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Revision: 4264
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1 plouden 4192 %% This BibTeX bibliography file was created using BibDesk.
2     %% http://bibdesk.sourceforge.net/
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5 plouden 4264 %% Created for Patrick Louden at 2014-12-16 16:36:38 -0500
6 plouden 4192
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8     %% Saved with string encoding Unicode (UTF-8)
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10    
11    
12 plouden 4264 @article{Bordat02,
13     Author = {Patrice Bordat and Florian M\"uller-Plathe},
14     Date-Added = {2014-12-16 21:34:06 +0000},
15     Date-Modified = {2014-12-16 21:35:59 +0000},
16     Journal = {J. Chem. Phys.},
17     Keywords = {RNEMD},
18     Pages = {3362},
19     Title = {The shear viscosity of molecular fluids: A calculation by reverse nonequilibrium molecular dynamics},
20     Volume = {116},
21     Year = {2002}}
22    
23     @article{Muller99,
24     Author = {M\"uller-Plathe, Florian},
25     Date-Added = {2014-12-16 21:27:33 +0000},
26     Date-Modified = {2014-12-16 21:27:41 +0000},
27     Doi = {10.1103/PhysRevE.59.4894},
28     Issue = {5},
29     Journal = {Phys. Rev. E},
30     Month = {May},
31     Numpages = {5},
32     Pages = {4894--4898},
33     Publisher = {American Physical Society},
34     Title = {Reversing the perturbation in nonequilibrium molecular dynamics: An easy way to calculate the shear viscosity of fluids},
35     Url = {http://link.aps.org/doi/10.1103/PhysRevE.59.4894},
36     Volume = {59},
37     Year = {1999},
38     Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevE.59.4894},
39     Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevE.59.4894}}
40    
41 plouden 4263 @article{Cavalcanti07,
42     Author = {Cavalcanti, W. L. and Chen, X. and M{\"u}ller-Plathe, F.},
43     Date-Added = {2014-12-16 21:23:51 +0000},
44     Date-Modified = {2014-12-16 21:24:07 +0000},
45     Doi = {10.1002/pssa.200675201},
46     Issn = {1862-6319},
47     Journal = {physica status solidi (a)},
48     Keywords = {02.70.Ns, 05.10.−a, 07.05.Tp, 61.20.Ja, 66.20.+d, 67.57.Hi},
49     Number = {4},
50     Pages = {935--939},
51     Publisher = {WILEY-VCH Verlag},
52     Title = {Shear viscosity calculations through a reverse nonequilibrium method},
53     Url = {http://dx.doi.org/10.1002/pssa.200675201},
54     Volume = {204},
55     Year = {2007},
56     Bdsk-Url-1 = {http://dx.doi.org/10.1002/pssa.200675201}}
57    
58 gezelter 4254 @article{Ho:2011zr,
59     Abstract = {Understanding and predicting the behavior of water, especially in contact with various surfaces, is a scientific challenge. Molecular-level understanding of hydrophobic effects and their macroscopic consequences, in particular, is critical to many applications. Macroscopically, a surface is classified as hydrophilic or hydrophobic depending on the contact angle formed by a water droplet. Because hydrophobic surfaces tend to cause water slip whereas hydrophilic ones do not, the former surfaces can yield self-cleaning garments and ice-repellent materials whereas the latter cannot. The results presented herein suggest that this dichotomy might be purely coincidental. Our simulation results demonstrate that hydrophilic surfaces can show features typically associated with hydrophobicity, namely liquid water slip. Further analysis provides details on the molecular mechanism responsible for this surprising result.},
60     Author = {Ho, Tuan Anh and Papavassiliou, Dimitrios V. and Lee, Lloyd L. and Striolo, Alberto},
61     Date-Added = {2014-12-15 15:24:31 +0000},
62     Date-Modified = {2014-12-15 15:24:33 +0000},
63     Doi = {10.1073/pnas.1105189108},
64     Eprint = {http://www.pnas.org/content/108/39/16170.full.pdf+html},
65     Journal = {Proceedings of the National Academy of Sciences},
66     Number = {39},
67     Pages = {16170-16175},
68     Title = {Liquid water can slip on a hydrophilic surface},
69     Url = {http://www.pnas.org/content/108/39/16170.abstract},
70     Volume = {108},
71     Year = {2011},
72     Bdsk-Url-1 = {http://www.pnas.org/content/108/39/16170.abstract},
73     Bdsk-Url-2 = {http://dx.doi.org/10.1073/pnas.1105189108}}
74    
75     @article{Bouzigues:2008ys,
76     Author = {Bouzigues, C. and Tabeling, P. and Bocquet, L.},
77     Date-Added = {2014-12-15 15:17:45 +0000},
78     Date-Modified = {2014-12-15 15:17:47 +0000},
79     Doi = {10.1103/PhysRevLett.101.114503},
80     Issue = {11},
81     Journal = {Phys. Rev. Lett.},
82     Month = {Sep},
83     Numpages = {4},
84     Pages = {114503},
85     Publisher = {American Physical Society},
86     Title = {Nanofluidics in the Debye Layer at Hydrophilic and Hydrophobic Surfaces},
87     Url = {http://link.aps.org/doi/10.1103/PhysRevLett.101.114503},
88     Volume = {101},
89     Year = {2008},
90     Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevLett.101.114503},
91     Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevLett.101.114503}}
92    
93     @article{Lasne:2008vn,
94     Author = {Lasne, D. and Maali, A. and Amarouchene, Y. and Cognet, L. and Lounis, B. and Kellay, H.},
95     Date-Added = {2014-12-15 15:15:12 +0000},
96     Date-Modified = {2014-12-15 15:15:13 +0000},
97     Doi = {10.1103/PhysRevLett.100.214502},
98     Issue = {21},
99     Journal = {Phys. Rev. Lett.},
100     Month = {May},
101     Numpages = {4},
102     Pages = {214502},
103     Publisher = {American Physical Society},
104     Title = {Velocity Profiles of Water Flowing Past Solid Glass Surfaces Using Fluorescent Nanoparticles and Molecules as Velocity Probes},
105     Url = {http://link.aps.org/doi/10.1103/PhysRevLett.100.214502},
106     Volume = {100},
107     Year = {2008},
108     Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevLett.100.214502},
109     Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevLett.100.214502}}
110    
111     @article{Schaeffel:2013kx,
112     Author = {Schaeffel, David and Yordanov, Stoyan and Schmelzeisen, Marcus and Yamamoto, Tetsuya and Kappl, Michael and Schmitz, Roman and D\"unweg, Burkhard and Butt, Hans-J\"urgen and Koynov, Kaloian},
113     Date-Added = {2014-12-15 15:13:13 +0000},
114     Date-Modified = {2014-12-15 15:13:15 +0000},
115     Doi = {10.1103/PhysRevE.87.051001},
116     Issue = {5},
117     Journal = {Phys. Rev. E},
118     Month = {May},
119     Numpages = {4},
120     Pages = {051001},
121     Publisher = {American Physical Society},
122     Title = {Hydrodynamic boundary condition of water on hydrophobic surfaces},
123     Url = {http://link.aps.org/doi/10.1103/PhysRevE.87.051001},
124     Volume = {87},
125     Year = {2013},
126     Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevE.87.051001},
127     Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevE.87.051001}}
128    
129     @article{Sendner:2009uq,
130     Author = {Sendner, Christian and Horinek, Dominik and Bocquet, Lyderic and Netz, Roland R.},
131     Date-Added = {2014-12-15 14:58:24 +0000},
132     Date-Modified = {2014-12-15 14:58:24 +0000},
133     Doi = {10.1021/la901314b},
134     Eprint = {http://dx.doi.org/10.1021/la901314b},
135     Journal = {Langmuir},
136     Note = {PMID: 19591481},
137     Number = {18},
138     Pages = {10768-10781},
139     Title = {Interfacial Water at Hydrophobic and Hydrophilic Surfaces: Slip, Viscosity, and Diffusion},
140     Url = {http://dx.doi.org/10.1021/la901314b},
141     Volume = {25},
142     Year = {2009},
143     Bdsk-Url-1 = {http://dx.doi.org/10.1021/la901314b}}
144    
145 gezelter 4247 @article{Fennell:2005fk,
146     Author = {Fennell, Christopher J. and Gezelter, J. Daniel},
147     Date-Added = {2014-12-11 16:43:07 +0000},
148     Date-Modified = {2014-12-11 16:43:07 +0000},
149     Doi = {10.1021/ct050005s},
150     Eprint = {http://dx.doi.org/10.1021/ct050005s},
151     Journal = {Journal of Chemical Theory and Computation},
152     Number = {4},
153     Pages = {662-667},
154     Title = {Computational Free Energy Studies of a New Ice Polymorph Which Exhibits Greater Stability than Ice Ih},
155     Url = {http://dx.doi.org/10.1021/ct050005s},
156     Volume = {1},
157     Year = {2005},
158     Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct050005s}}
159    
160 plouden 4246 @article{Young05,
161     Author = {T. Young},
162     Date-Added = {2014-12-10 22:18:00 +0000},
163     Date-Modified = {2014-12-10 22:18:37 +0000},
164     Journal = {Phil. Trans. R. Soc. Lond.},
165     Pages = {65-87},
166     Title = {An Essay on the Cohesion of Fluids},
167     Volume = {95},
168     Year = {1805}}
169    
170     @article{Koishi09,
171     Author = {Koishi, Takahiro and Yasuoka, Kenji and Fujikawa, Shigenori and Ebisuzaki, Toshikazu and Zeng, Xiao Cheng},
172     Date-Added = {2014-12-10 22:10:55 +0000},
173     Date-Modified = {2014-12-10 22:12:14 +0000},
174     Journal = {PNAS},
175     Keywords = {nano, contact angle, pillars, surface},
176     Pages = {8435-8440},
177     Title = {Coexistence and transition between Cassie and Wenzel state on pillared hydrophobic surface},
178     Volume = {106},
179     Year = {2009}}
180    
181 plouden 4244 @article{Molinero09,
182     Author = {Valeria Molinero and Emily B. Moore},
183     Date-Added = {2014-12-09 20:32:05 +0000},
184     Date-Modified = {2014-12-09 20:32:58 +0000},
185     Journal = {J. Phys. Chem. B.},
186     Keywords = {water model, mW model},
187     Pages = {4008-4016},
188     Title = {Water Modeled As an Intermediate Element between Carbon and Sillicon},
189     Volume = {113},
190     Year = {2009}}
191    
192     @article{Garcia-Fernandez:2006pb,
193     Author = {Garc{\'\i}a Fern{\'a}ndez, Ram{\'o}n and Abascal, Jos{\'e} L. F. and Vega, Carlos},
194     Date-Added = {2014-12-09 19:23:55 +0000},
195     Date-Modified = {2014-12-09 19:23:55 +0000},
196     Doi = {http://dx.doi.org/10.1063/1.2183308},
197     Eid = 144506,
198     Journal = {The Journal of Chemical Physics},
199     Number = {14},
200     Pages = {-},
201     Title = {The melting point of ice Ih for common water models calculated from direct coexistence of the solid-liquid interface},
202     Url = {http://scitation.aip.org/content/aip/journal/jcp/124/14/10.1063/1.2183308},
203     Volume = {124},
204     Year = {2006},
205     Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/124/14/10.1063/1.2183308},
206     Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.2183308}}
207    
208 plouden 4242 @article{Hirvi06,
209     Author = {Janne T. Hirvi and Tapani A. Pakkanen},
210     Date-Added = {2014-12-08 21:57:42 +0000},
211     Date-Modified = {2014-12-08 21:59:15 +0000},
212     Journal = {J. Chem. Phys.},
213     Keywords = {contact angle},
214     Pages = {144712},
215     Title = {Molecular dynamics simulations of water droplets on polymer surfaces},
216     Volume = {125},
217     Year = {2006}}
218    
219     @article{Hautman91,
220     Author = {Joseph Hautman and Michael L. Klein},
221     Date-Added = {2014-12-08 21:55:44 +0000},
222     Date-Modified = {2014-12-08 21:57:40 +0000},
223     Journal = {Phys. Rev. Lett.},
224     Keywords = {contact angle},
225     Number = {13},
226     Pages = {1763-1766},
227     Title = {Microscopic Wetting Phenomena},
228     Volume = {67},
229     Year = {1991}}
230    
231     @article{Ruijter99,
232     Author = {M. J. de Ruijter and T. D. Blake and J. De Coninck},
233     Date-Added = {2014-12-08 19:46:25 +0000},
234     Date-Modified = {2014-12-08 19:47:33 +0000},
235     Journal = {Langmuir},
236     Keywords = {contact angle},
237     Pages = {7836-7847},
238     Title = {Dynamic Wetting Studied by Molecular Modeling Simulations of Droplet Spreading},
239     Volume = {15},
240     Year = {1999}}
241    
242 plouden 4231 @article{Ritchie12,
243     Author = {John A. Ritchie and Jamileh Seyed Yazdi and Dusan Bratko and Alenka Luzar},
244     Date-Added = {2014-12-05 19:20:33 +0000},
245     Date-Modified = {2014-12-05 19:21:36 +0000},
246     Journal = {J. Phys. Chem. C},
247     Keywords = {surface, contact angle, electrowetting},
248     Pages = {8634-8641},
249     Title = {Metastable Sessile Nanodroplets on Nanopatterned Surfaces},
250     Volume = {116},
251     Year = {2012}}
252    
253     @article{Daub11,
254     Author = {Christopher D. Daub and Dusan Bratko and Alenka Luzar},
255     Date-Added = {2014-12-05 19:19:04 +0000},
256     Date-Modified = {2014-12-05 19:20:29 +0000},
257     Journal = {J. Phys. Chem. C},
258     Keywords = {surface, contact angle, electrowetting},
259     Pages = {22393-22399},
260     Title = {Electric control of wetting by salty nanodrops: molecular dynamics simulations},
261     Volume = {115},
262     Year = {2011}}
263    
264     @article{Daub10,
265     Author = {Christopher D. Daub and Jihang Wang and Shobhit Kudesia and Dusan Bratko and Alenka Luzar},
266     Date-Added = {2014-12-05 19:17:45 +0000},
267     Date-Modified = {2014-12-05 19:19:00 +0000},
268     Journal = {Faraday Discussions},
269     Keywords = {contact angle, surface, electrowetting},
270     Pages = {67-77},
271     Title = {The influence of molecular-scale roughness on the surface spreading of an aqueous nanodrop},
272     Volume = {146},
273     Year = {2010}}
274    
275     @article{Daub07,
276     Author = {Christopher D. Daub and Dusan Bratko and Kevin Leung and Alenka Luzar},
277     Date-Added = {2014-12-05 19:16:05 +0000},
278     Date-Modified = {2014-12-05 19:17:33 +0000},
279     Journal = {J. Phys. Chem. C. Lett.},
280     Keywords = {contact angle, surface, electrowetting},
281     Pages = {505-509},
282     Title = {Electrowetting at the Nanoscale},
283     Volume = {111},
284     Year = {2007}}
285    
286     @article{Manukyan11,
287     Author = {G. Manukyan and J. M. Oh and D. van den Ende and R. G. H. Lammertink and F. Mugele},
288     Date-Added = {2014-12-05 19:06:11 +0000},
289     Date-Modified = {2014-12-05 19:08:49 +0000},
290     Journal = {Phys. Rev. Lett.},
291     Keywords = {experimental, surface, contact angle, electrowetting},
292     Pages = {014501},
293     Title = {Electric switching of wetting states on superhydrophobic surfaces: a route towards reversible Cassie-to-Wenzel transitions},
294     Volume = {106},
295     Year = {2011}}
296    
297     @article{Dhindsa06,
298     Author = {M. S. Dhindsa and N. R. Smith and J. Heikenfeld},
299     Date-Added = {2014-12-05 18:08:22 +0000},
300     Date-Modified = {2014-12-05 18:09:22 +0000},
301     Journal = {Langmuir},
302     Keywords = {experimental, surface, contact angle, electrowetting},
303     Pages = {9030-9034},
304     Title = {Reversible electrowetting of vertically aligned superhydrophobic carbon nanofibers},
305     Volume = {22},
306     Year = {2006}}
307    
308     @article{Herbertson06,
309     Author = {D. L. Herbertson and C. R. Evans and N. J. Shirtcliffe and G. McHale and M. I. Newton},
310     Date-Added = {2014-12-05 18:06:20 +0000},
311     Date-Modified = {2014-12-05 18:08:17 +0000},
312     Journal = {Sensors and Actuators A},
313     Keywords = {experimental, surface, contact angle, electrowetting},
314     Pages = {189-193},
315     Title = {Electrowetting on superhydrophobic SU-8 patterned surfaces},
316     Volume = {130-131},
317     Year = {2006}}
318    
319     @article{Verplanck07,
320     Author = {N. Verplanck and E. Galopin and J.-C. Camart and V. Thomy},
321     Date-Added = {2014-12-05 18:04:34 +0000},
322     Date-Modified = {2014-12-05 18:06:11 +0000},
323     Journal = {Nano Letters},
324     Keywords = {experimental,surface, contact angle, electrowetting},
325     Number = {3},
326     Pages = {813-817},
327     Title = {Reversible electrowetting on superhydrophobic silicon nanowires},
328     Volume = {7},
329     Year = {2007}}
330    
331     @article{Sun04,
332     Author = {T. Sun and G. Wang and L. Feng and B. Liu and Y. Ma and L. Jiang and D. Zhu},
333     Date-Added = {2014-12-05 18:01:24 +0000},
334     Date-Modified = {2014-12-05 18:03:03 +0000},
335     Journal = {Angew. Chem. Int. Ed.},
336     Keywords = {experimental, contact angle, surface},
337     Pages = {357-360},
338     Title = {Reversible switching between superhydrophilicity and superhydrophobicity},
339     Volume = {43},
340     Year = {2004}}
341    
342     @article{Liu04,
343     Author = {H. Liu and L. Feng and J. Zhai and L. Jiang and D. Zhu},
344     Date-Added = {2014-12-05 17:59:40 +0000},
345     Date-Modified = {2014-12-05 18:01:15 +0000},
346     Journal = {Langmuir},
347     Keywords = {experimental, surface, contact angle},
348     Pages = {5659-5661},
349     Title = {Reversible wettability of a chemical vapor deposition prepared ZnO film between superhydrophobicity and superhydrophilicty},
350     Volume = {20},
351     Year = {2004}}
352    
353     @article{Tadanaga00,
354     Author = {K. Tadanada and J. Morinaga and A. Matsuda and T. Minami},
355     Date-Added = {2014-12-05 17:56:24 +0000},
356     Date-Modified = {2014-12-05 17:58:00 +0000},
357     Journal = {Chem. Matter.},
358     Keywords = {experimental, contact angle, surface},
359     Pages = {590-592},
360     Title = {Superhyrophobic-Superhydrophilic Micropatterning on Flowerlike Alumina Coating Film by the Sol-Gel Method},
361     Volume = {12},
362     Year = {2000}}
363    
364     @article{Ahuja08,
365     Author = {A. Ahuja and J. A. Taylor and V. Lifton and A. A. Sidorenko and T. R. Salamon and E. J. Lobaton and P. Kolodner and T. N. Krupenkin},
366     Date-Added = {2014-12-05 17:48:19 +0000},
367     Date-Modified = {2014-12-05 17:50:42 +0000},
368     Journal = {Langmuir},
369     Keywords = {experimental, contact angle, nano, surface},
370     Pages = {9-14},
371     Title = {Nanonails: A Simple Geometric Approach to Electrically Tunable Superlyophobic Surfaces},
372     Volume = {24},
373     Year = {2008}}
374    
375 plouden 4230 @article{Sazaki12,
376     Author = {Sazaki, G. and Zepeda, S. and Nakatsubo, S. and Yokomine, M. and Furukawa, Y.},
377     Date-Added = {2014-12-04 22:09:50 +0000},
378     Date-Modified = {2014-12-04 22:11:05 +0000},
379     Journal = {PNAS},
380     Keywords = {QLL, crystal surface},
381     Number = {4},
382     Pages = {1052-1055},
383     Title = {Quasi-liquid layers on ice crystal surfaces are made up of two different phases},
384     Volume = {109},
385     Year = {2012}}
386    
387     @article{Sazaki10,
388     Author = {Sazaki, G. and Zepeda, S. and Nakatsubo, S. and Yokoyama, E. and Furukawa, Y.},
389     Date-Added = {2014-12-04 22:07:48 +0000},
390     Date-Modified = {2014-12-04 22:09:47 +0000},
391     Journal = {PNAS},
392     Keywords = {QLL, microscopy, crystal surface},
393     Number = {46},
394     Pages = {19702-19707},
395     Title = {Elementary steps at the surface of ice crystals visualized by advanced optical microscopy},
396     Volume = {107},
397     Year = {2010}}
398    
399     @article{Nada11b,
400     Author = {H. Nada},
401     Date-Added = {2014-12-04 20:55:30 +0000},
402     Date-Modified = {2014-12-04 20:56:52 +0000},
403 gezelter 4243 Journal = {Crystal growth \& design},
404 plouden 4230 Keywords = {Crystal growth},
405     Number = {7},
406     Pages = {3130-3136},
407     Title = {Analysis of ice crystal growth shape under high pressure using molecular dynamics simulation},
408     Volume = {11},
409     Year = {2011}}
410    
411     @article{Nada08,
412     Author = {H. Nada and Y. Furukawa},
413     Date-Added = {2014-12-04 20:24:34 +0000},
414     Date-Modified = {2014-12-04 20:25:49 +0000},
415     Journal = {J. Phys. Chem. B.},
416     Keywords = {Antifreeze proteins},
417     Pages = {7111-7119},
418     Title = {Growth inhibition mechanism of an ice-water interface by a mutant of winter flounder antifreeze protein: A molecular dynamics study},
419     Volume = {112},
420     Year = {2008}}
421    
422     @article{Nada11,
423     Author = {H. Nada and Y. Furukawa},
424     Date-Added = {2014-12-04 20:20:34 +0000},
425     Date-Modified = {2014-12-04 20:21:48 +0000},
426     Journal = {PCCP},
427     Keywords = {Antifreeze proteins},
428     Pages = {19936-19942},
429     Title = {Growth inhibition at the ice prismatic plane induced by a spruce budworm antifreeze protein: a molecular dynamics simulation study},
430     Volume = {13},
431     Year = {2011}}
432    
433     @article{Vrbka07,
434     Author = {Vrbka, L. and Jungwirth, P.},
435     Date-Added = {2014-12-04 19:16:47 +0000},
436     Date-Modified = {2014-12-04 19:18:30 +0000},
437     Journal = {Journal of Molecular Liquids},
438     Keywords = {SPC/E, melting point, salt, NaCl},
439     Pages = {64-70},
440     Title = {Molecular dynamics simulations of freezing of water and salt solutions},
441     Volume = {134},
442     Year = {2007}}
443    
444     @article{Fernandez06,
445     Author = {Garcia Fernandec, R. and Abascal, J. L. F. and Vega, C.},
446     Date-Added = {2014-12-04 19:02:51 +0000},
447     Date-Modified = {2014-12-04 19:04:36 +0000},
448     Journal = {J. Chem. Phys.},
449     Keywords = {melting point, SPC/E, TIP4P, TIP4P-Ew, TIP4P/Ice, TIP4P/2005, TIP5P, TIP5P-Ew},
450     Pages = {144506},
451     Title = {The melting point of ice Ih for common water models calculated from direct coexistence of the solid-liquid interface},
452     Volume = {124},
453     Year = {2006}}
454    
455     @article{Sanz04b,
456 plouden 4244 Author = {E. Sanz and C. Vega and J. L. F. Abascal and L. G. MacDowell},
457 plouden 4230 Date-Added = {2014-12-04 18:59:12 +0000},
458 plouden 4231 Date-Modified = {2014-12-05 19:30:52 +0000},
459 plouden 4230 Journal = {Phys. Rev. Lett.},
460     Keywords = {SPC/E, TIP4P, phase diagram},
461     Number = {25},
462     Pages = {255701},
463     Title = {Phase Diagram of Water from Computer Simulation},
464     Volume = {92},
465     Year = {2004}}
466    
467     @article{Abascal07,
468 plouden 4244 Author = {Abascal, J. L. F. and Garcia Fernandec, R. and MacDowell, L. G. and Sanz, E. and Vega, C.},
469 plouden 4230 Date-Added = {2014-12-04 18:28:27 +0000},
470     Date-Modified = {2014-12-04 18:31:09 +0000},
471     Journal = {Journal of Molecular Liquids},
472     Keywords = {SPC, SPC/E, TIP4P, TIP4P/Ice, TIP4P/2005, melting point},
473     Pages = {214},
474     Title = {Ice: A fruitful source of information about liquid water},
475     Volume = {136},
476     Year = {2007}}
477    
478     @article{Koyama04,
479 plouden 4244 Author = {Koyama, Yuji and Tanaka, Hideki and Gao, Gunangtu and Zeng, X. C.},
480 plouden 4230 Date-Added = {2014-12-04 18:23:38 +0000},
481     Date-Modified = {2014-12-04 18:25:40 +0000},
482     Journal = {J. Chem. Phys.},
483     Keywords = {TIP4P, TIP5P, melting point},
484     Pages = {7926},
485     Title = {Melting points and thermal expansitivities of proton-disordered hexangonal ice with several model potentials},
486     Volume = {121},
487     Year = {2004}}
488    
489     @article{Wang05,
490     Author = {Wang, J. and Yoo, S. and Bai, J. and Morris, James R. and Zeng, X. C.},
491     Date-Added = {2014-12-04 18:20:24 +0000},
492     Date-Modified = {2014-12-04 18:22:11 +0000},
493     Journal = {J. Chem. Phys.},
494 plouden 4244 Keywords = {TIP4P, TIP5P, TIP4P-Ew, TIP5P-Ew, melting point,},
495 plouden 4230 Pages = {036101},
496     Title = {Melting temperature of ice Ih calculated from coexisting solid-liquid phases},
497     Volume = {123},
498     Year = {2005}}
499    
500     @article{Gao00,
501     Author = {Gao, G. T. and Zeng, X. C.},
502     Date-Added = {2014-12-04 18:17:33 +0000},
503     Date-Modified = {2014-12-04 18:19:06 +0000},
504     Journal = {J. Chem. Phys.},
505     Keywords = {TIP4P, melting point},
506     Pages = {8534},
507     Title = {The melting temperature of proton-disordered hexagonal ice: A computer simulation of 4-site transferable intermolecular potential model of water},
508     Volume = {112},
509     Year = {2000}}
510    
511     @article{Abascal05b,
512 plouden 4244 Author = {Abascal, J. L. F. and Sanz, E. and Garcia Fernandec, R. and Vega, C.},
513 plouden 4230 Date-Added = {2014-12-04 17:33:13 +0000},
514     Date-Modified = {2014-12-04 17:34:28 +0000},
515     Journal = {J. Chem. Phys.},
516     Keywords = {TIP4P/Ice, water model, ice model},
517     Pages = {234511},
518     Title = {A potential model for the study of ices and amorphous water: TIP4P/Ice},
519     Volume = {122},
520     Year = {2005}}
521    
522     @article{Abascal05,
523     Author = {Abascal, J. L. F. and Vega, C.},
524     Date-Added = {2014-12-04 17:31:39 +0000},
525     Date-Modified = {2014-12-04 17:32:47 +0000},
526     Journal = {J. Chem. Phys.},
527     Keywords = {TIP4P/2005, water model},
528     Pages = {234505},
529     Title = {A general purpose model for the condensed phases of water: TIP4P/2005},
530     Volume = {123},
531     Year = {2005}}
532    
533     @article{Jorgensen85,
534     Author = {Jorgensen, W. L. and Madura, J. D.},
535     Date-Added = {2014-12-04 17:28:22 +0000},
536     Date-Modified = {2014-12-04 17:30:26 +0000},
537     Journal = {Mol. Phys.},
538     Pages = {1381-1392},
539     Title = {Temperature and size dependence for monte carlo simulations of TIP4P water},
540     Volume = {56},
541     Year = {1985}}
542    
543     @article{Berendsen81,
544     Author = {Berendsen, H. J. C. and Postma, J. P. M and van Gunsteren, W. F. and Hermans, J.},
545     Date-Added = {2014-12-04 17:24:52 +0000},
546 plouden 4246 Date-Modified = {2014-12-10 22:31:51 +0000},
547 plouden 4230 Journal = {Intermolecular Forces},
548     Pages = {331},
549 plouden 4246 Title = {Interaction models for water in relation to protein hydration},
550 plouden 4230 Year = {1981}}
551    
552     @article{Bell08,
553 plouden 4244 Author = {Bell, Robin E.},
554 plouden 4230 Date-Added = {2014-12-04 16:42:53 +0000},
555     Date-Modified = {2014-12-04 16:44:20 +0000},
556     Journal = {Nature Geoscience},
557     Keywords = {ice-water friction},
558     Pages = {297-304},
559     Title = {The role of subglacial water in ice-sheet mass balance},
560     Volume = {1},
561     Year = {2008}}
562    
563     @article{Cuffey99,
564     Author = {Cuffey, K. M. and Conway, H. and Hallet, B. and Gades, A. M. and Raymond, C. F.},
565     Date-Added = {2014-12-04 16:22:37 +0000},
566     Date-Modified = {2014-12-04 16:40:21 +0000},
567     Journal = {Geophysical Research Letters},
568     Keywords = {ice-water friction},
569     Pages = {751-754},
570     Title = {Interfacial water in polar glaciers and glacier sliding at -17 C},
571     Volume = {26},
572     Year = {1999}}
573    
574     @article{Lishman13,
575     Author = {Lishman, B. and Sammonds, P. R. and Feltham, D. L.},
576     Date-Added = {2014-12-04 15:49:46 +0000},
577     Date-Modified = {2014-12-04 22:46:37 +0000},
578     Journal = {Cold Regions Science and Technology},
579     Keywords = {ice-ice friction},
580     Pages = {9-13},
581     Title = {Critical slip and time dependence in sea ice friction},
582     Volume = {90-91},
583     Year = {2013}}
584    
585     @article{Pritchard12,
586     Author = {Pritchard, R. S. and Knoke, G. S. and Echert, D. C. "Skip"},
587     Date-Added = {2014-12-04 15:42:01 +0000},
588     Date-Modified = {2014-12-04 15:44:47 +0000},
589     Journal = {Cold Regions Science and Technology},
590     Keywords = {ice-ice friction},
591     Pages = {8-16},
592     Title = {Sliding friction of sea ice blocks},
593     Volume = {76-77},
594     Year = {2012}}
595    
596     @article{Sukhorukov13,
597     Author = {Sukhorukov, S. and Loset, S.},
598     Date-Added = {2014-12-04 15:39:43 +0000},
599     Date-Modified = {2014-12-04 15:41:18 +0000},
600     Journal = {Cold Regions Science and Technology},
601     Keywords = {ice-ice friction},
602     Pages = {1-12},
603     Title = {Friction of sea ice on sea ice},
604     Volume = {94},
605     Year = {2013}}
606    
607     @article{Casassa91,
608     Author = {Casassa, G. and Narita, H. and Maeno, N.},
609     Date-Added = {2014-12-04 15:36:55 +0000},
610     Date-Modified = {2014-12-04 15:39:02 +0000},
611 plouden 4244 Journal = {J. Appl. Phys.},
612 plouden 4230 Keywords = {ice-ice friction},
613     Number = {6},
614     Pages = {3745},
615     Title = {Shear cell experiments of snow and ice friction},
616     Volume = {69},
617     Year = {1991}}
618    
619     @article{Golding10,
620     Author = {N. Golding, E. M. Schulson, C. E. Renshaw},
621     Date-Added = {2014-12-04 15:28:06 +0000},
622     Date-Modified = {2014-12-04 15:29:04 +0000},
623     Journal = {Acta Materialia},
624     Pages = {5043-5056},
625     Title = {Shear faulting and localized heating in ice: The influence of confinement},
626     Volume = {58},
627     Year = {2010}}
628    
629     @article{Samadashvili13,
630     Annote = {Molecular dynamics simulations of ice Ih where two blocks of ice are compressed against on another with a load at varying temperatures and sheared past one another. This study was conducted at multiple loads and multiple temperatures to determine the behavior of the coefficient of friction, as well as with several water models including the SPC, TIP4P, TIP4P/2005, and TIP4P/Ice.},
631 plouden 4231 Author = {N. Samadashvili and B. Reischl and T. Hynninen and T. Ala-Nissila and A. S. Foster},
632 plouden 4230 Date-Added = {2014-12-04 14:55:07 +0000},
633 plouden 4231 Date-Modified = {2014-12-05 19:29:39 +0000},
634 plouden 4230 Journal = {Friction},
635     Keywords = {ice friction},
636     Pages = {242-251},
637     Title = {Atomistic simulations of friction at an ice-ice interface},
638     Volume = {1},
639     Year = {2013}}
640    
641     @article{Sanz04,
642     Annote = {Using the MC (and Rahman-Parrinello-type MC), and Gibbs-Duhem, the phase diagram for the TIP4P water model is generated. Ices (I, II, III, V, VI, and VII) are found to be stable, while ices (IV, IX) are found to be metastable. Ice I melting point at p=1bar to be Tm = 232(5)K. TIP5P ice I melting point found to be Tm=274(5)K. },
643 plouden 4231 Author = {E. Sanz and C. Vega and J. L. F. Abascal and L. G. MacDowell},
644 plouden 4230 Date-Added = {2014-11-25 17:32:43 +0000},
645 plouden 4231 Date-Modified = {2014-12-05 19:30:08 +0000},
646 plouden 4230 Journal = {J. Chem. Phys.},
647     Keywords = {Ice, phase diagram, TIP4P, TIP5P},
648     Number = {2},
649     Pages = {1165},
650     Title = {Tracing the phase diagram of the gour-site water potential (TIP4P)},
651     Volume = {121},
652     Year = {2004}}
653    
654     @article{Zhang14,
655     Annote = {Investigated the effect of surface roughness of a LJ surface on rate of ice nucleation using mW water model. Nucleation found to be promoted if surface roughness if the characteristic length of the surface matches well with ice crystal. Surface "roughness" was a pillared surface, similar to Cassie-Wenzel transition surfaces.},
656     Author = {Xiang-Xiong, Min Chen, Ming Fu},
657     Date-Added = {2014-11-21 19:45:57 +0000},
658     Date-Modified = {2014-11-21 19:49:05 +0000},
659     Journal = {J. Chem. Phys.},
660     Pages = {124709},
661     Title = {Impact of surface nanostructure on ice nucleation},
662     Volume = {141},
663     Year = {2014}}
664    
665     @article{Conde08,
666     Annote = {MD simulations of ice Ih / vaccum interfaces with the SPC/E, TIP4P, TIP4P/Ice, and Tip4P/2005 water models. Used tetrahedrality as measurement of liquid layer thickness. },
667     Author = {M. M. Conde, C. Vega, A. Patrykiejew},
668     Date-Added = {2014-11-21 19:16:18 +0000},
669     Date-Modified = {2014-12-04 22:38:15 +0000},
670     Journal = {J. Chem. Phys.},
671     Keywords = {QLL},
672     Pages = {014702-1},
673     Title = {The thickness of a liquid layer on the free surface of ice as obtained from computer simulation},
674     Volume = {129},
675     Year = {2008}}
676    
677     @article{Limmer14,
678     Author = {David T. Limmer and David Chandler},
679     Date-Added = {2014-11-19 19:31:03 +0000},
680     Date-Modified = {2014-12-04 22:47:00 +0000},
681     Journal = {J. Chem. Phys.},
682     Keywords = {QLL, mW model},
683     Pages = {18C505-1},
684     Title = {Premelting, fluctuations, and coarse-graining of water-ice interface},
685     Volume = {141},
686     Year = {2014}}
687    
688 plouden 4192 @article{Louden13,
689     Author = {Louden, Patrick B. and Gezelter, J. Daniel},
690     Date-Added = {2014-06-24 14:10:37 +0000},
691     Date-Modified = {2014-06-24 14:10:53 +0000},
692     Doi = {http://dx.doi.org/10.1063/1.4832378},
693     Eid = 194710,
694     Journal = {The Journal of Chemical Physics},
695     Number = {19},
696     Pages = {-},
697     Title = {Simulations of solid-liquid friction at ice-Ih/water interfaces},
698     Url = {http://scitation.aip.org/content/aip/journal/jcp/139/19/10.1063/1.4832378},
699     Volume = {139},
700     Year = {2013},
701     Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/139/19/10.1063/1.4832378},
702     Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.4832378}}
703    
704     @article{Beaglehole93,
705     Author = {Beaglehole, D. and Wilson, P.},
706     Date-Added = {2013-09-10 14:24:51 +0000},
707     Date-Modified = {2013-09-10 14:24:58 +0000},
708     Doi = {10.1021/j100144a025},
709     Eprint = {http://pubs.acs.org/doi/pdf/10.1021/j100144a025},
710     Journal = {The Journal of Physical Chemistry},
711     Number = {42},
712     Pages = {11053-11055},
713     Title = {Thickness and anisotropy of the ice-water interface},
714     Url = {http://pubs.acs.org/doi/abs/10.1021/j100144a025},
715     Volume = {97},
716     Year = {1993},
717     Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/j100144a025},
718     Bdsk-Url-2 = {http://dx.doi.org/10.1021/j100144a025}}
719    
720     @article{Bryk02,
721     Author = {Taras Bryk and A. D. J. Haymet},
722     Date-Added = {2013-09-10 14:23:32 +0000},
723     Date-Modified = {2013-09-10 14:23:42 +0000},
724     Doi = {10.1063/1.1519538},
725     Journal = {The Journal of Chemical Physics},
726     Keywords = {liquid structure; molecular dynamics method; water; ice; interface structure},
727     Number = {22},
728     Pages = {10258-10268},
729     Publisher = {AIP},
730     Title = {Ice 1h/water interface of the SPC/E model: Molecular dynamics simulations of the equilibrium basal and prism interfaces},
731     Url = {http://link.aip.org/link/?JCP/117/10258/1},
732     Volume = {117},
733     Year = {2002},
734     Bdsk-Url-1 = {http://link.aip.org/link/?JCP/117/10258/1},
735     Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.1519538}}
736    
737     @article{Gay02,
738     Author = {S. C. Gay and E. J. Smith and A. D. J. Haymet},
739     Date-Added = {2013-09-10 14:22:50 +0000},
740     Date-Modified = {2013-09-10 14:22:54 +0000},
741     Doi = {10.1063/1.1471556},
742     Journal = {The Journal of Chemical Physics},
743     Keywords = {ice; melting; molecular dynamics method; crystal structure; digital simulation},
744     Number = {20},
745     Pages = {8876-8880},
746     Publisher = {AIP},
747     Title = {Dynamics of melting and stability of ice 1h: Molecular-dynamics simulations of the SPC/E model of water},
748     Url = {http://link.aip.org/link/?JCP/116/8876/1},
749     Volume = {116},
750     Year = {2002},
751     Bdsk-Url-1 = {http://link.aip.org/link/?JCP/116/8876/1},
752     Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.1471556}}
753    
754     @article{Duman:2001qy,
755     Author = {Duman, John G},
756     Date-Added = {2013-09-10 14:21:59 +0000},
757     Date-Modified = {2013-09-10 14:22:07 +0000},
758     Doi = {10.1146/annurev.physiol.63.1.327},
759     Eprint = {http://www.annualreviews.org/doi/pdf/10.1146/annurev.physiol.63.1.327},
760     Journal = {Annual Review of Physiology},
761     Note = {PMID: 11181959},
762     Number = {1},
763     Pages = {327-357},
764     Title = {ANTIFREEZE AND ICE NUCLEATOR PROTEINS IN TERRESTRIAL ARTHROPODS},
765     Url = {http://www.annualreviews.org/doi/abs/10.1146/annurev.physiol.63.1.327},
766     Volume = {63},
767     Year = {2001},
768     Bdsk-Url-1 = {http://www.annualreviews.org/doi/abs/10.1146/annurev.physiol.63.1.327},
769     Bdsk-Url-2 = {http://dx.doi.org/10.1146/annurev.physiol.63.1.327}}
770    
771     @article{Chapsky97,
772     Author = {Chapsky, Lars and Rubinsky, Boris},
773     Date = {1997/07/21},
774     Date-Added = {2013-09-10 14:21:02 +0000},
775     Date-Modified = {2013-09-10 14:21:09 +0000},
776     Id = {S0014-5793(97)00787-4},
777     Isbn = {0014-5793},
778     Journal = {FEBS letters},
779     Journal1 = {FEBS letters},
780     Journal2 = {FEBS Lett},
781     Keywords = {Antifreeze proteins; Protein adsorption; Temperature gradient thermometry; Ice},
782     Month = {07},
783     Number = {1},
784     Pages = {241--244},
785     Publisher = {Elsevier Science B.V.},
786     Title = {Kinetics of antifreeze protein-induced ice growth inhibition},
787     Ty = {ABST},
788     Url = {http://linkinghub.elsevier.com/retrieve/pii/S0014579397007874?showall=true},
789     Volume = {412},
790     Year = {1997},
791     Bdsk-Url-1 = {http://linkinghub.elsevier.com/retrieve/pii/S0014579397007874?showall=true}}
792    
793     @article{Weber83,
794     Annote = {doi: 10.1021/j100244a057},
795     Author = {Weber, Thomas A. and Stillinger, Frank H.},
796     Booktitle = {The Journal of Physical Chemistry},
797     Da = {1983/10/01},
798     Date = {1983/10/01},
799     Date-Added = {2013-09-10 14:20:08 +0000},
800     Date-Modified = {2013-09-10 14:20:17 +0000},
801     Doi = {10.1021/j100244a057},
802     Isbn = {0022-3654},
803     Journal = {The Journal of Physical Chemistry},
804     Journal1 = {J. Phys. Chem.},
805     M3 = {doi: 10.1021/j100244a057},
806     Month = {2013/09/10},
807     Number = {21},
808     Pages = {4277--4281},
809     Publisher = {American Chemical Society},
810     Title = {Molecular dynamics study of ice crystallite melting},
811     Ty = {JOUR},
812     Url = {http://dx.doi.org/10.1021/j100244a057},
813     Volume = {87},
814     Year = {1983},
815     Year1 = {1983},
816     Bdsk-Url-1 = {http://dx.doi.org/10.1021/j100244a057}}
817    
818     @article{Han92,
819     Author = {Han, K. and Hale, B. N.},
820     Date-Added = {2013-09-10 14:19:03 +0000},
821     Date-Modified = {2013-09-10 14:19:07 +0000},
822     Doi = {10.1103/PhysRevB.45.29},
823     Issue = {1},
824     Journal = {Phys. Rev. B},
825     Month = {Jan},
826     Pages = {29--35},
827     Publisher = {American Physical Society},
828     Title = {Monte Carlo study of a simple model bulk-ice-Ih system: \textit{P} - \textit{T} melting behavior at constant volume},
829     Url = {http://link.aps.org/doi/10.1103/PhysRevB.45.29},
830     Volume = {45},
831     Year = {1992},
832     Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevB.45.29},
833     Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.45.29}}
834    
835     @article{Hayward02,
836     Abstract = {Orientational order parameters for four crystallographically distinct ice/water interfaces are defined and measured in molecular dynamics computer simulations of the CF1 central force model of water. We find that all interfaces are broad{,} with consistently different orientational structures found among the four interfaces. We also define and measure a local order parameter in the interfaces related to oxygen-oxygen coordination number{,} and show that this measure of the interfacial width is extremely broad. Combining recent results for the translational order parameters{,} average density order parameters and diffusion coefficient order parameters{,} for this model of water{,} coupled with other simulations of rigid models of water{,} a clear picture of the structure of the ice/water interface emerges. This also reveals a possible explanation for the differential accumulation of certain solutes at the ice/water interface.},
837     Author = {Hayward, Jennifer A. and Haymet, A. D. J.},
838     Date-Added = {2013-09-10 14:18:04 +0000},
839     Date-Modified = {2013-09-10 14:18:11 +0000},
840     Doi = {10.1039/B202039D},
841     Issue = {15},
842     Journal = {Phys. Chem. Chem. Phys.},
843     Pages = {3712-3719},
844     Publisher = {The Royal Society of Chemistry},
845     Title = {The ice/water interface: orientational order parameters for the basal{,} prism{,} {20[2 with combining macron]1}{,} and {2[1 with combining macron][1 with combining macron]0} interfaces of ice Ih},
846     Url = {http://dx.doi.org/10.1039/B202039D},
847     Volume = {4},
848     Year = {2002},
849     Bdsk-Url-1 = {http://dx.doi.org/10.1039/B202039D}}
850    
851     @article{Nada95,
852     Author = {Hiroki Nada and Yoshinori Furukawa},
853     Date-Added = {2013-09-10 14:16:57 +0000},
854     Date-Modified = {2013-09-10 14:17:03 +0000},
855     Doi = {10.1143/JJAP.34.583},
856     Journal = {Japanese Journal of Applied Physics},
857     Number = {Part 1, No. 2A},
858     Numpages = {5},
859     Pages = {583-588},
860     Publisher = {The Japan Society of Applied Physics},
861     Title = {Anisotropic Properties of Ice/Water Interface: A Molecular Dynamics Study},
862     Url = {http://jjap.jsap.jp/link?JJAP/34/583/},
863     Volume = {34},
864     Year = {1995},
865     Bdsk-Url-1 = {http://jjap.jsap.jp/link?JJAP/34/583/},
866     Bdsk-Url-2 = {http://dx.doi.org/10.1143/JJAP.34.583}}
867    
868     @article{Nada12,
869     Author = {Nada, Hiroki and Furukawa, Yoshinori},
870     Date = {2012/07//print},
871     Date-Added = {2013-09-10 14:15:54 +0000},
872     Date-Modified = {2013-09-10 14:16:01 +0000},
873     Isbn = {0032-3896},
874     Journal = {Polym J},
875     Month = {07},
876     Number = {7},
877     Pages = {690--698},
878     Publisher = {The Society of Polymer Science, Japan},
879     Title = {Antifreeze proteins: computer simulation studies on the mechanism of ice growth inhibition},
880     Ty = {JOUR},
881     Url = {http://dx.doi.org/10.1038/pj.2012.13},
882     Volume = {44},
883     Year = {2012},
884     Bdsk-Url-1 = {http://dx.doi.org/10.1038/pj.2012.13}}
885    
886     @article{Ewald,
887     Author = {Christopher J. Fennell and J. Daniel Gezelter},
888     Date-Added = {2013-09-10 14:14:59 +0000},
889     Date-Modified = {2013-09-10 14:15:03 +0000},
890     Doi = {10.1063/1.2206581},
891     Eid = {234104},
892     Journal = {The Journal of Chemical Physics},
893     Keywords = {Lennard-Jones potential; liquid theory; molecular dynamics method},
894     Number = {23},
895     Numpages = {12},
896     Pages = {234104},
897     Publisher = {AIP},
898     Title = {Is the Ewald summation still necessary? Pairwise alternatives to the accepted standard for long-range electrostatics},
899     Url = {http://link.aip.org/link/?JCP/124/234104/1},
900     Volume = {124},
901     Year = {2006},
902     Bdsk-Url-1 = {http://link.aip.org/link/?JCP/124/234104/1},
903     Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.2206581}}
904    
905     @article{Laage08,
906     Author = {Laage, Damien and Hynes, James T.},
907     Date-Added = {2013-09-10 13:29:18 +0000},
908     Date-Modified = {2013-09-10 13:29:25 +0000},
909     Doi = {10.1021/jp805217u},
910     Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp805217u},
911     Journal = {The Journal of Physical Chemistry B},
912     Note = {PMID: 18942871},
913     Number = {45},
914     Pages = {14230-14242},
915     Title = {On the Molecular Mechanism of Water Reorientation},
916     Url = {http://pubs.acs.org/doi/abs/10.1021/jp805217u},
917     Volume = {112},
918     Year = {2008},
919     Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp805217u},
920     Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp805217u}}
921    
922     @article{Kumar09,
923     Abstract = {We introduce the space-dependent correlation function C Q(r) and time-dependent autocorrelation function C Q(t) of the local tetrahedral order parameter Q ≡ Q(r,t). By using computer simulations of 512 waterlike particles interacting through the transferable interaction potential with five points (TIP5 potential), we investigate C Q(r) in a broad region of the phase diagram. We find that at low temperatures C Q(t) exhibits a two-step time-dependent decay similar to the self-intermediate scattering function and that the corresponding correlation time τQ displays a dynamic cross-over from non-Arrhenius behavior for T > T W to Arrhenius behavior for T < T W, where T W denotes the Widom temperature where the correlation length has a maximum as T is decreased along a constant-pressure path. We define a tetrahedral entropy S Q associated with the local tetrahedral order of water molecules and find that it produces a major contribution to the specific heat maximum at the Widom line. Finally, we show that τQ can be extracted from S Q by using an analog of the Adam--Gibbs relation.},
924     Author = {Kumar, Pradeep and Buldyrev, Sergey V. and Stanley, H. Eugene},
925     Date-Added = {2013-09-10 13:27:51 +0000},
926     Date-Modified = {2013-09-10 13:27:58 +0000},
927     Doi = {10.1073/pnas.0911094106},
928     Eprint = {http://www.pnas.org/content/106/52/22130.full.pdf+html},
929     Journal = {Proceedings of the National Academy of Sciences},
930     Number = {52},
931     Pages = {22130-22134},
932     Title = {A tetrahedral entropy for water},
933     Url = {http://www.pnas.org/content/106/52/22130.abstract},
934     Volume = {106},
935     Year = {2009},
936     Bdsk-Url-1 = {http://www.pnas.org/content/106/52/22130.abstract},
937     Bdsk-Url-2 = {http://dx.doi.org/10.1073/pnas.0911094106}}
938    
939     @article{Furse08,
940     Author = {Furse, Kristina E. and Corcelli, Steven A.},
941     Date-Added = {2013-09-10 13:25:57 +0000},
942     Date-Modified = {2013-09-10 13:26:03 +0000},
943     Doi = {10.1021/ja803728g},
944     Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ja803728g},
945     Journal = {Journal of the American Chemical Society},
946     Note = {PMID: 18767841},
947     Number = {39},
948     Pages = {13103-13109},
949     Title = {The Dynamics of Water at DNA Interfaces: Computational Studies of Hoechst 33258 Bound to DNA},
950     Url = {http://pubs.acs.org/doi/abs/10.1021/ja803728g},
951     Volume = {130},
952     Year = {2008},
953     Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ja803728g},
954     Bdsk-Url-2 = {http://dx.doi.org/10.1021/ja803728g}}
955    
956     @article{Pit99,
957     Author = {Pit, Remmelt and Hervet, Hubert and L{\'e}ger, Liliane},
958     Date-Added = {2013-09-09 22:18:25 +0000},
959     Date-Modified = {2013-09-09 22:18:35 +0000},
960     Doi = {10.1023/A:1019161101812},
961     Issn = {1023-8883},
962     Journal = {Tribology Letters},
963     Keywords = {slip; lubrication; friction; lyophobic; liquid--solid interface},
964     Language = {English},
965     Number = {2-3},
966     Pages = {147-152},
967     Publisher = {Kluwer Academic Publishers-Plenum Publishers},
968     Title = {Friction and slip of a simple liquid at a solid surface},
969     Url = {http://dx.doi.org/10.1023/A%3A1019161101812},
970     Volume = {7},
971     Year = {1999},
972     Bdsk-Url-1 = {http://dx.doi.org/10.1023/A%3A1019161101812},
973     Bdsk-Url-2 = {http://dx.doi.org/10.1023/A:1019161101812}}
974    
975     @article{Berendsen87,
976     Author = {Berendsen, H. J. C. and Grigera, J. R. and Straatsma, T. P.},
977     Date-Added = {2013-09-09 22:17:15 +0000},
978     Date-Modified = {2013-09-09 22:17:24 +0000},
979     Doi = {10.1021/j100308a038},
980     Eprint = {http://pubs.acs.org/doi/pdf/10.1021/j100308a038},
981     Journal = {The Journal of Physical Chemistry},
982     Number = {24},
983     Pages = {6269-6271},
984     Title = {The missing term in effective pair potentials},
985     Url = {http://pubs.acs.org/doi/abs/10.1021/j100308a038},
986     Volume = {91},
987     Year = {1987},
988     Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/j100308a038},
989     Bdsk-Url-2 = {http://dx.doi.org/10.1021/j100308a038}}
990    
991     @article{Wilson10,
992     Author = {Wilson, P. W. and Haymet, A. D. J.},
993     Date-Added = {2013-09-09 22:15:46 +0000},
994     Date-Modified = {2013-09-09 22:16:06 +0000},
995     Doi = {10.1021/jp105001c},
996     Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp105001c},
997     Journal = {The Journal of Physical Chemistry B},
998     Number = {39},
999     Pages = {12585-12588},
1000     Title = {Effect of Ice Growth Rate on the Measured Workman - Reynolds Freezing Potential between Ice and Dilute NaCl Solutions},
1001     Url = {http://pubs.acs.org/doi/abs/10.1021/jp105001c},
1002     Volume = {114},
1003     Year = {2010},
1004     Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp105001c},
1005     Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp105001c}}
1006    
1007     @article{Karim88,
1008     Author = {Omar A. Karim and A. D. J. Haymet},
1009     Date-Added = {2013-09-09 22:12:57 +0000},
1010     Date-Modified = {2013-09-09 22:13:11 +0000},
1011     Doi = {10.1063/1.455363},
1012     Journal = {The Journal of Chemical Physics},
1013     Keywords = {ICE; WATER; INTERFACE STRUCTURE; MOLECULAR DYNAMICS CALCULATIONS; CORRELATION FUNCTIONS},
1014     Number = {11},
1015     Pages = {6889-6896},
1016     Publisher = {AIP},
1017     Title = {The ice/water interface: A molecular dynamics simulation study},
1018     Url = {http://link.aip.org/link/?JCP/89/6889/1},
1019     Volume = {89},
1020     Year = {1988},
1021     Bdsk-Url-1 = {http://link.aip.org/link/?JCP/89/6889/1},
1022     Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.455363}}
1023    
1024     @article{Hayward01,
1025     Author = {Jennifer A. Hayward and A. D. J. Haymet},
1026     Date-Added = {2013-09-09 22:11:25 +0000},
1027     Date-Modified = {2013-09-09 22:11:33 +0000},
1028     Doi = {10.1063/1.1333680},
1029     Journal = {The Journal of Chemical Physics},
1030     Keywords = {ice; water; molecular dynamics method; interface phenomena; density; diffusion},
1031     Number = {8},
1032     Pages = {3713-3726},
1033     Publisher = {AIP},
1034     Title = {The ice/water interface: Molecular dynamics simulations of the basal, prism, {202-bar 1}, and {21-bar 1-bar 0} interfaces of ice Ih},
1035     Url = {http://link.aip.org/link/?JCP/114/3713/1},
1036     Volume = {114},
1037     Year = {2001},
1038     Bdsk-Url-1 = {http://link.aip.org/link/?JCP/114/3713/1},
1039     Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.1333680}}
1040    
1041     @article{Karim90,
1042     Author = {Omar A. Karim and Paul A. Kay and A. D. J. Haymet},
1043     Date-Added = {2013-09-09 22:10:33 +0000},
1044     Date-Modified = {2013-09-09 22:10:40 +0000},
1045     Doi = {10.1063/1.457730},
1046     Journal = {The Journal of Chemical Physics},
1047     Keywords = {ICE; WATER; INTERFACES; COMPUTERIZED SIMULATION; MOLECULAR DYNAMICS CALCULATIONS; INTERFACE STRUCTURE; SURFACE PROPERTIES; MOLECULAR ORIENTATION; DIFFUSION; DENSITY},
1048     Number = {7},
1049     Pages = {4634-4635},
1050     Publisher = {AIP},
1051     Title = {The ice/water interface: A molecular dynamics simulation using the simple point charge model},
1052     Url = {http://link.aip.org/link/?JCP/92/4634/1},
1053     Volume = {92},
1054     Year = {1990},
1055     Bdsk-Url-1 = {http://link.aip.org/link/?JCP/92/4634/1},
1056     Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.457730}}
1057    
1058     @article{Hirsch04,
1059     Author = {Hirsch, Tomas K. and Ojam{\"a}e, Lars},
1060     Date-Added = {2013-09-09 18:46:26 +0000},
1061     Date-Modified = {2013-09-09 18:47:19 +0000},
1062     Doi = {10.1021/jp048434u},
1063     Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp048434u},
1064     Journal = {The Journal of Physical Chemistry B},
1065     Number = {40},
1066     Pages = {15856-15864},
1067     Title = {Quantum-Chemical and Force-Field Investigations of Ice Ih: Computation of Proton-Ordered Structures and Prediction of Their Lattice Energies},
1068     Url = {http://pubs.acs.org/doi/abs/10.1021/jp048434u},
1069     Volume = {108},
1070     Year = {2004},
1071     Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp048434u},
1072     Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp048434u}}
1073    
1074     @article{Laage11,
1075     Author = {Laage, Damien and Stirnemann, Guillaume and Sterpone, Fabio and Rey, Rossend and Hynes, James T.},
1076     Date-Added = {2013-09-09 18:43:55 +0000},
1077     Date-Modified = {2013-09-09 18:44:03 +0000},
1078     Doi = {10.1146/annurev.physchem.012809.103503},
1079     Eprint = {http://www.annualreviews.org/doi/pdf/10.1146/annurev.physchem.012809.103503},
1080     Journal = {Annual Review of Physical Chemistry},
1081     Note = {PMID: 21219140},
1082     Number = {1},
1083     Pages = {395-416},
1084     Title = {Reorientation and Allied Dynamics in Water and Aqueous Solutions},
1085     Url = {http://www.annualreviews.org/doi/abs/10.1146/annurev.physchem.012809.103503},
1086     Volume = {62},
1087     Year = {2011},
1088     Bdsk-Url-1 = {http://www.annualreviews.org/doi/abs/10.1146/annurev.physchem.012809.103503},
1089     Bdsk-Url-2 = {http://dx.doi.org/10.1146/annurev.physchem.012809.103503}}
1090    
1091     @article{PhysRevLett.70.2726,
1092     Author = {Bocquet, Lyd\'eric and Barrat, Jean-Louis},
1093     Date-Added = {2013-09-09 17:57:57 +0000},
1094     Date-Modified = {2013-09-09 17:57:57 +0000},
1095     Doi = {10.1103/PhysRevLett.70.2726},
1096     Issue = {18},
1097     Journal = {Phys. Rev. Lett.},
1098     Month = {May},
1099     Pages = {2726--2729},
1100     Publisher = {American Physical Society},
1101     Title = {Hydrodynamic boundary conditions and correlation functions of confined fluids},
1102     Url = {http://link.aps.org/doi/10.1103/PhysRevLett.70.2726},
1103     Volume = {70},
1104     Year = {1993},
1105     Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevLett.70.2726},
1106     Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevLett.70.2726}}
1107    
1108     @article{PhysRevE.49.3079,
1109     Author = {Bocquet, Lyd\'eric and Barrat, Jean-Louis},
1110     Date-Added = {2013-09-09 17:57:29 +0000},
1111     Date-Modified = {2013-09-09 17:57:29 +0000},
1112     Doi = {10.1103/PhysRevE.49.3079},
1113     Issue = {4},
1114     Journal = {Phys. Rev. E},
1115     Month = {Apr},
1116     Pages = {3079--3092},
1117     Publisher = {American Physical Society},
1118     Title = {Hydrodynamic boundary conditions, correlation functions, and Kubo relations for confined fluids},
1119     Url = {http://link.aps.org/doi/10.1103/PhysRevE.49.3079},
1120     Volume = {49},
1121     Year = {1994},
1122     Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevE.49.3079},
1123     Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevE.49.3079}}
1124    
1125     @article{Mundy1997305,
1126     Author = {Christopher J. Mundy and Sundaram Balasubramanian and Michael L. Klein},
1127     Date-Added = {2013-09-09 17:02:36 +0000},
1128     Date-Modified = {2013-09-09 18:38:42 +0000},
1129     Doi = {http://dx.doi.org/10.1016/S0378-4371(97)00154-4},
1130     Issn = {0378-4371},
1131     Journal = {Physica A: Statistical Mechanics and its Applications},
1132     Number = {1--2},
1133     Pages = {305 - 314},
1134     Title = {Computation of the hydrodynamic boundary parameters of a confined fluid via non-equilibrium molecular dynamics},
1135     Url = {http://www.sciencedirect.com/science/article/pii/S0378437197001544},
1136     Volume = {240},
1137     Year = {1997},
1138     Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0378437197001544},
1139     Bdsk-Url-2 = {http://dx.doi.org/10.1016/S0378-4371(97)00154-4}}
1140    
1141     @article{Bresme08,
1142     Author = {Bresme, Fernando and Lervik, Anders and Bedeaux, Dick and Kjelstrup, Signe},
1143     Date-Added = {2013-09-09 13:16:41 +0000},
1144     Date-Modified = {2013-09-09 13:16:47 +0000},
1145     Doi = {10.1103/PhysRevLett.101.020602},
1146     Issue = {2},
1147     Journal = {Phys. Rev. Lett.},
1148     Month = {Jul},
1149     Numpages = {4},
1150     Pages = {020602},
1151     Publisher = {American Physical Society},
1152     Title = {Water Polarization under Thermal Gradients},
1153     Url = {http://link.aps.org/doi/10.1103/PhysRevLett.101.020602},
1154     Volume = {101},
1155     Year = {2008},
1156     Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevLett.101.020602},
1157     Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevLett.101.020602}}
1158    
1159     @article{Nada03,
1160     Author = {Hiroki Nada and Jan P. J. M. van der Eerden},
1161     Date-Added = {2013-09-09 13:15:08 +0000},
1162     Date-Modified = {2013-09-09 13:15:17 +0000},
1163     Doi = {10.1063/1.1562610},
1164     Journal = {The Journal of Chemical Physics},
1165     Keywords = {potential energy functions; ice; water; melting point; Monte Carlo methods; thermodynamic properties; liquid structure},
1166     Number = {16},
1167     Pages = {7401-7413},
1168     Publisher = {AIP},
1169     Title = {An intermolecular potential model for the simulation of ice and water near the melting point: A six-site model of H[sub 2]O},
1170     Url = {http://link.aip.org/link/?JCP/118/7401/1},
1171     Volume = {118},
1172     Year = {2003},
1173     Bdsk-Url-1 = {http://link.aip.org/link/?JCP/118/7401/1},
1174     Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.1562610}}
1175    
1176     @article{Wierzbicki07,
1177     Author = {Wierzbicki, Andrzej and Dalal, Pranav and Cheatham, Thomas E. and Knickelbein, Jared E. and Haymet, A. D. J. and Madura, Jeffry D.},
1178     Date = {2007/09/01},
1179     Date-Added = {2013-09-09 13:13:07 +0000},
1180     Date-Modified = {2013-09-09 13:13:15 +0000},
1181     Id = {S0006-3495(07)71405-4 DOI - 10.1529/biophysj.107.105189},
1182     Isbn = {0006-3495},
1183     Journal = {Biophysical journal},
1184     Journal1 = {Biophysical journal},
1185     Journal2 = {Biophys J},
1186     Month = {09},
1187     Number = {5},
1188     Pages = {1442--1451},
1189     Publisher = {Cell Press},
1190     Title = {Antifreeze Proteins at the Ice/Water Interface: Three Calculated Discriminating Properties for Orientation of Type I Proteins},
1191     Ty = {ABST},
1192     Url = {http://linkinghub.elsevier.com/retrieve/pii/S0006349507714054},
1193     Volume = {93},
1194     Year = {2007},
1195     Bdsk-Url-1 = {http://linkinghub.elsevier.com/retrieve/pii/S0006349507714054}}
1196    
1197     @article{OOPSE,
1198     Author = {Meineke, Matthew A. and Vardeman, Charles F. and Lin, Teng and Fennell, Christopher J. and Gezelter, J. Daniel},
1199     Date-Added = {2013-09-03 20:42:45 +0000},
1200     Date-Modified = {2013-09-03 20:42:45 +0000},
1201     Doi = {10.1002/jcc.20161},
1202     Issn = {1096-987X},
1203     Journal = {Journal of Computational Chemistry},
1204     Keywords = {OOPSE, molecular dynamics},
1205     Number = {3},
1206     Pages = {252--271},
1207     Publisher = {Wiley Subscription Services, Inc., A Wiley Company},
1208     Title = {OOPSE: An object-oriented parallel simulation engine for molecular dynamics},
1209     Url = {http://dx.doi.org/10.1002/jcc.20161},
1210     Volume = {26},
1211     Year = {2005},
1212     Bdsk-Url-1 = {http://dx.doi.org/10.1002/jcc.20161}}
1213    
1214     @misc{openmd,
1215     Author = {J. Daniel Gezelter and Joseph Michalka and Shenyu Kuang and James Marr and Kelsey Stocker and Chunlei Li and Charles F. Vardeman and Teng Lin and Christopher J. Fennell and Xiuquan Sun and Kyle Daily and Yang Zheng and Matthew A. Meineke},
1216     Date-Added = {2013-09-03 20:42:37 +0000},
1217     Date-Modified = {2013-09-03 20:42:37 +0000},
1218     Howpublished = {Available at {\tt http://openmd.org}},
1219     Title = {{OpenMD, an Open Source Engine for Molecular Dynamics}}}
1220    
1221     @article{Buch:2008fk,
1222     Abstract = {The physics of the ice crystal surface and its interaction with adsorbates are not only of fundamental interest but also of considerable importance to terrestrial and planetary chemistry. Yet the atomic-level structure of even the pristine ice surface at low temperature is still far from well understood. This computational study focuses on the pattern of dangling H and dangling O (lone pairs) atoms at the basal ice surface. Dangling atoms serve as binding sites for adsorbates capable of hydrogen- and electrostatic bonding. Extension of the well known orientational disorder (``proton disorder'') of bulk crystal ice to the surface would naturally suggest a disordered dangling atom pattern; however, extensive computer simulations employing two different empirical potentials indicate significant free energy preference for a striped phase with alternating rows of dangling H and dangling O atoms, as suggested long ago by Fletcher [Fletcher NH (1992) Philos Mag 66:109--115]. The presence of striped phase domains within the basal surface is consistent with the hitherto unexplained minor fractional peaks in the helium diffraction pattern observed 10 years ago. Compared with the disordered model, the striped model yields improved agreement between computations and experimental ppp-polarized sum frequency generation spectra.},
1223     Author = {Buch, V. and Groenzin, H. and Li, I. and Shultz, M. J. and Tosatti, E.},
1224     Date-Added = {2013-09-03 20:15:03 +0000},
1225     Date-Modified = {2013-09-03 20:15:11 +0000},
1226     Doi = {10.1073/pnas.0710129105},
1227     Eprint = {http://www.pnas.org/content/105/16/5969.full.pdf+html},
1228     Journal = {Proceedings of the National Academy of Sciences},
1229     Number = {16},
1230     Pages = {5969-5974},
1231     Title = {Proton order in the ice crystal surface},
1232     Url = {http://www.pnas.org/content/105/16/5969.abstract},
1233     Volume = {105},
1234     Year = {2008},
1235     Bdsk-Url-1 = {http://www.pnas.org/content/105/16/5969.abstract},
1236     Bdsk-Url-2 = {http://dx.doi.org/10.1073/pnas.0710129105}}
1237    
1238     @article{Wilson08,
1239     Author = {Wilson, P. W. and Haymet, A. D. J.},
1240     Date-Added = {2013-09-03 20:09:39 +0000},
1241     Date-Modified = {2013-09-09 22:14:12 +0000},
1242     Doi = {10.1021/jp804047x},
1243     Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp804047x},
1244     Journal = {The Journal of Physical Chemistry B},
1245     Note = {PMID: 18720967},
1246     Number = {37},
1247     Pages = {11750-11755},
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1253     Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp804047x}}
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1256     Author = {E. J. Smith and T. Bryk and A. D. J. Haymet},
1257     Date-Added = {2013-09-03 20:03:24 +0000},
1258     Date-Modified = {2013-09-03 20:03:30 +0000},
1259     Doi = {10.1063/1.1953578},
1260     Eid = {034706},
1261     Journal = {The Journal of Chemical Physics},
1262     Keywords = {chlorine; sodium; ice; water; positive ions; negative ions; free energy; solvation; molecular dynamics method; interface phenomena; melting point},
1263     Number = {3},
1264     Numpages = {16},
1265     Pages = {034706},
1266     Publisher = {AIP},
1267     Title = {Free energy of solvation of simple ions: Molecular-dynamics study of solvation of Cl[sup -] and Na[sup +] in the ice/water interface},
1268     Url = {http://link.aip.org/link/?JCP/123/034706/1},
1269     Volume = {123},
1270     Year = {2005},
1271     Bdsk-Url-1 = {http://link.aip.org/link/?JCP/123/034706/1},
1272     Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.1953578}}
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1275     Author = {Hideki Sakai},
1276     Date-Added = {2013-09-03 20:01:26 +0000},
1277     Date-Modified = {2013-09-03 20:01:36 +0000},
1278     Doi = {http://dx.doi.org/10.1016/0039-6028(96)01033-3},
1279     Issn = {0039-6028},
1280     Journal = {Surface Science},
1281     Keywords = {Surface melting},
1282     Number = {3},
1283     Pages = {387 - 392},
1284     Title = {How does a slab-shaped solid melt?},
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1289     Bdsk-Url-2 = {http://dx.doi.org/10.1016/0039-6028(96)01033-3}}
1290    
1291     @article{Sakai96B,
1292     Author = {Hideki Sakai},
1293     Date-Added = {2013-09-03 20:00:35 +0000},
1294     Date-Modified = {2013-09-03 20:01:43 +0000},
1295     Doi = {http://dx.doi.org/10.1016/0039-6028(95)01263-X},
1296     Issn = {0039-6028},
1297     Journal = {Surface Science},
1298     Keywords = {Surface melting},
1299     Number = {1--3},
1300     Pages = {285 - 291},
1301     Title = {Surface-induced melting of small particles},
1302     Url = {http://www.sciencedirect.com/science/article/pii/003960289501263X},
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1306     Bdsk-Url-2 = {http://dx.doi.org/10.1016/0039-6028(95)01263-X}}
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1310     Date-Added = {2013-09-03 19:59:42 +0000},
1311     Date-Modified = {2013-09-03 19:59:51 +0000},
1312     Doi = {http://dx.doi.org/10.1016/0039-6028(95)00728-8},
1313     Issn = {0039-6028},
1314     Journal = {Surface Science},
1315     Keywords = {Wetting},
1316     Number = {1--2},
1317     Pages = {40 - 50},
1318     Title = {Thermodynamics of melting and freezing in small particles},
1319     Url = {http://www.sciencedirect.com/science/article/pii/0039602895007288},
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1322     Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0039602895007288},
1323     Bdsk-Url-2 = {http://dx.doi.org/10.1016/0039-6028(95)00728-8}}
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1327     Date-Added = {2013-09-03 19:58:11 +0000},
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1329     Doi = {10.1021/j100038a061},
1330     Eprint = {http://pubs.acs.org/doi/pdf/10.1021/j100038a061},
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1332     Number = {38},
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1342     Abstract = {Antifreeze proteins (AFPs) are specific proteins that are able to lower the freezing point of aqueous solutions relative to the melting point. Hyperactive AFPs, identified in insects, have an especially high ability to depress the freezing point by far exceeding the abilities of other AFPs. In previous studies, we postulated that the activity of AFPs can be attributed to two distinct molecular mechanisms: (i) short-range direct interaction of the protein surface with the growing ice face and (ii) long-range interaction by protein-induced water dynamics extending up to 20 {\AA} from the protein surface. In the present paper, we combine terahertz spectroscopy and molecular simulations to prove that long-range protein--water interactions make essential contributions to the high antifreeze activity of insect AFPs from the beetle Dendroides canadensis. We also support our hypothesis by studying the effect of the addition of the osmolyte sodium citrate.},
1343     Author = {Meister, Konrad and Ebbinghaus, Simon and Xu, Yao and Duman, John G. and DeVries, Arthur and Gruebele, Martin and Leitner, David M. and Havenith, Martina},
1344     Date-Added = {2013-09-03 19:22:18 +0000},
1345     Date-Modified = {2013-09-03 19:22:18 +0000},
1346     Doi = {10.1073/pnas.1214911110},
1347     Eprint = {http://www.pnas.org/content/110/5/1617.full.pdf+html},
1348     Journal = {Proceedings of the National Academy of Sciences},
1349     Number = {5},
1350     Pages = {1617-1622},
1351     Title = {Long-range protein--water dynamics in hyperactive insect antifreeze proteins},
1352     Url = {http://www.pnas.org/content/110/5/1617.abstract},
1353     Volume = {110},
1354     Year = {2013},
1355     Bdsk-Url-1 = {http://www.pnas.org/content/110/5/1617.abstract},
1356     Bdsk-Url-2 = {http://dx.doi.org/10.1073/pnas.1214911110}}
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1360     Date-Added = {2013-08-30 00:03:37 +0000},
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1370     Date-Added = {2013-07-15 18:33:15 +0000},
1371     Date-Modified = {2013-07-15 18:34:17 +0000},
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1399     Url = {http://pubs.acs.org/doi/abs/10.1021/ct300193e},
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1402     Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ct300193e},
1403     Bdsk-Url-2 = {http://dx.doi.org/10.1021/ct300193e}}
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1697    
1698 plouden 4230 @article{Bryk04b,
1699 plouden 4192 Abstract = {The density-temperature diagram for SPC/E water at one bar pressure is studied with correct treatment of long-range potentials. The density maximum was obtained at temperature 240 K. The melting temperature for ice Ih is estimated to be 225$\pm$5 K from the simulations of ice/water coexistence. A local order parameter for ice/water interface is discussed.},
1700     Author = {Bryk, Taras and Haymet, A.D.J.},
1701 plouden 4230 Date-Modified = {2014-12-04 18:01:49 +0000},
1702 plouden 4192 Doi = {doi:10.1080/0892702031000152172},
1703     Journal = {Molecular Simulation},
1704     Keyword = {Ice, Melting temperature, Phase diagram, Water},
1705     Number = {2-1},
1706     Pages = {131-135},
1707     Title = {The Ice/Water Interface: Density-Temperature Phase Diagram for the SPC/E Model of Liquid Water},
1708     Url = {http://www.ingentaconnect.com/content/tandf/gmos/2004/00000030/F0020002/art00009},
1709     Volume = {30},
1710     Year = {2004},
1711     Bdsk-Url-1 = {http://www.ingentaconnect.com/content/tandf/gmos/2004/00000030/F0020002/art00009},
1712     Bdsk-Url-2 = {http://dx.doi.org/10.1080/0892702031000152172}}