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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 4230 %% Created for Patrick Louden at 2014-12-04 17:47:03 -0500
6 plouden 4192
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11    
12 plouden 4230 @article{Sazaki12,
13     Author = {Sazaki, G. and Zepeda, S. and Nakatsubo, S. and Yokomine, M. and Furukawa, Y.},
14     Date-Added = {2014-12-04 22:09:50 +0000},
15     Date-Modified = {2014-12-04 22:11:05 +0000},
16     Journal = {PNAS},
17     Keywords = {QLL, crystal surface},
18     Number = {4},
19     Pages = {1052-1055},
20     Title = {Quasi-liquid layers on ice crystal surfaces are made up of two different phases},
21     Volume = {109},
22     Year = {2012}}
23    
24     @article{Sazaki10,
25     Author = {Sazaki, G. and Zepeda, S. and Nakatsubo, S. and Yokoyama, E. and Furukawa, Y.},
26     Date-Added = {2014-12-04 22:07:48 +0000},
27     Date-Modified = {2014-12-04 22:09:47 +0000},
28     Journal = {PNAS},
29     Keywords = {QLL, microscopy, crystal surface},
30     Number = {46},
31     Pages = {19702-19707},
32     Title = {Elementary steps at the surface of ice crystals visualized by advanced optical microscopy},
33     Volume = {107},
34     Year = {2010}}
35    
36     @article{Nada11b,
37     Author = {H. Nada},
38     Date-Added = {2014-12-04 20:55:30 +0000},
39     Date-Modified = {2014-12-04 20:56:52 +0000},
40     Journal = {Crystal growth & design},
41     Keywords = {Crystal growth},
42     Number = {7},
43     Pages = {3130-3136},
44     Title = {Analysis of ice crystal growth shape under high pressure using molecular dynamics simulation},
45     Volume = {11},
46     Year = {2011}}
47    
48     @article{Nada08,
49     Author = {H. Nada and Y. Furukawa},
50     Date-Added = {2014-12-04 20:24:34 +0000},
51     Date-Modified = {2014-12-04 20:25:49 +0000},
52     Journal = {J. Phys. Chem. B.},
53     Keywords = {Antifreeze proteins},
54     Pages = {7111-7119},
55     Title = {Growth inhibition mechanism of an ice-water interface by a mutant of winter flounder antifreeze protein: A molecular dynamics study},
56     Volume = {112},
57     Year = {2008}}
58    
59     @article{Nada11,
60     Author = {H. Nada and Y. Furukawa},
61     Date-Added = {2014-12-04 20:20:34 +0000},
62     Date-Modified = {2014-12-04 20:21:48 +0000},
63     Journal = {PCCP},
64     Keywords = {Antifreeze proteins},
65     Pages = {19936-19942},
66     Title = {Growth inhibition at the ice prismatic plane induced by a spruce budworm antifreeze protein: a molecular dynamics simulation study},
67     Volume = {13},
68     Year = {2011}}
69    
70     @article{Vrbka07,
71     Author = {Vrbka, L. and Jungwirth, P.},
72     Date-Added = {2014-12-04 19:16:47 +0000},
73     Date-Modified = {2014-12-04 19:18:30 +0000},
74     Journal = {Journal of Molecular Liquids},
75     Keywords = {SPC/E, melting point, salt, NaCl},
76     Pages = {64-70},
77     Title = {Molecular dynamics simulations of freezing of water and salt solutions},
78     Volume = {134},
79     Year = {2007}}
80    
81     @article{Fernandez06,
82     Author = {Garcia Fernandec, R. and Abascal, J. L. F. and Vega, C.},
83     Date-Added = {2014-12-04 19:02:51 +0000},
84     Date-Modified = {2014-12-04 19:04:36 +0000},
85     Journal = {J. Chem. Phys.},
86     Keywords = {melting point, SPC/E, TIP4P, TIP4P-Ew, TIP4P/Ice, TIP4P/2005, TIP5P, TIP5P-Ew},
87     Pages = {144506},
88     Title = {The melting point of ice Ih for common water models calculated from direct coexistence of the solid-liquid interface},
89     Volume = {124},
90     Year = {2006}}
91    
92     @article{Sanz04b,
93     Author = {Sanz, E. and Vega, C. and Abascal, J. L. F. and MacDowell, L. G.},
94     Date-Added = {2014-12-04 18:59:12 +0000},
95     Date-Modified = {2014-12-04 19:01:11 +0000},
96     Journal = {Phys. Rev. Lett.},
97     Keywords = {SPC/E, TIP4P, phase diagram},
98     Number = {25},
99     Pages = {255701},
100     Title = {Phase Diagram of Water from Computer Simulation},
101     Volume = {92},
102     Year = {2004}}
103    
104     @article{Abascal07,
105     Author = {Abascal, J. L. F. and Garcia Fernandec, R. and MacDowell, L. G. and Sanz, E. and Vega, C. },
106     Date-Added = {2014-12-04 18:28:27 +0000},
107     Date-Modified = {2014-12-04 18:31:09 +0000},
108     Journal = {Journal of Molecular Liquids},
109     Keywords = {SPC, SPC/E, TIP4P, TIP4P/Ice, TIP4P/2005, melting point},
110     Pages = {214},
111     Title = {Ice: A fruitful source of information about liquid water},
112     Volume = {136},
113     Year = {2007}}
114    
115     @article{Koyama04,
116     Author = {Koyama, Yuji and Tanaka, Hideki and Gao, Gunangtu and Zeng, X. C. },
117     Date-Added = {2014-12-04 18:23:38 +0000},
118     Date-Modified = {2014-12-04 18:25:40 +0000},
119     Journal = {J. Chem. Phys.},
120     Keywords = {TIP4P, TIP5P, melting point},
121     Pages = {7926},
122     Title = {Melting points and thermal expansitivities of proton-disordered hexangonal ice with several model potentials},
123     Volume = {121},
124     Year = {2004}}
125    
126     @article{Wang05,
127     Author = {Wang, J. and Yoo, S. and Bai, J. and Morris, James R. and Zeng, X. C.},
128     Date-Added = {2014-12-04 18:20:24 +0000},
129     Date-Modified = {2014-12-04 18:22:11 +0000},
130     Journal = {J. Chem. Phys.},
131     Keywords = {TIP4P, TIP5P, TIP4P-Ew, TIP5P-Ew, melting point, },
132     Pages = {036101},
133     Title = {Melting temperature of ice Ih calculated from coexisting solid-liquid phases},
134     Volume = {123},
135     Year = {2005}}
136    
137     @article{Gao00,
138     Author = {Gao, G. T. and Zeng, X. C.},
139     Date-Added = {2014-12-04 18:17:33 +0000},
140     Date-Modified = {2014-12-04 18:19:06 +0000},
141     Journal = {J. Chem. Phys.},
142     Keywords = {TIP4P, melting point},
143     Pages = {8534},
144     Title = {The melting temperature of proton-disordered hexagonal ice: A computer simulation of 4-site transferable intermolecular potential model of water},
145     Volume = {112},
146     Year = {2000}}
147    
148     @article{Abascal05b,
149     Author = {Abascal, J. L. F. and Sanz, E. and Garcia Fernandec, R. and Vega, C. },
150     Date-Added = {2014-12-04 17:33:13 +0000},
151     Date-Modified = {2014-12-04 17:34:28 +0000},
152     Journal = {J. Chem. Phys.},
153     Keywords = {TIP4P/Ice, water model, ice model},
154     Pages = {234511},
155     Title = {A potential model for the study of ices and amorphous water: TIP4P/Ice},
156     Volume = {122},
157     Year = {2005}}
158    
159     @article{Abascal05,
160     Author = {Abascal, J. L. F. and Vega, C.},
161     Date-Added = {2014-12-04 17:31:39 +0000},
162     Date-Modified = {2014-12-04 17:32:47 +0000},
163     Journal = {J. Chem. Phys.},
164     Keywords = {TIP4P/2005, water model},
165     Pages = {234505},
166     Title = {A general purpose model for the condensed phases of water: TIP4P/2005},
167     Volume = {123},
168     Year = {2005}}
169    
170     @article{Jorgensen85,
171     Author = {Jorgensen, W. L. and Madura, J. D.},
172     Date-Added = {2014-12-04 17:28:22 +0000},
173     Date-Modified = {2014-12-04 17:30:26 +0000},
174     Journal = {Mol. Phys.},
175     Pages = {1381-1392},
176     Title = {Temperature and size dependence for monte carlo simulations of TIP4P water},
177     Volume = {56},
178     Year = {1985}}
179    
180     @article{Berendsen81,
181     Author = {Berendsen, H. J. C. and Postma, J. P. M and van Gunsteren, W. F. and Hermans, J.},
182     Date-Added = {2014-12-04 17:24:52 +0000},
183     Date-Modified = {2014-12-04 17:26:23 +0000},
184     Journal = {Intermolecular Forces},
185     Pages = {331},
186     Year = {1981}}
187    
188     @article{Bell08,
189     Author = {Bell, Robin E. },
190     Date-Added = {2014-12-04 16:42:53 +0000},
191     Date-Modified = {2014-12-04 16:44:20 +0000},
192     Journal = {Nature Geoscience},
193     Keywords = {ice-water friction},
194     Pages = {297-304},
195     Title = {The role of subglacial water in ice-sheet mass balance},
196     Volume = {1},
197     Year = {2008}}
198    
199     @article{Cuffey99,
200     Author = {Cuffey, K. M. and Conway, H. and Hallet, B. and Gades, A. M. and Raymond, C. F.},
201     Date-Added = {2014-12-04 16:22:37 +0000},
202     Date-Modified = {2014-12-04 16:40:21 +0000},
203     Journal = {Geophysical Research Letters},
204     Keywords = {ice-water friction},
205     Pages = {751-754},
206     Title = {Interfacial water in polar glaciers and glacier sliding at -17 C},
207     Volume = {26},
208     Year = {1999}}
209    
210     @article{Lishman13,
211     Author = {Lishman, B. and Sammonds, P. R. and Feltham, D. L.},
212     Date-Added = {2014-12-04 15:49:46 +0000},
213     Date-Modified = {2014-12-04 22:46:37 +0000},
214     Journal = {Cold Regions Science and Technology},
215     Keywords = {ice-ice friction},
216     Pages = {9-13},
217     Title = {Critical slip and time dependence in sea ice friction},
218     Volume = {90-91},
219     Year = {2013}}
220    
221     @article{Pritchard12,
222     Author = {Pritchard, R. S. and Knoke, G. S. and Echert, D. C. "Skip"},
223     Date-Added = {2014-12-04 15:42:01 +0000},
224     Date-Modified = {2014-12-04 15:44:47 +0000},
225     Journal = {Cold Regions Science and Technology},
226     Keywords = {ice-ice friction},
227     Pages = {8-16},
228     Title = {Sliding friction of sea ice blocks},
229     Volume = {76-77},
230     Year = {2012}}
231    
232     @article{Sukhorukov13,
233     Author = {Sukhorukov, S. and Loset, S.},
234     Date-Added = {2014-12-04 15:39:43 +0000},
235     Date-Modified = {2014-12-04 15:41:18 +0000},
236     Journal = {Cold Regions Science and Technology},
237     Keywords = {ice-ice friction},
238     Pages = {1-12},
239     Title = {Friction of sea ice on sea ice},
240     Volume = {94},
241     Year = {2013}}
242    
243     @article{Casassa91,
244     Author = {Casassa, G. and Narita, H. and Maeno, N.},
245     Date-Added = {2014-12-04 15:36:55 +0000},
246     Date-Modified = {2014-12-04 15:39:02 +0000},
247     Journal = {J. Appl. Phys. },
248     Keywords = {ice-ice friction},
249     Number = {6},
250     Pages = {3745},
251     Title = {Shear cell experiments of snow and ice friction},
252     Volume = {69},
253     Year = {1991}}
254    
255     @article{Golding10,
256     Author = {N. Golding, E. M. Schulson, C. E. Renshaw},
257     Date-Added = {2014-12-04 15:28:06 +0000},
258     Date-Modified = {2014-12-04 15:29:04 +0000},
259     Journal = {Acta Materialia},
260     Pages = {5043-5056},
261     Title = {Shear faulting and localized heating in ice: The influence of confinement},
262     Volume = {58},
263     Year = {2010}}
264    
265     @article{Samadashvili13,
266     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.},
267     Author = {N. Samadashvili, B. Reischl, T. Hynninen, T. Ala-Nissila, A. S. Foster},
268     Date-Added = {2014-12-04 14:55:07 +0000},
269     Date-Modified = {2014-12-04 14:57:39 +0000},
270     Journal = {Friction},
271     Keywords = {ice friction},
272     Pages = {242-251},
273     Title = {Atomistic simulations of friction at an ice-ice interface},
274     Volume = {1},
275     Year = {2013}}
276    
277     @article{Sanz04,
278     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. },
279     Author = {E. Sanz, C. Vega, J. L. F. Abascal, L. G. MacDowell},
280     Date-Added = {2014-11-25 17:32:43 +0000},
281     Date-Modified = {2014-11-25 17:38:28 +0000},
282     Journal = {J. Chem. Phys.},
283     Keywords = {Ice, phase diagram, TIP4P, TIP5P},
284     Number = {2},
285     Pages = {1165},
286     Title = {Tracing the phase diagram of the gour-site water potential (TIP4P)},
287     Volume = {121},
288     Year = {2004}}
289    
290     @article{Zhang14,
291     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.},
292     Author = {Xiang-Xiong, Min Chen, Ming Fu},
293     Date-Added = {2014-11-21 19:45:57 +0000},
294     Date-Modified = {2014-11-21 19:49:05 +0000},
295     Journal = {J. Chem. Phys.},
296     Pages = {124709},
297     Title = {Impact of surface nanostructure on ice nucleation},
298     Volume = {141},
299     Year = {2014}}
300    
301     @article{Conde08,
302     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. },
303     Author = {M. M. Conde, C. Vega, A. Patrykiejew},
304     Date-Added = {2014-11-21 19:16:18 +0000},
305     Date-Modified = {2014-12-04 22:38:15 +0000},
306     Journal = {J. Chem. Phys.},
307     Keywords = {QLL},
308     Pages = {014702-1},
309     Title = {The thickness of a liquid layer on the free surface of ice as obtained from computer simulation},
310     Volume = {129},
311     Year = {2008}}
312    
313     @article{Limmer14,
314     Author = {David T. Limmer and David Chandler},
315     Date-Added = {2014-11-19 19:31:03 +0000},
316     Date-Modified = {2014-12-04 22:47:00 +0000},
317     Journal = {J. Chem. Phys.},
318     Keywords = {QLL, mW model},
319     Pages = {18C505-1},
320     Title = {Premelting, fluctuations, and coarse-graining of water-ice interface},
321     Volume = {141},
322     Year = {2014}}
323    
324 plouden 4192 @article{Louden13,
325     Author = {Louden, Patrick B. and Gezelter, J. Daniel},
326     Date-Added = {2014-06-24 14:10:37 +0000},
327     Date-Modified = {2014-06-24 14:10:53 +0000},
328     Doi = {http://dx.doi.org/10.1063/1.4832378},
329     Eid = 194710,
330     Journal = {The Journal of Chemical Physics},
331     Number = {19},
332     Pages = {-},
333     Title = {Simulations of solid-liquid friction at ice-Ih/water interfaces},
334     Url = {http://scitation.aip.org/content/aip/journal/jcp/139/19/10.1063/1.4832378},
335     Volume = {139},
336     Year = {2013},
337     Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/139/19/10.1063/1.4832378},
338     Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.4832378}}
339    
340     @article{Beaglehole93,
341     Author = {Beaglehole, D. and Wilson, P.},
342     Date-Added = {2013-09-10 14:24:51 +0000},
343     Date-Modified = {2013-09-10 14:24:58 +0000},
344     Doi = {10.1021/j100144a025},
345     Eprint = {http://pubs.acs.org/doi/pdf/10.1021/j100144a025},
346     Journal = {The Journal of Physical Chemistry},
347     Number = {42},
348     Pages = {11053-11055},
349     Title = {Thickness and anisotropy of the ice-water interface},
350     Url = {http://pubs.acs.org/doi/abs/10.1021/j100144a025},
351     Volume = {97},
352     Year = {1993},
353     Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/j100144a025},
354     Bdsk-Url-2 = {http://dx.doi.org/10.1021/j100144a025}}
355    
356     @article{Bryk02,
357     Author = {Taras Bryk and A. D. J. Haymet},
358     Date-Added = {2013-09-10 14:23:32 +0000},
359     Date-Modified = {2013-09-10 14:23:42 +0000},
360     Doi = {10.1063/1.1519538},
361     Journal = {The Journal of Chemical Physics},
362     Keywords = {liquid structure; molecular dynamics method; water; ice; interface structure},
363     Number = {22},
364     Pages = {10258-10268},
365     Publisher = {AIP},
366     Title = {Ice 1h/water interface of the SPC/E model: Molecular dynamics simulations of the equilibrium basal and prism interfaces},
367     Url = {http://link.aip.org/link/?JCP/117/10258/1},
368     Volume = {117},
369     Year = {2002},
370     Bdsk-Url-1 = {http://link.aip.org/link/?JCP/117/10258/1},
371     Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.1519538}}
372    
373     @article{Gay02,
374     Author = {S. C. Gay and E. J. Smith and A. D. J. Haymet},
375     Date-Added = {2013-09-10 14:22:50 +0000},
376     Date-Modified = {2013-09-10 14:22:54 +0000},
377     Doi = {10.1063/1.1471556},
378     Journal = {The Journal of Chemical Physics},
379     Keywords = {ice; melting; molecular dynamics method; crystal structure; digital simulation},
380     Number = {20},
381     Pages = {8876-8880},
382     Publisher = {AIP},
383     Title = {Dynamics of melting and stability of ice 1h: Molecular-dynamics simulations of the SPC/E model of water},
384     Url = {http://link.aip.org/link/?JCP/116/8876/1},
385     Volume = {116},
386     Year = {2002},
387     Bdsk-Url-1 = {http://link.aip.org/link/?JCP/116/8876/1},
388     Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.1471556}}
389    
390     @article{Duman:2001qy,
391     Author = {Duman, John G},
392     Date-Added = {2013-09-10 14:21:59 +0000},
393     Date-Modified = {2013-09-10 14:22:07 +0000},
394     Doi = {10.1146/annurev.physiol.63.1.327},
395     Eprint = {http://www.annualreviews.org/doi/pdf/10.1146/annurev.physiol.63.1.327},
396     Journal = {Annual Review of Physiology},
397     Note = {PMID: 11181959},
398     Number = {1},
399     Pages = {327-357},
400     Title = {ANTIFREEZE AND ICE NUCLEATOR PROTEINS IN TERRESTRIAL ARTHROPODS},
401     Url = {http://www.annualreviews.org/doi/abs/10.1146/annurev.physiol.63.1.327},
402     Volume = {63},
403     Year = {2001},
404     Bdsk-Url-1 = {http://www.annualreviews.org/doi/abs/10.1146/annurev.physiol.63.1.327},
405     Bdsk-Url-2 = {http://dx.doi.org/10.1146/annurev.physiol.63.1.327}}
406    
407     @article{Chapsky97,
408     Author = {Chapsky, Lars and Rubinsky, Boris},
409     Date = {1997/07/21},
410     Date-Added = {2013-09-10 14:21:02 +0000},
411     Date-Modified = {2013-09-10 14:21:09 +0000},
412     Id = {S0014-5793(97)00787-4},
413     Isbn = {0014-5793},
414     Journal = {FEBS letters},
415     Journal1 = {FEBS letters},
416     Journal2 = {FEBS Lett},
417     Keywords = {Antifreeze proteins; Protein adsorption; Temperature gradient thermometry; Ice},
418     Month = {07},
419     Number = {1},
420     Pages = {241--244},
421     Publisher = {Elsevier Science B.V.},
422     Title = {Kinetics of antifreeze protein-induced ice growth inhibition},
423     Ty = {ABST},
424     Url = {http://linkinghub.elsevier.com/retrieve/pii/S0014579397007874?showall=true},
425     Volume = {412},
426     Year = {1997},
427     Bdsk-Url-1 = {http://linkinghub.elsevier.com/retrieve/pii/S0014579397007874?showall=true}}
428    
429     @article{Weber83,
430     Annote = {doi: 10.1021/j100244a057},
431     Author = {Weber, Thomas A. and Stillinger, Frank H.},
432     Booktitle = {The Journal of Physical Chemistry},
433     Da = {1983/10/01},
434     Date = {1983/10/01},
435     Date-Added = {2013-09-10 14:20:08 +0000},
436     Date-Modified = {2013-09-10 14:20:17 +0000},
437     Doi = {10.1021/j100244a057},
438     Isbn = {0022-3654},
439     Journal = {The Journal of Physical Chemistry},
440     Journal1 = {J. Phys. Chem.},
441     M3 = {doi: 10.1021/j100244a057},
442     Month = {2013/09/10},
443     Number = {21},
444     Pages = {4277--4281},
445     Publisher = {American Chemical Society},
446     Title = {Molecular dynamics study of ice crystallite melting},
447     Ty = {JOUR},
448     Url = {http://dx.doi.org/10.1021/j100244a057},
449     Volume = {87},
450     Year = {1983},
451     Year1 = {1983},
452     Bdsk-Url-1 = {http://dx.doi.org/10.1021/j100244a057}}
453    
454     @article{Han92,
455     Author = {Han, K. and Hale, B. N.},
456     Date-Added = {2013-09-10 14:19:03 +0000},
457     Date-Modified = {2013-09-10 14:19:07 +0000},
458     Doi = {10.1103/PhysRevB.45.29},
459     Issue = {1},
460     Journal = {Phys. Rev. B},
461     Month = {Jan},
462     Pages = {29--35},
463     Publisher = {American Physical Society},
464     Title = {Monte Carlo study of a simple model bulk-ice-Ih system: \textit{P} - \textit{T} melting behavior at constant volume},
465     Url = {http://link.aps.org/doi/10.1103/PhysRevB.45.29},
466     Volume = {45},
467     Year = {1992},
468     Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevB.45.29},
469     Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.45.29}}
470    
471     @article{Hayward02,
472     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.},
473     Author = {Hayward, Jennifer A. and Haymet, A. D. J.},
474     Date-Added = {2013-09-10 14:18:04 +0000},
475     Date-Modified = {2013-09-10 14:18:11 +0000},
476     Doi = {10.1039/B202039D},
477     Issue = {15},
478     Journal = {Phys. Chem. Chem. Phys.},
479     Pages = {3712-3719},
480     Publisher = {The Royal Society of Chemistry},
481     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},
482     Url = {http://dx.doi.org/10.1039/B202039D},
483     Volume = {4},
484     Year = {2002},
485     Bdsk-Url-1 = {http://dx.doi.org/10.1039/B202039D}}
486    
487     @article{Nada95,
488     Author = {Hiroki Nada and Yoshinori Furukawa},
489     Date-Added = {2013-09-10 14:16:57 +0000},
490     Date-Modified = {2013-09-10 14:17:03 +0000},
491     Doi = {10.1143/JJAP.34.583},
492     Journal = {Japanese Journal of Applied Physics},
493     Number = {Part 1, No. 2A},
494     Numpages = {5},
495     Pages = {583-588},
496     Publisher = {The Japan Society of Applied Physics},
497     Title = {Anisotropic Properties of Ice/Water Interface: A Molecular Dynamics Study},
498     Url = {http://jjap.jsap.jp/link?JJAP/34/583/},
499     Volume = {34},
500     Year = {1995},
501     Bdsk-Url-1 = {http://jjap.jsap.jp/link?JJAP/34/583/},
502     Bdsk-Url-2 = {http://dx.doi.org/10.1143/JJAP.34.583}}
503    
504     @article{Nada12,
505     Author = {Nada, Hiroki and Furukawa, Yoshinori},
506     Date = {2012/07//print},
507     Date-Added = {2013-09-10 14:15:54 +0000},
508     Date-Modified = {2013-09-10 14:16:01 +0000},
509     Isbn = {0032-3896},
510     Journal = {Polym J},
511     Month = {07},
512     Number = {7},
513     Pages = {690--698},
514     Publisher = {The Society of Polymer Science, Japan},
515     Title = {Antifreeze proteins: computer simulation studies on the mechanism of ice growth inhibition},
516     Ty = {JOUR},
517     Url = {http://dx.doi.org/10.1038/pj.2012.13},
518     Volume = {44},
519     Year = {2012},
520     Bdsk-Url-1 = {http://dx.doi.org/10.1038/pj.2012.13}}
521    
522     @article{Ewald,
523     Author = {Christopher J. Fennell and J. Daniel Gezelter},
524     Date-Added = {2013-09-10 14:14:59 +0000},
525     Date-Modified = {2013-09-10 14:15:03 +0000},
526     Doi = {10.1063/1.2206581},
527     Eid = {234104},
528     Journal = {The Journal of Chemical Physics},
529     Keywords = {Lennard-Jones potential; liquid theory; molecular dynamics method},
530     Number = {23},
531     Numpages = {12},
532     Pages = {234104},
533     Publisher = {AIP},
534     Title = {Is the Ewald summation still necessary? Pairwise alternatives to the accepted standard for long-range electrostatics},
535     Url = {http://link.aip.org/link/?JCP/124/234104/1},
536     Volume = {124},
537     Year = {2006},
538     Bdsk-Url-1 = {http://link.aip.org/link/?JCP/124/234104/1},
539     Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.2206581}}
540    
541     @article{Laage08,
542     Author = {Laage, Damien and Hynes, James T.},
543     Date-Added = {2013-09-10 13:29:18 +0000},
544     Date-Modified = {2013-09-10 13:29:25 +0000},
545     Doi = {10.1021/jp805217u},
546     Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp805217u},
547     Journal = {The Journal of Physical Chemistry B},
548     Note = {PMID: 18942871},
549     Number = {45},
550     Pages = {14230-14242},
551     Title = {On the Molecular Mechanism of Water Reorientation},
552     Url = {http://pubs.acs.org/doi/abs/10.1021/jp805217u},
553     Volume = {112},
554     Year = {2008},
555     Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp805217u},
556     Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp805217u}}
557    
558     @article{Kumar09,
559     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 Ï„Q 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 Ï„Q can be extracted from S Q by using an analog of the Adam--Gibbs relation.},
560     Author = {Kumar, Pradeep and Buldyrev, Sergey V. and Stanley, H. Eugene},
561     Date-Added = {2013-09-10 13:27:51 +0000},
562     Date-Modified = {2013-09-10 13:27:58 +0000},
563     Doi = {10.1073/pnas.0911094106},
564     Eprint = {http://www.pnas.org/content/106/52/22130.full.pdf+html},
565     Journal = {Proceedings of the National Academy of Sciences},
566     Number = {52},
567     Pages = {22130-22134},
568     Title = {A tetrahedral entropy for water},
569     Url = {http://www.pnas.org/content/106/52/22130.abstract},
570     Volume = {106},
571     Year = {2009},
572     Bdsk-Url-1 = {http://www.pnas.org/content/106/52/22130.abstract},
573     Bdsk-Url-2 = {http://dx.doi.org/10.1073/pnas.0911094106}}
574    
575     @article{Furse08,
576     Author = {Furse, Kristina E. and Corcelli, Steven A.},
577     Date-Added = {2013-09-10 13:25:57 +0000},
578     Date-Modified = {2013-09-10 13:26:03 +0000},
579     Doi = {10.1021/ja803728g},
580     Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ja803728g},
581     Journal = {Journal of the American Chemical Society},
582     Note = {PMID: 18767841},
583     Number = {39},
584     Pages = {13103-13109},
585     Title = {The Dynamics of Water at DNA Interfaces: Computational Studies of Hoechst 33258 Bound to DNA},
586     Url = {http://pubs.acs.org/doi/abs/10.1021/ja803728g},
587     Volume = {130},
588     Year = {2008},
589     Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ja803728g},
590     Bdsk-Url-2 = {http://dx.doi.org/10.1021/ja803728g}}
591    
592     @article{Pit99,
593     Author = {Pit, Remmelt and Hervet, Hubert and L{\'e}ger, Liliane},
594     Date-Added = {2013-09-09 22:18:25 +0000},
595     Date-Modified = {2013-09-09 22:18:35 +0000},
596     Doi = {10.1023/A:1019161101812},
597     Issn = {1023-8883},
598     Journal = {Tribology Letters},
599     Keywords = {slip; lubrication; friction; lyophobic; liquid--solid interface},
600     Language = {English},
601     Number = {2-3},
602     Pages = {147-152},
603     Publisher = {Kluwer Academic Publishers-Plenum Publishers},
604     Title = {Friction and slip of a simple liquid at a solid surface},
605     Url = {http://dx.doi.org/10.1023/A%3A1019161101812},
606     Volume = {7},
607     Year = {1999},
608     Bdsk-Url-1 = {http://dx.doi.org/10.1023/A%3A1019161101812},
609     Bdsk-Url-2 = {http://dx.doi.org/10.1023/A:1019161101812}}
610    
611     @article{Berendsen87,
612     Author = {Berendsen, H. J. C. and Grigera, J. R. and Straatsma, T. P.},
613     Date-Added = {2013-09-09 22:17:15 +0000},
614     Date-Modified = {2013-09-09 22:17:24 +0000},
615     Doi = {10.1021/j100308a038},
616     Eprint = {http://pubs.acs.org/doi/pdf/10.1021/j100308a038},
617     Journal = {The Journal of Physical Chemistry},
618     Number = {24},
619     Pages = {6269-6271},
620     Title = {The missing term in effective pair potentials},
621     Url = {http://pubs.acs.org/doi/abs/10.1021/j100308a038},
622     Volume = {91},
623     Year = {1987},
624     Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/j100308a038},
625     Bdsk-Url-2 = {http://dx.doi.org/10.1021/j100308a038}}
626    
627     @article{Wilson10,
628     Author = {Wilson, P. W. and Haymet, A. D. J.},
629     Date-Added = {2013-09-09 22:15:46 +0000},
630     Date-Modified = {2013-09-09 22:16:06 +0000},
631     Doi = {10.1021/jp105001c},
632     Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp105001c},
633     Journal = {The Journal of Physical Chemistry B},
634     Number = {39},
635     Pages = {12585-12588},
636     Title = {Effect of Ice Growth Rate on the Measured Workman - Reynolds Freezing Potential between Ice and Dilute NaCl Solutions},
637     Url = {http://pubs.acs.org/doi/abs/10.1021/jp105001c},
638     Volume = {114},
639     Year = {2010},
640     Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp105001c},
641     Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp105001c}}
642    
643     @article{Karim88,
644     Author = {Omar A. Karim and A. D. J. Haymet},
645     Date-Added = {2013-09-09 22:12:57 +0000},
646     Date-Modified = {2013-09-09 22:13:11 +0000},
647     Doi = {10.1063/1.455363},
648     Journal = {The Journal of Chemical Physics},
649     Keywords = {ICE; WATER; INTERFACE STRUCTURE; MOLECULAR DYNAMICS CALCULATIONS; CORRELATION FUNCTIONS},
650     Number = {11},
651     Pages = {6889-6896},
652     Publisher = {AIP},
653     Title = {The ice/water interface: A molecular dynamics simulation study},
654     Url = {http://link.aip.org/link/?JCP/89/6889/1},
655     Volume = {89},
656     Year = {1988},
657     Bdsk-Url-1 = {http://link.aip.org/link/?JCP/89/6889/1},
658     Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.455363}}
659    
660     @article{Hayward01,
661     Author = {Jennifer A. Hayward and A. D. J. Haymet},
662     Date-Added = {2013-09-09 22:11:25 +0000},
663     Date-Modified = {2013-09-09 22:11:33 +0000},
664     Doi = {10.1063/1.1333680},
665     Journal = {The Journal of Chemical Physics},
666     Keywords = {ice; water; molecular dynamics method; interface phenomena; density; diffusion},
667     Number = {8},
668     Pages = {3713-3726},
669     Publisher = {AIP},
670     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},
671     Url = {http://link.aip.org/link/?JCP/114/3713/1},
672     Volume = {114},
673     Year = {2001},
674     Bdsk-Url-1 = {http://link.aip.org/link/?JCP/114/3713/1},
675     Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.1333680}}
676    
677     @article{Karim90,
678     Author = {Omar A. Karim and Paul A. Kay and A. D. J. Haymet},
679     Date-Added = {2013-09-09 22:10:33 +0000},
680     Date-Modified = {2013-09-09 22:10:40 +0000},
681     Doi = {10.1063/1.457730},
682     Journal = {The Journal of Chemical Physics},
683     Keywords = {ICE; WATER; INTERFACES; COMPUTERIZED SIMULATION; MOLECULAR DYNAMICS CALCULATIONS; INTERFACE STRUCTURE; SURFACE PROPERTIES; MOLECULAR ORIENTATION; DIFFUSION; DENSITY},
684     Number = {7},
685     Pages = {4634-4635},
686     Publisher = {AIP},
687     Title = {The ice/water interface: A molecular dynamics simulation using the simple point charge model},
688     Url = {http://link.aip.org/link/?JCP/92/4634/1},
689     Volume = {92},
690     Year = {1990},
691     Bdsk-Url-1 = {http://link.aip.org/link/?JCP/92/4634/1},
692     Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.457730}}
693    
694     @article{Hirsch04,
695     Author = {Hirsch, Tomas K. and Ojam{\"a}e, Lars},
696     Date-Added = {2013-09-09 18:46:26 +0000},
697     Date-Modified = {2013-09-09 18:47:19 +0000},
698     Doi = {10.1021/jp048434u},
699     Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp048434u},
700     Journal = {The Journal of Physical Chemistry B},
701     Number = {40},
702     Pages = {15856-15864},
703     Title = {Quantum-Chemical and Force-Field Investigations of Ice Ih: Computation of Proton-Ordered Structures and Prediction of Their Lattice Energies},
704     Url = {http://pubs.acs.org/doi/abs/10.1021/jp048434u},
705     Volume = {108},
706     Year = {2004},
707     Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp048434u},
708     Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp048434u}}
709    
710     @article{Laage11,
711     Author = {Laage, Damien and Stirnemann, Guillaume and Sterpone, Fabio and Rey, Rossend and Hynes, James T.},
712     Date-Added = {2013-09-09 18:43:55 +0000},
713     Date-Modified = {2013-09-09 18:44:03 +0000},
714     Doi = {10.1146/annurev.physchem.012809.103503},
715     Eprint = {http://www.annualreviews.org/doi/pdf/10.1146/annurev.physchem.012809.103503},
716     Journal = {Annual Review of Physical Chemistry},
717     Note = {PMID: 21219140},
718     Number = {1},
719     Pages = {395-416},
720     Title = {Reorientation and Allied Dynamics in Water and Aqueous Solutions},
721     Url = {http://www.annualreviews.org/doi/abs/10.1146/annurev.physchem.012809.103503},
722     Volume = {62},
723     Year = {2011},
724     Bdsk-Url-1 = {http://www.annualreviews.org/doi/abs/10.1146/annurev.physchem.012809.103503},
725     Bdsk-Url-2 = {http://dx.doi.org/10.1146/annurev.physchem.012809.103503}}
726    
727     @article{PhysRevLett.70.2726,
728     Author = {Bocquet, Lyd\'eric and Barrat, Jean-Louis},
729     Date-Added = {2013-09-09 17:57:57 +0000},
730     Date-Modified = {2013-09-09 17:57:57 +0000},
731     Doi = {10.1103/PhysRevLett.70.2726},
732     Issue = {18},
733     Journal = {Phys. Rev. Lett.},
734     Month = {May},
735     Pages = {2726--2729},
736     Publisher = {American Physical Society},
737     Title = {Hydrodynamic boundary conditions and correlation functions of confined fluids},
738     Url = {http://link.aps.org/doi/10.1103/PhysRevLett.70.2726},
739     Volume = {70},
740     Year = {1993},
741     Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevLett.70.2726},
742     Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevLett.70.2726}}
743    
744     @article{PhysRevE.49.3079,
745     Author = {Bocquet, Lyd\'eric and Barrat, Jean-Louis},
746     Date-Added = {2013-09-09 17:57:29 +0000},
747     Date-Modified = {2013-09-09 17:57:29 +0000},
748     Doi = {10.1103/PhysRevE.49.3079},
749     Issue = {4},
750     Journal = {Phys. Rev. E},
751     Month = {Apr},
752     Pages = {3079--3092},
753     Publisher = {American Physical Society},
754     Title = {Hydrodynamic boundary conditions, correlation functions, and Kubo relations for confined fluids},
755     Url = {http://link.aps.org/doi/10.1103/PhysRevE.49.3079},
756     Volume = {49},
757     Year = {1994},
758     Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevE.49.3079},
759     Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevE.49.3079}}
760    
761     @article{Mundy1997305,
762     Author = {Christopher J. Mundy and Sundaram Balasubramanian and Michael L. Klein},
763     Date-Added = {2013-09-09 17:02:36 +0000},
764     Date-Modified = {2013-09-09 18:38:42 +0000},
765     Doi = {http://dx.doi.org/10.1016/S0378-4371(97)00154-4},
766     Issn = {0378-4371},
767     Journal = {Physica A: Statistical Mechanics and its Applications},
768     Number = {1--2},
769     Pages = {305 - 314},
770     Title = {Computation of the hydrodynamic boundary parameters of a confined fluid via non-equilibrium molecular dynamics},
771     Url = {http://www.sciencedirect.com/science/article/pii/S0378437197001544},
772     Volume = {240},
773     Year = {1997},
774     Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0378437197001544},
775     Bdsk-Url-2 = {http://dx.doi.org/10.1016/S0378-4371(97)00154-4}}
776    
777     @article{Bresme08,
778     Author = {Bresme, Fernando and Lervik, Anders and Bedeaux, Dick and Kjelstrup, Signe},
779     Date-Added = {2013-09-09 13:16:41 +0000},
780     Date-Modified = {2013-09-09 13:16:47 +0000},
781     Doi = {10.1103/PhysRevLett.101.020602},
782     Issue = {2},
783     Journal = {Phys. Rev. Lett.},
784     Month = {Jul},
785     Numpages = {4},
786     Pages = {020602},
787     Publisher = {American Physical Society},
788     Title = {Water Polarization under Thermal Gradients},
789     Url = {http://link.aps.org/doi/10.1103/PhysRevLett.101.020602},
790     Volume = {101},
791     Year = {2008},
792     Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevLett.101.020602},
793     Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevLett.101.020602}}
794    
795     @article{Nada03,
796     Author = {Hiroki Nada and Jan P. J. M. van der Eerden},
797     Date-Added = {2013-09-09 13:15:08 +0000},
798     Date-Modified = {2013-09-09 13:15:17 +0000},
799     Doi = {10.1063/1.1562610},
800     Journal = {The Journal of Chemical Physics},
801     Keywords = {potential energy functions; ice; water; melting point; Monte Carlo methods; thermodynamic properties; liquid structure},
802     Number = {16},
803     Pages = {7401-7413},
804     Publisher = {AIP},
805     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},
806     Url = {http://link.aip.org/link/?JCP/118/7401/1},
807     Volume = {118},
808     Year = {2003},
809     Bdsk-Url-1 = {http://link.aip.org/link/?JCP/118/7401/1},
810     Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.1562610}}
811    
812     @article{Wierzbicki07,
813     Author = {Wierzbicki, Andrzej and Dalal, Pranav and Cheatham, Thomas E. and Knickelbein, Jared E. and Haymet, A. D. J. and Madura, Jeffry D.},
814     Date = {2007/09/01},
815     Date-Added = {2013-09-09 13:13:07 +0000},
816     Date-Modified = {2013-09-09 13:13:15 +0000},
817     Id = {S0006-3495(07)71405-4 DOI - 10.1529/biophysj.107.105189},
818     Isbn = {0006-3495},
819     Journal = {Biophysical journal},
820     Journal1 = {Biophysical journal},
821     Journal2 = {Biophys J},
822     Month = {09},
823     Number = {5},
824     Pages = {1442--1451},
825     Publisher = {Cell Press},
826     Title = {Antifreeze Proteins at the Ice/Water Interface: Three Calculated Discriminating Properties for Orientation of Type I Proteins},
827     Ty = {ABST},
828     Url = {http://linkinghub.elsevier.com/retrieve/pii/S0006349507714054},
829     Volume = {93},
830     Year = {2007},
831     Bdsk-Url-1 = {http://linkinghub.elsevier.com/retrieve/pii/S0006349507714054}}
832    
833     @article{OOPSE,
834     Author = {Meineke, Matthew A. and Vardeman, Charles F. and Lin, Teng and Fennell, Christopher J. and Gezelter, J. Daniel},
835     Date-Added = {2013-09-03 20:42:45 +0000},
836     Date-Modified = {2013-09-03 20:42:45 +0000},
837     Doi = {10.1002/jcc.20161},
838     Issn = {1096-987X},
839     Journal = {Journal of Computational Chemistry},
840     Keywords = {OOPSE, molecular dynamics},
841     Number = {3},
842     Pages = {252--271},
843     Publisher = {Wiley Subscription Services, Inc., A Wiley Company},
844     Title = {OOPSE: An object-oriented parallel simulation engine for molecular dynamics},
845     Url = {http://dx.doi.org/10.1002/jcc.20161},
846     Volume = {26},
847     Year = {2005},
848     Bdsk-Url-1 = {http://dx.doi.org/10.1002/jcc.20161}}
849    
850     @misc{openmd,
851     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},
852     Date-Added = {2013-09-03 20:42:37 +0000},
853     Date-Modified = {2013-09-03 20:42:37 +0000},
854     Howpublished = {Available at {\tt http://openmd.org}},
855     Title = {{OpenMD, an Open Source Engine for Molecular Dynamics}}}
856    
857     @article{Buch:2008fk,
858     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.},
859     Author = {Buch, V. and Groenzin, H. and Li, I. and Shultz, M. J. and Tosatti, E.},
860     Date-Added = {2013-09-03 20:15:03 +0000},
861     Date-Modified = {2013-09-03 20:15:11 +0000},
862     Doi = {10.1073/pnas.0710129105},
863     Eprint = {http://www.pnas.org/content/105/16/5969.full.pdf+html},
864     Journal = {Proceedings of the National Academy of Sciences},
865     Number = {16},
866     Pages = {5969-5974},
867     Title = {Proton order in the ice crystal surface},
868     Url = {http://www.pnas.org/content/105/16/5969.abstract},
869     Volume = {105},
870     Year = {2008},
871     Bdsk-Url-1 = {http://www.pnas.org/content/105/16/5969.abstract},
872     Bdsk-Url-2 = {http://dx.doi.org/10.1073/pnas.0710129105}}
873    
874     @article{Wilson08,
875     Author = {Wilson, P. W. and Haymet, A. D. J.},
876     Date-Added = {2013-09-03 20:09:39 +0000},
877     Date-Modified = {2013-09-09 22:14:12 +0000},
878     Doi = {10.1021/jp804047x},
879     Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp804047x},
880     Journal = {The Journal of Physical Chemistry B},
881     Note = {PMID: 18720967},
882     Number = {37},
883     Pages = {11750-11755},
884     Title = {Workman - Reynolds Freezing Potential Measurements between Ice and Dilute Salt Solutions for Single Ice Crystal Faces},
885     Url = {http://pubs.acs.org/doi/abs/10.1021/jp804047x},
886     Volume = {112},
887     Year = {2008},
888     Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp804047x},
889     Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp804047x}}
890    
891     @article{Smith05,
892     Author = {E. J. Smith and T. Bryk and A. D. J. Haymet},
893     Date-Added = {2013-09-03 20:03:24 +0000},
894     Date-Modified = {2013-09-03 20:03:30 +0000},
895     Doi = {10.1063/1.1953578},
896     Eid = {034706},
897     Journal = {The Journal of Chemical Physics},
898     Keywords = {chlorine; sodium; ice; water; positive ions; negative ions; free energy; solvation; molecular dynamics method; interface phenomena; melting point},
899     Number = {3},
900     Numpages = {16},
901     Pages = {034706},
902     Publisher = {AIP},
903     Title = {Free energy of solvation of simple ions: Molecular-dynamics study of solvation of Cl[sup -] and Na[sup +] in the ice/water interface},
904     Url = {http://link.aip.org/link/?JCP/123/034706/1},
905     Volume = {123},
906     Year = {2005},
907     Bdsk-Url-1 = {http://link.aip.org/link/?JCP/123/034706/1},
908     Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.1953578}}
909    
910     @article{Sakai96,
911     Author = {Hideki Sakai},
912     Date-Added = {2013-09-03 20:01:26 +0000},
913     Date-Modified = {2013-09-03 20:01:36 +0000},
914     Doi = {http://dx.doi.org/10.1016/0039-6028(96)01033-3},
915     Issn = {0039-6028},
916     Journal = {Surface Science},
917     Keywords = {Surface melting},
918     Number = {3},
919     Pages = {387 - 392},
920     Title = {How does a slab-shaped solid melt?},
921     Url = {http://www.sciencedirect.com/science/article/pii/0039602896010333},
922     Volume = {348},
923     Year = {1996},
924     Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0039602896010333},
925     Bdsk-Url-2 = {http://dx.doi.org/10.1016/0039-6028(96)01033-3}}
926    
927     @article{Sakai96B,
928     Author = {Hideki Sakai},
929     Date-Added = {2013-09-03 20:00:35 +0000},
930     Date-Modified = {2013-09-03 20:01:43 +0000},
931     Doi = {http://dx.doi.org/10.1016/0039-6028(95)01263-X},
932     Issn = {0039-6028},
933     Journal = {Surface Science},
934     Keywords = {Surface melting},
935     Number = {1--3},
936     Pages = {285 - 291},
937     Title = {Surface-induced melting of small particles},
938     Url = {http://www.sciencedirect.com/science/article/pii/003960289501263X},
939     Volume = {351},
940     Year = {1996},
941     Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/003960289501263X},
942     Bdsk-Url-2 = {http://dx.doi.org/10.1016/0039-6028(95)01263-X}}
943    
944     @article{Vanfleet95,
945     Author = {Richard R. Vanfleet and J.M. Mochel},
946     Date-Added = {2013-09-03 19:59:42 +0000},
947     Date-Modified = {2013-09-03 19:59:51 +0000},
948     Doi = {http://dx.doi.org/10.1016/0039-6028(95)00728-8},
949     Issn = {0039-6028},
950     Journal = {Surface Science},
951     Keywords = {Wetting},
952     Number = {1--2},
953     Pages = {40 - 50},
954     Title = {Thermodynamics of melting and freezing in small particles},
955     Url = {http://www.sciencedirect.com/science/article/pii/0039602895007288},
956     Volume = {341},
957     Year = {1995},
958     Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0039602895007288},
959     Bdsk-Url-2 = {http://dx.doi.org/10.1016/0039-6028(95)00728-8}}
960    
961     @article{Granasy95,
962     Author = {Granasy, Laszlo},
963     Date-Added = {2013-09-03 19:58:11 +0000},
964     Date-Modified = {2013-09-03 19:58:23 +0000},
965     Doi = {10.1021/j100038a061},
966     Eprint = {http://pubs.acs.org/doi/pdf/10.1021/j100038a061},
967     Journal = {The Journal of Physical Chemistry},
968     Number = {38},
969     Pages = {14182-14187},
970     Title = {Diffuse Interface Analysis of Ice Nucleation in Undercooled Water},
971     Url = {http://pubs.acs.org/doi/abs/10.1021/j100038a061},
972     Volume = {99},
973     Year = {1995},
974     Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/j100038a061},
975     Bdsk-Url-2 = {http://dx.doi.org/10.1021/j100038a061}}
976    
977     @article{Meister29012013,
978     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.},
979     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},
980     Date-Added = {2013-09-03 19:22:18 +0000},
981     Date-Modified = {2013-09-03 19:22:18 +0000},
982     Doi = {10.1073/pnas.1214911110},
983     Eprint = {http://www.pnas.org/content/110/5/1617.full.pdf+html},
984     Journal = {Proceedings of the National Academy of Sciences},
985     Number = {5},
986     Pages = {1617-1622},
987     Title = {Long-range protein--water dynamics in hyperactive insect antifreeze proteins},
988     Url = {http://www.pnas.org/content/110/5/1617.abstract},
989     Volume = {110},
990     Year = {2013},
991     Bdsk-Url-1 = {http://www.pnas.org/content/110/5/1617.abstract},
992     Bdsk-Url-2 = {http://dx.doi.org/10.1073/pnas.1214911110}}
993    
994     @article{Nada05,
995     Author = {H. Nada and Y. Furukawa},
996     Date-Added = {2013-08-30 00:03:37 +0000},
997     Date-Modified = {2013-09-03 19:53:16 +0000},
998     Journal = {Journal of Crystal Growth},
999     Pages = {242-256},
1000     Title = {Anisotropy in growth kinetics at interfaces between proton-disordered hexagonal ice and water: A molecular dynamics study using the six-site model of \ce{H2O}},
1001     Volume = {283},
1002     Year = {2005}}
1003    
1004     @article{Bryk04,
1005     Author = {T. Bryk and A. D. J. Haymet},
1006     Date-Added = {2013-07-15 18:33:15 +0000},
1007     Date-Modified = {2013-07-15 18:34:17 +0000},
1008     Journal = {Journal of Molecular Liquids},
1009     Pages = {47-50},
1010     Title = {Charge separation at the ice/water interface: a molecular dynamics simulation study of solute ions at the ice basal plane},
1011     Volume = {112},
1012     Year = {2004}}
1013    
1014     @article{Rick03,
1015     Author = {S. W. Rick and A. D. J. Haymet},
1016     Date-Added = {2013-07-15 16:05:32 +0000},
1017     Date-Modified = {2013-07-15 16:06:41 +0000},
1018     Journal = {J. Chem. Phys.},
1019     Number = {20},
1020     Pages = {9291-9296},
1021     Title = {Dielectric constant and proton order and disorder in ice Ih: Monte Carlo computer simulations},
1022     Volume = {118},
1023     Year = {2003}}
1024    
1025     @article{Davidchack12,
1026     Author = {Davidchack, Ruslan L. and Handel, Richard and Anwar, Jamshed and Brukhno, Andrey V.},
1027     Date-Added = {2013-07-11 21:25:47 +0000},
1028     Date-Modified = {2013-07-11 21:34:56 +0000},
1029     Doi = {10.1021/ct300193e},
1030     Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ct300193e},
1031     Journal = {Journal of Chemical Theory and Computation},
1032     Number = {7},
1033     Pages = {2383-2390},
1034     Title = {Ice Ih--Water Interfacial Free Energy of Simple Water Models with Full Electrostatic Interactions},
1035     Url = {http://pubs.acs.org/doi/abs/10.1021/ct300193e},
1036     Volume = {8},
1037     Year = {2012},
1038     Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ct300193e},
1039     Bdsk-Url-2 = {http://dx.doi.org/10.1021/ct300193e}}
1040    
1041     @article{Armstrong13,
1042     Author = {J. A. Armstrong and F. Bresme},
1043     Date-Added = {2013-07-11 19:35:13 +0000},
1044     Date-Modified = {2013-07-12 19:40:42 +0000},
1045     Journal = {J. Chem. Phys.},
1046     Pages = {014504},
1047     Title = {Water polarization induced by thermal gradients: Te extended simple point charge model (SPC/E)},
1048     Volume = {139},
1049     Year = {2013}}
1050    
1051     @article{Smith93,
1052     Author = {P. E. Smith and W F. van Gunsteren},
1053     Date-Added = {2013-06-19 17:39:04 +0000},
1054     Date-Modified = {2013-07-12 19:44:47 +0000},
1055     Journal = {Chem. Phys. Letters},
1056     Number = {4},
1057     Pages = {315-318},
1058     Title = {The viscosity of SPC and SPC/E water at 277 and 300 K},
1059     Volume = {215},
1060     Year = {1993}}
1061    
1062     @article{Gonzalez10,
1063     Author = {M. A. Gonzalez and J. L. F. Abascal},
1064     Date-Added = {2013-06-19 17:30:15 +0000},
1065     Date-Modified = {2013-07-12 19:42:54 +0000},
1066     Journal = {J. Chem. Phys.},
1067     Pages = {096101-1},
1068     Title = {The shear viscosity of rigid water models},
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1074     Date-Added = {2013-06-19 17:28:24 +0000},
1075     Date-Modified = {2013-07-12 19:41:03 +0000},
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1077     Number = {24},
1078     Pages = {11190-11195},
1079     Title = {Shear viscosity of polar fluids: Molecular dynamics calculations of water},
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1081     Year = {1996}}
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1085     Date-Added = {2013-06-19 17:27:08 +0000},
1086     Date-Modified = {2013-07-12 19:43:00 +0000},
1087     Journal = {Molecular Physics},
1088     Number = {4},
1089     Pages = {283-289},
1090     Title = {Equilibrium molecular dynamics calculation of the bulk viscosity of liquid water},
1091     Volume = {99},
1092     Year = {2001}}
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1095     Author = {B. Hess},
1096     Date-Added = {2013-06-19 17:19:04 +0000},
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1098     Journal = {J. Chem. Phys.},
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1100     Pages = {209-217},
1101     Title = {Determining the shear viscosity of model liquids from molecular dynamics simulations},
1102     Volume = {116},
1103     Year = {2002}}
1104    
1105     @article{Balasubramanian99,
1106     Author = {S. Balasubramanian and C. J. Mundy},
1107     Date-Added = {2013-06-13 16:47:33 +0000},
1108     Date-Modified = {2013-07-12 19:41:12 +0000},
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1110     Number = {5},
1111     Pages = {873-876},
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1113     Volume = {22},
1114     Year = {1999}}
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1119     Date-Modified = {2013-07-12 19:40:33 +0000},
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1121     Number = {12},
1122     Pages = {5090-5098},
1123     Title = {Effects of the Ewald sum on the free energy of the extended simple point charge model for water},
1124     Volume = {116},
1125     Year = {2002}}
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1129     Date-Added = {2013-04-17 20:31:40 +0000},
1130     Date-Modified = {2013-07-12 19:40:50 +0000},
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1132     Number = {22},
1133     Pages = {9744-9755},
1134     Title = {Phase equilibria in extended simple point charge ice-water systems},
1135     Volume = {103},
1136     Year = {1995}}
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1138     @article{Nada00,
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1140     Date-Added = {2013-04-17 18:43:16 +0000},
1141     Date-Modified = {2013-07-12 19:44:13 +0000},
1142     Journal = {Surface Science},
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1144     Title = {Anisotropy in structural transitions between basal and prismatic faces of ice studied by molecular dynamics simulation},
1145     Volume = {446},
1146     Year = {2000}}
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1153     Number = {5},
1154     Pages = {2276-2283},
1155     Title = {Simulations of ice and liquid water over a range of temperatures using the fluctuating charge model},
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1157     Year = {2001}}
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1164     Number = {12},
1165     Pages = {4800- 4809},
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1173     Date-Modified = {2013-07-12 19:44:32 +0000},
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1175     Pages = {70-76},
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1177     Volume = {10},
1178     Year = {1957}}
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1193     Date-Modified = {2013-07-12 19:44:37 +0000},
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1195     Number = {9},
1196     Pages = {4009-4017},
1197     Title = {Proton Distribution in Ice and the Kirkwood Correlation Factor},
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1199     Year = {1972}}
1200    
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1202     Author = {D. P. Santry},
1203     Date-Added = {2013-01-25 22:05:34 +0000},
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1206     Pages = {8311-8316},
1207     Title = {Molecular Orbital Studies on Hexagonal Ice},
1208     Volume = {94},
1209     Year = {1972}}
1210    
1211     @article{Townsend83,
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1214     Date-Modified = {2013-07-12 19:44:52 +0000},
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1226     Pages = {4309-4311},
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1229     Year = {1983}}
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1231     @article{Davidson84,
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1234     Date-Modified = {2013-07-12 19:42:16 +0000},
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1266     Date-Modified = {2013-07-12 19:41:28 +0000},
1267     Journal = {Computational Materials Science},
1268     Pages = {325-336},
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1274     Author = {M. G. Campo},
1275     Date-Added = {2013-01-25 21:48:02 +0000},
1276     Date-Modified = {2013-01-25 21:48:44 +0000},
1277     Journal = {Papers in Physics},
1278     Pages = {020001},
1279     Title = {Structural and dynamic properties of SPC/E water},
1280     Volume = {2},
1281     Year = {2010}}
1282    
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1284     Author = {C. Vega and E. Sanz and J. L. F. Abascal},
1285     Date-Added = {2013-01-25 21:44:43 +0000},
1286     Date-Modified = {2013-07-12 19:44:59 +0000},
1287     Journal = {J. Chem. Phys.},
1288     Pages = {114507},
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1294     Author = {J. R. Errington and P. G. Debenedetti},
1295     Date-Added = {2013-01-25 21:40:29 +0000},
1296     Date-Modified = {2013-07-12 19:42:36 +0000},
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1298     Pages = {318-321},
1299     Title = {Relationship between structural order and the anomalies of liquid water},
1300     Volume = {409},
1301     Year = {2001}}
1302    
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1304     Author = {P. L. Chau and A. J. Hardwick},
1305     Date-Added = {2013-01-25 21:39:31 +0000},
1306     Date-Modified = {2013-07-12 19:42:07 +0000},
1307     Journal = {Molecular Physics},
1308     Number = {3},
1309     Pages = {511-518},
1310     Title = {A new order parameter for tetrahedral configurations},
1311     Volume = {93},
1312     Year = {1998}}
1313    
1314     @article{Kuang12,
1315     Author = {S. Kuang and J. D. Gezelter},
1316     Date-Added = {2013-01-25 21:35:01 +0000},
1317     Date-Modified = {2013-07-12 19:43:55 +0000},
1318     Journal = {Molecular Physics},
1319     Pages = {691-701},
1320     Title = {Velocity shearing and scaling RNEMD: a minimally perturbing method for simulating temperature and momentum gradients},
1321     Volume = {110},
1322     Year = {2012}}
1323    
1324     @article{Kuang10,
1325     Author = {S. Kuang and J. D. Gezelter},
1326     Date-Added = {2013-01-25 21:27:09 +0000},
1327     Date-Modified = {2013-07-12 19:43:49 +0000},
1328     Journal = {J. Chem. Phys.},
1329     Pages = {164101},
1330     Title = {A gentler approach to RNEMD: Nonisotropic velocity scaling for computing thermal conductivity and shear viscosity},
1331     Volume = {133},
1332     Year = {2010}}
1333    
1334 plouden 4230 @article{Bryk04b,
1335 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.},
1336     Author = {Bryk, Taras and Haymet, A.D.J.},
1337 plouden 4230 Date-Modified = {2014-12-04 18:01:49 +0000},
1338 plouden 4192 Doi = {doi:10.1080/0892702031000152172},
1339     Journal = {Molecular Simulation},
1340     Keyword = {Ice, Melting temperature, Phase diagram, Water},
1341     Number = {2-1},
1342     Pages = {131-135},
1343     Title = {The Ice/Water Interface: Density-Temperature Phase Diagram for the SPC/E Model of Liquid Water},
1344     Url = {http://www.ingentaconnect.com/content/tandf/gmos/2004/00000030/F0020002/art00009},
1345     Volume = {30},
1346     Year = {2004},
1347     Bdsk-Url-1 = {http://www.ingentaconnect.com/content/tandf/gmos/2004/00000030/F0020002/art00009},
1348     Bdsk-Url-2 = {http://dx.doi.org/10.1080/0892702031000152172}}