trunk/iceWater/iceWater.bib

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@article{Bryk02,
        Abstract = {The basal and prism interfaces formed by ice 1h and water in equilibrium are studied using the rigid SPC/E model of water, in the temperature range of 220-240 K close to one atmosphere. Density, translational, orientational, and dynamic order parameters exhibit smooth, continuous changes from crystal to liquid across the interface. For both planes, the most stable interface is observed at 225+/-5 K. For higher temperatures the interfaces melt, while for lower temperatures strong changes in the normal and transverse components of the pressure tensor flag the beginning of growth into the supercooled water. We define new charge density profiles and their window averages. These are analyzed to understand both the local charge inhomogeneity at the intrinsic interface and the interaction of solutes with the broad interface. (C) 2002 American Institute of Physics.},
        Author = {Bryk, T and Haymet, ADJ},
        Date-Added = {2013-07-15 14:49:11 +0000},
        Date-Modified = {2013-07-15 14:49:35 +0000},
        Doi = {DOI 10.1063/1.1519538},
        Isi = {000179340600035},
        Isi-Recid = {127373296},
        Isi-Ref-Recids = {90567268 93798184 85125705 64190493 116273879 48513774 90420823 123960813 125493557 124629179 52531757 106129975 67596214 125711596 118656298 105999401 49588888 58179024 72303090 67596211 63344139 70197535 81972785 88334077 91707451 41081337 101652412 118462187 85495060 83116305 97861662 88096233 108179839 93933473},
        Iso-Source-Abbreviation = {J Chem Phys},
        Journal = {Journal of Chemical Physics},
        Pages = {10258--10268},
        Times-Cited = {45},
        Title = {Ice 1h/water interface of the SPC/E model: Molecular dynamics simulations of the equilibrium basal and prism interfaces},
        Volume = {117},
        Year = {2002},
        Bdsk-Url-1 = {http://ws.isiknowledge.com/cps/openurl/service?url_ver=Z39.88-2004&rft_id=info:ut/000179340600035}}

@article{Hirsch04,
        Abstract = {The different possible proton-ordered structures of ice Ih for an orthorombic unit cell with 8 water molecules were derived. The number of unique structures was found to be 16. The crystallographic coordinates of these are reported. The energetics of the different polymorphs were investigated by quantum-mechanical density-functional theory calculations and for comparison by molecular-mechanics analytical potential models. The polymorphs were found to be close in energy, i.e., within approximately 0.25 kcal/mol H2O, on the basis of the quantum-chemical DFT methods. At 277 K, the different energy levels are about evenly populated, but at a lower temperature, a transition to an ordered form is expected. This form was found to agree with the ice phase XI. The difference in lattice energies among the polymorphs was rationalized in terms of structural characteristics. The most important parameters to determine the lattice energies were found to be the distributions of water dimer H-bonded pair conformations, in an intricate manner.},
        Author = {Hirsch, TK and Ojamae, L},
        Date-Added = {2013-07-15 14:49:11 +0000},
        Date-Modified = {2013-07-15 14:49:28 +0000},
        Doi = {DOI 10.1021/jp048434u},
        Isi = {000224213500057},
        Isi-Recid = {136683067},
        Isi-Ref-Recids = {125223852 136683068 114541879 84238856 66947609 3970218 9332 107591316 107591314 100466865 53816656 71261237 19404665 68002743 17363414 5312 135065699 130226918 107086467 100284580 99054517 91401032 132091151 68730631 62875668 101652247 49588888 118461931 128398107 54716278 64798028 106291017 84743336 38032204 96309995 114362189 101652249 44796638 35046641 71142358 27657 102220407 80951742 95868627 3872116 68583556 107233258 47253383 54943535 54858134 90555965 79144309 114570303 39711641 53921763 29516865 82183305 56191086},
        Iso-Source-Abbreviation = {J Phys Chem B},
        Journal = {Journal of Physical Chemistry B},
        Pages = {15856--15864},
        Times-Cited = {34},
        Title = {Quantum-chemical and force-field investigations of ice Ih: Computation of proton-ordered structures and prediction of their lattice energies},
        Volume = {108},
        Year = {2004},
        Bdsk-Url-1 = {http://ws.isiknowledge.com/cps/openurl/service?url_ver=Z39.88-2004&rft_id=info:ut/000224213500057}}

@article{Buch:2008fk,
        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 0 (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 0 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.},
        Author = {Buch, V. and Groenzin, H. and Lit, I. and Shultz, M. J. and Tosatti, E.},
        Date-Added = {2013-07-15 14:49:11 +0000},
        Date-Modified = {2013-07-15 14:49:20 +0000},
        Doi = {DOI 10.1073/pnas.0710129105},
        Isi = {000255356000006},
        Isi-Recid = {162235157},
        Isi-Ref-Recids = {144928693 113995858 104506417 107591314 94818585 142292229 159482486 57368829 93551878 173237700 132221957 80253214 115000000 115470177 128076437 110813403 74848578 159859518 159482490 64311142 132091151 107866245 49588888 80834891 71244870 157208552 91171034 101145632 105159403 90227077 113748079 82153763 132128966 153017696 31384453 104192880 104039540 104060716 153017672 2296390 144638671 143775340 154517135 3730 142444134},
        Iso-Source-Abbreviation = {P Natl Acad Sci Usa},
        Journal = {Proceedings of the National Academy of Sciences of the United States of America},
        Keywords = {ice surface; Monte Carlo simulations; surface order; dangling atoms; ice-adsorbate interaction},
        Pages = {5969--5974},
        Times-Cited = {24},
        Title = {Proton order in the ice crystal surface},
        Volume = {105},
        Year = {2008},
        Bdsk-Url-1 = {http://ws.isiknowledge.com/cps/openurl/service?url_ver=Z39.88-2004&rft_id=info:ut/000255356000006}}

@article{Armstrong13,
        Author = {J. A. Armstrong and F. Bresme},
        Date-Added = {2013-07-15 14:26:09 +0000},
        Date-Modified = {2013-07-15 14:26:16 +0000},
        Doi = {10.1063/1.4811291},
        Eid = {014504},
        Journal = {The Journal of Chemical Physics},
        Keywords = {hydrogen bonds; molecular dynamics method; molecular moments; water},
        Number = {1},
        Numpages = {10},
        Pages = {014504},
        Publisher = {AIP},
        Title = {Water polarization induced by thermal gradients: The extended simple point charge model (SPC/E)},
        Url = {http://link.aip.org/link/?JCP/139/014504/1},
        Volume = {139},
        Year = {2013},
        Bdsk-Url-1 = {http://link.aip.org/link/?JCP/139/014504/1},
        Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.4811291}}

@article{Rahman72,
        Author = {Rahman, A And Stillinger, FH},
        Date-Added = {2013-07-15 14:24:09 +0000},
        Date-Modified = {2013-07-15 14:24:40 +0000},
        Isi = {A1972N854100061},
        Isi-Recid = {21885040},
        Isi-Ref-Recids = {21141 9332 17363414 21885041 21885042 67397 9846365 13244 27657 688543 3497624 20376289},
        Iso-Source-Abbreviation = {J Chem Phys},
        Journal = {Journal of Chemical Physics},
        Pages = {4009--\&},
        Times-Cited = {127},
        Title = {Proton Distribution In Ice And Kirkwood Correlation Factor},
        Volume = {57},
        Year = {1972},
        Bdsk-Url-1 = {http://ws.isiknowledge.com/cps/openurl/service?url_ver=Z39.88-2004&rft_id=info:ut/A1972N854100061}}

@article{Huler76,
        Author = {Huler, E And Zunger, A},
        Date-Added = {2013-07-15 14:24:09 +0000},
        Date-Modified = {2013-07-15 14:24:33 +0000},
        Isi = {A1976BP98500012},
        Isi-Recid = {29053473},
        Isi-Ref-Recids = {25302569 29053474 24185843 13917042 26819810 25772258 13175494 21069445 25182965 25603875 24998080 25302372 16348121 6184738 26806703 4461317 23581499 22008162 29053475 24840182 25496439 24558720 26611562 25533989 26566614 4369921 6853053 26933869},
        Iso-Source-Abbreviation = {Chem Phys},
        Journal = {Chemical Physics},
        Pages = {433--440},
        Times-Cited = {19},
        Title = {Calculation Of Equilibrium Configuration And Intermolecular Frequencies Of Water Dimers And Hexagonal Ice},
        Volume = {13},
        Year = {1976},
        Bdsk-Url-1 = {http://ws.isiknowledge.com/cps/openurl/service?url_ver=Z39.88-2004&rft_id=info:ut/A1976BP98500012}}

@article{Deutsch83,
        Author = {Deutsch, Pw And Hale, Bn And Ward, Rc And Reago, Da},
        Date-Added = {2013-07-15 14:24:09 +0000},
        Date-Modified = {2013-07-15 14:24:26 +0000},
        Isi = {A1983RM39800063},
        Isi-Recid = {50486505},
        Isi-Ref-Recids = {18258006 36491503 21514227 50486506 48848304 28679925 851180 44796638 48848306 287312 24558720 33622180 46899255 47949873 33503019 50486404},
        Iso-Source-Abbreviation = {J Phys Chem-Us},
        Journal = {Journal of Physical Chemistry},
        Pages = {4309--4311},
        Times-Cited = {15},
        Title = {Theoretical-Studies Of The Structure Of A Model Bulk Ice Ih Near 300-K Using A Central Force Potential Model},
        Volume = {87},
        Year = {1983},
        Bdsk-Url-1 = {http://ws.isiknowledge.com/cps/openurl/service?url_ver=Z39.88-2004&rft_id=info:ut/A1983RM39800063}}

@article{Smith93,
        Abstract = {The shear viscosity of the SPC and SPC/E water models at 277 and 300 K has been determined using equilibrium molecular dynamics. Good agreement with experiment was obtained for the SPC/E model at both temperatures. The viscosity of the SPC model was lower than the experimental value at both temperatures and displayed only a small temperature dependence. The effect of using a reaction field treatment for the long-range electrostatic interaction was also investigated and found to be negligible.},
        Author = {Smith, PE And van~Gunsteren, WF},
        Date-Added = {2013-07-15 14:24:09 +0000},
        Date-Modified = {2013-07-15 14:24:18 +0000},
        Isi = {A1993MJ86200008},
        Isi-Recid = {85506488},
        Isi-Ref-Recids = {18794442 64331306 83896202 14207499 23737594 46699855 53816621 64190493 75750220 83161139 17371803 22082796 6325196 30087178 31384453 66195334 34384052 10869868 50539409 57439283},
        Iso-Source-Abbreviation = {Chem Phys Lett},
        Journal = {Chemical Physics Letters},
        Pages = {315--318},
        Times-Cited = {86},
        Title = {The Viscosity Of SPC And SPC/E Water At 277 K And 300 K},
        Volume = {215},
        Year = {1993},
        Bdsk-Url-1 = {http://ws.isiknowledge.com/cps/openurl/service?url_ver=Z39.88-2004&rft_id=info:ut/A1993MJ86200008}}

@article{Vega05,
        Abstract = {The melting temperature of ice I-h for several commonly used models of water (SPC, SPC/E,TIP3P,TIP4P, TIP4P/Ew, and TIP5P) is obtained from computer simulations at p = 1 bar. Since the melting temperature of ice I-h for,the TIP4P model is now known [E. Sank, C. Vega, J. L. F. Abascal, and L. G. MacDowell, Phys. Rev. Lett. 92, 255701 (2004)], it is possible to use the Gibbs-Duhem methodology [D. Kofke, J. Chem. Phys. 98, 4149 (1993)] to evaluate the melting temperature of ice Ih for other potential models of water. We have found that the. melting temperatures of ice I-h for SPC, SPC/E, TIP3P, TIP4P, TIP4P/Ew, and TIP5P models are T = 190 K, 215 K, 146 K, 232 K, 245 K, and 274 K, respectively. The relative stability of ice I-h with respect to ice II for these models has also been considered. It turns out that for SPC, SPC/E, TIP3P, and TIP5P the stable phase at the normal melting point is ice II (so that ice I-h is not a thermodynamically stable phase for these models). For TIP4P and TIP4P/Ew, ice I-h is the stable solid phase at the standard melting point. The location of the negative charge along the H-O-H bisector appears as, a critical factor in the determination. of the relative stability between the I-h and II ice forms. The methodology proposed in this paper can be used to investigate the effect upon a coexistence line due to a change in the potential parameters. (c) 2005 American Institute of Physics.},
        Author = {Vega, C and Sanz, E and Abascal, JLF},
        Date-Added = {2013-07-15 14:17:13 +0000},
        Date-Modified = {2013-07-15 14:17:54 +0000},
        Doi = {DOI 10.1063/1.1862245},
        Isi = {000228389900040},
        Isi-Recid = {143815014},
        Isi-Ref-Recids = {134195574 91583314 91583312 90567268 66035169 123848921 129810973 105731358 93798184 131032836 18258006 104862525 64190493 89139012 9332 98863654 108711246 103930945 1591976 116538585 127373296 132533711 107591314 96998352 114177221 132443109 122248679 17363414 107233322 126224439 85508305 119545563 99223832 53623312 114816207 119061040 126460820 132115932 119330588 133524658 83479328 99054517 126109849 62567697 129373341 134561382 62675715 93735705 127669538 49588888 121616485 16367836 89714767 83353172 82726391 110237740 136768662 114842631 85567812 124139685 127089287 120154842 134886714 103580325 114539996 126039077 123051902 123707803 137149967 111114378 114905670 122632467 134982986 96500003 28679925 123961475 142459724 137425809 54792097 107792000 52935786 87499121 120349987 44796638 129124611 134674021 102902147 129212964 95045615 63271542 44563480 133924696 27657 132128966 47201061 81576062 137149945 130052330 20376289 129572144 133746424 135391335 135415561 93934417 116314748 96426592 121987762 24558720 131275655 166699306 134210825 88096233 97585762 143815016 15543199 127395508 62124738 79144309 106471258 107953357 108179839 128945738 55035325 127669529 137044905},
        Iso-Source-Abbreviation = {J Chem Phys},
        Journal = {Journal of Chemical Physics},
        Pages = {114507},
        Times-Cited = {169},
        Title = {The melting temperature of the most common models of water},
        Volume = {122},
        Year = {2005},
        Bdsk-Url-1 = {http://ws.isiknowledge.com/cps/openurl/service?url_ver=Z39.88-2004&rft_id=info:ut/000228389900040}}

@article{Kumar09,
        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 tau(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 tau(Q) can be extracted from S-Q by using an analog of the Adam-Gibbs relation.},
        Author = {Kumar, Pradeep and Buldyrev, Sergey V. and Stanley, H. Eugene},
        Date-Added = {2013-07-15 14:17:13 +0000},
        Date-Modified = {2013-07-15 14:17:49 +0000},
        Doi = {DOI 10.1073/pnas.0911094106},
        Isi = {000273178700019},
        Isi-Recid = {185777905},
        Isi-Ref-Recids = {10638354 9332 104051473 99788656 17363414 118178437 153950186 127224322 4521622 95287790 177073296 128580442 109489977 136886649 161610833 156635904 153017587 152149442 88224668 97321331 144712487 146306597 114905670 149219870 158806471 151746204 152844313 144638349 81576062 177119 124909904 131850969 112319693 74556881 111588032 60052831 49630702 103587189 115907069 147542612 124577014 146494558 174764170 159508274 111049078},
        Iso-Source-Abbreviation = {P Natl Acad Sci Usa},
        Journal = {Proceedings of the National Academy of Sciences of the United States of America},
        Keywords = {specific heat of water; orientational entropy of tetrahedral liquids; anomalies of liquid water; Widom line},
        Pages = {22130--22134},
        Times-Cited = {31},
        Title = {A tetrahedral entropy for water},
        Volume = {106},
        Year = {2009},
        Bdsk-Url-1 = {http://ws.isiknowledge.com/cps/openurl/service?url_ver=Z39.88-2004&rft_id=info:ut/000273178700019}}

@article{Gonzalez10,
        Abstract = {In this work, the shear viscosity at ambient conditions of several water models (SPC/E, TIP4P, TIP5P, and TIP4P/2005) is evaluated using the Green-Kubo formalism. The performance of TIP4P/2005 is excellent, that of SPC/E and TIP5P is more or less acceptable, whereas TIP4P and especially TIP3P give a poor agreement with experiment. Further calculations have been carried out for TIP4P/2005 to provide a wider assessment of its performance. In accordance with experimental data, TIP4P/2005 predicts a minimum in the shear viscosity for the 273 K isotherm, a shift in the minimum toward lower pressures at 298 K, and its disappearance at 373 K.},
        Author = {Angel~Gonzalez, Miguel and Abascal, Jose L. F.},
        Date-Added = {2013-07-15 14:17:13 +0000},
        Date-Modified = {2013-07-15 14:17:41 +0000},
        Doi = {DOI 10.1063/1.3330544},
        Isi = {000275245400034},
        Isi-Recid = {187176713},
        Isi-Ref-Recids = {147992984 144928693 107983822 98662058 64190493 10704022 185729257 93573488 126460820 118580015 135471372 122778971 54857943 49588888 114905670 52514734 180726422 135415561 147081994 216049301 175400695 187176714 131438463 148252911 151356430},
        Iso-Source-Abbreviation = {J Chem Phys},
        Journal = {Journal of Chemical Physics},
        Keywords = {shear strength; viscosity},
        Pages = {096101},
        Times-Cited = {39},
        Title = {The shear viscosity of rigid water models},
        Volume = {132},
        Year = {2010},
        Bdsk-Url-1 = {http://ws.isiknowledge.com/cps/openurl/service?url_ver=Z39.88-2004&rft_id=info:ut/000275245400034}}

@article{Kuang10,
        Abstract = {We present a new method for introducing stable nonequilibrium velocity and temperature gradients in molecular dynamics simulations of heterogeneous systems. This method extends earlier reverse nonequilibrium molecular dynamics (RNEMD) methods which use momentum exchange swapping moves. The standard swapping moves can create nonthermal velocity distributions and are difficult to use for interfacial calculations. By using nonisotropic velocity scaling (NIVS) on the molecules in specific regions of a system, it is possible to impose momentum or thermal flux between regions of a simulation while conserving the linear momentum and total energy of the system. To test the method, we have computed the thermal conductivity of model liquid and solid systems as well as the interfacial thermal conductivity of a metal-water interface. We find that the NIVS-RNEMD improves the problematic velocity distributions that develop in other RNEMD methods. (C) 2010 American Institute of Physics. [doi:10.1063/1.3499947]},
        Author = {Kuang, Shenyu and Gezelter, J. Daniel},
        Date-Added = {2013-07-15 14:17:13 +0000},
        Date-Modified = {2013-07-15 14:17:31 +0000},
        Doi = {DOI 10.1063/1.3499947},
        Isi = {000283753600002},
        Isi-Recid = {193016794},
        Isi-Ref-Recids = {60145802 144493351 117276201 115646662 123505188 127776876 130292830 85727532 119238135 150775186 59492217 125039697 193016795 175378314 85968509 172836401 122778971 54857943 86405859 172632609 156107458 159097542 142688207 82674909 100685406 99953572 110174777 171920521 130851765 180726558 137551818 109033408 79855786 78429093 145194994 126857514 201073594 71842426 69663514 185905461 119238036 160903603 137423992 156192449 156192449 66976670 108571354 144824430 127920256 109783788 145710667 179637533},
        Iso-Source-Abbreviation = {J Chem Phys},
        Journal = {Journal of Chemical Physics},
        Pages = {164101},
        Times-Cited = {5},
        Title = {A gentler approach to RNEMD: Nonisotropic velocity scaling for computing thermal conductivity and shear viscosity},
        Volume = {133},
        Year = {2010},
        Bdsk-Url-1 = {http://ws.isiknowledge.com/cps/openurl/service?url_ver=Z39.88-2004&rft_id=info:ut/000283753600002}}

@article{Davidchack12,
        Abstract = {We employ the cleaving approach to calculate directly the ice I-h-water interfacial free energy for the simple models of water, TIP4P, TIP4P-Ew, and TIP5P-E, with full electrostatic interactions evaluated via the Ewald sums. The results are in good agreement with experimental values, but lower than previously obtained for TIP4P-Ew and TIP5P-E by indirect methods. We calculate the interfacial free energies for basal, prism, and {11 (2) over bar0} interfaces and find that the anisotropy of the TIP5P-E model is different from that of the TIP4P models. The effect of including full electrostatic interactions is determined to be smaller than 10\% compared to the water models with damped Coulomb interactions, which indicates that the value of the ice-water interfacial free energy is determined predominantly by the short-range packing interaction between water molecules. We also observe a strong linear correlation between the interfacial free energy and the melting temperature of different water models.},
        Author = {Davidchack, Ruslan L. and Handal, Richard and Anwar, Jamshed and Brukhno, Andrey V.},
        Date-Added = {2013-07-15 14:17:13 +0000},
        Date-Modified = {2013-07-15 14:17:26 +0000},
        Doi = {DOI 10.1021/ct300193e},
        Isi = {000306245900024},
        Isi-Recid = {208388117},
        Isi-Ref-Recids = {187860339 163037523 30258762 59122818 107591314 160568999 114301418 143308388 129124685 117700801 152116977 181806030 193992133 193468092 112642832 148502593 149736305 124783738 160617589 31224257 134561382 131847477 126403151 120287471 99972990 102943963 49588888 121052508 191509347 144164070 124629108 124719316 152495112 133746424 143917359 131575379 77424 143815014 157207329 109783788 63643351 126854662},
        Iso-Source-Abbreviation = {J Chem Theory Comput},
        Journal = {Journal of Chemical Theory and Computation},
        Pages = {2383--2390},
        Times-Cited = {2},
        Title = {Ice I-h-Water Interfacial Free Energy of Simple Water Models with Full Electrostatic Interactions},
        Volume = {8},
        Year = {2012},
        Bdsk-Url-1 = {http://ws.isiknowledge.com/cps/openurl/service?url_ver=Z39.88-2004&rft_id=info:ut/000306245900024}}

@article{Kuang12,
        Abstract = {We present a new method for introducing stable non-equilibrium velocity and temperature gradients in molecular dynamics simulations of heterogeneous and interfacial systems. This method conserves both the linear momentum and total energy of the system and improves previous reverse non-equilibrium molecular dynamics (RNEMD) methods while retaining equilibrium thermal velocity distributions in each region of the system. The new method avoids the thermal anisotropy produced by previous methods by using isotropic velocity scaling and shearing (VSS) on all of the molecules in specific regions. To test the method, we have computed the thermal conductivity and shear viscosity of model liquid systems as well as the interfacial friction coefficients of a series of solid-liquid interfaces. The method's ability to combine the thermal and momentum gradients allows us to obtain shear viscosity data for a range of temperatures from a single trajectory.},
        Author = {Kuang, Shenyu and Gezelter, J. Daniel},
        Date-Added = {2013-07-15 14:17:13 +0000},
        Date-Modified = {2013-07-15 14:17:21 +0000},
        Doi = {DOI 10.1080/00268976.2012.680512},
        Isi = {000304474700017},
        Isi-Recid = {207356256},
        Isi-Ref-Recids = {110370498 130473521 117276201 127373296 119238135 193016795 187176713 136683067 54857943 202765993 193016794 104794914 201117768 142688207 82674909 110174777 99953572 147527548 109033408 180034229 71842426 185905461 108571354 116361573},
        Iso-Source-Abbreviation = {Mol Phys},
        Journal = {Molecular Physics},
        Keywords = {non-equilibrium molecular dynamics; shear viscosity; thermal conductivity; interfacial friction},
        Pages = {691--701},
        Times-Cited = {1},
        Title = {Velocity shearing and scaling RNEMD: a minimally perturbing method for simulating temperature and momentum gradients},
        Volume = {110},
        Year = {2012},
        Bdsk-Url-1 = {http://ws.isiknowledge.com/cps/openurl/service?url_ver=Z39.88-2004&rft_id=info:ut/000304474700017}}

@article{Rick01,
        Abstract = {The temperature dependence of the thermodynamic and dynamical properties of liquid water using the polarizable fluctuating charge (FQ) model is presented. The properties of ice Ih, both for a perfect lattice with no thermal disorder and at a temperature of 273 K, are also presented. In contrast to nonpolarizable models, the FQ model has a density maximum of water near 277 K. For ice, the model has a dipole moment of the perfect lattice of 3.05 Debye, in good agreement with a recent induction model calculation. The simulations at 273 K and the correct density find that thermal motion decreases the average dipole moment to 2.96 D. The liquid state dipole moment is less than the ice value and decreases with temperature. (C) 2001 American Institute of Physics.},
        Author = {Rick, SW},
        Date-Added = {2013-07-15 14:14:08 +0000},
        Date-Modified = {2013-07-15 14:14:36 +0000},
        Isi = {000166676100041},
        Isi-Recid = {118462187},
        Isi-Ref-Recids = {118462188 70908788 64516210 69565249 39595345 107232886 102371480 94352012 93500692 89572560 102941149 108382186 38654766 106839415 113615661 111852075 86802056 86916201 113987375 82850203 91583321 110347790 103474607 91106424 47646883 114177221 114177222 98054958 60552908 72467548 12009509 80640913 110444731 8633 48634865 23852369 17363414 110926689 101487227 71606631 64171016 113802558 64190493 76796588 83479328 102749553 99054517 54857943 108514535 112835474 29516736 49588888 105854171 44382883 67596211 26404702 28829485 106279377 113305936 78744372 50985057 118462189 85567812 104396709 56869685 58293133 114905670 88334077 101588438 54696700 59809294 72549531 52514734 114458897 71142358 41081337 95713980 81576062 63446523 20727057 75662819 118462191 81459902 113987374 164861515 94400839 103109999 88708449 65396286 99724627 106786 111588032 90679939 110926839 29631975 77596800 67710407 75383223 109902523 110347913 35241813 24558720 110427458 96729422 97431933 112390728 81145816 112058299 18027087 108179839 85929719 113122308 91068800 24051482 68454529 69726071 102973441 99054521 108483229 112409207 76794849},
        Iso-Source-Abbreviation = {J Chem Phys},
        Journal = {Journal of Chemical Physics},
        Pages = {2276--2283},
        Times-Cited = {137},
        Title = {Simulations of ice and liquid water over a range of temperatures using the fluctuating charge model},
        Volume = {114},
        Year = {2001},
        Bdsk-Url-1 = {http://ws.isiknowledge.com/cps/openurl/service?url_ver=Z39.88-2004&rft_id=info:ut/000166676100041}}

@article{Arbuckle02,
        Abstract = {The effects of including the Ewald sum on several key system properties for the extended simple point charge (SPC/E) model of water, in the temperature range of 140-300 K have been investigated using molecular dynamics simulations. The original SPC/E parameters are used without alteration since this study is intended to determine whether the Ewald sum affects the model sufficiently to warrant reparameterization. Overall comparison to experiment has been improved for the liquid phase as evidenced by several factors. The effect of temperature on the self-diffusivity coefficient has improved in the range from 300 to 200 K. There is a shift in the temperature at which the density maximum occurs (260 K from 255 K in previous simulations of SPC/E water without the Ewald) and the value of rho(max) has decreased to 1.0003 g/ml (versus 0.99997 g/ml for experiment at 277 K) from 1.0082 g/ml for the SPC/E model. However, the shape of the rho(T) profile is worse than without the Ewald sum in comparison to experiment, but is qualitatively similar to Monte Carlo data from Harrington for SPC/E modeled water including a reaction field method. For the solid, while the rho(T) profile is unchanged, values are worse than without an Ewald sum in comparison to experiment (approximate to3\% higher than experiment without the Ewald and approximate to5\% with the Ewald). Calculation of free energies of various low pressure ices and liquid water using thermodynamic integration has produced the major finding, the determination of a melting point for low pressure ices. The melting points of proton-disordered ices I-h and I-c were found to be 279+/-5 K and 291+/-5 K, respectively. Melting points of their proton-ordered counterparts are 284+/-5 K (I-h) and 281+/-5 K (I-c) (C) 2002 American Institute of Physics.},
        Author = {Arbuckle, BW and Clancy, P},
        Date-Added = {2013-07-15 14:14:08 +0000},
        Date-Modified = {2013-07-15 14:14:31 +0000},
        Doi = {DOI 10.1063/1.1451245},
        Isi = {000174363700042},
        Isi-Recid = {123848921},
        Isi-Ref-Recids = {107505859 89572560 123848922 93500692 93798184 53816621 46699855 64190493 103930945 50716726 110142438 110142439 123848924 109924507 94412437 41402930 41402923 123848925 99223832 95287790 81703209 67740103 123848926 104786881 47171643 49588888 112389112 38197217 123848927 123848928 98730993 42348670 94400826 106471258 108179839},
        Iso-Source-Abbreviation = {J Chem Phys},
        Journal = {Journal of Chemical Physics},
        Pages = {5090--5098},
        Times-Cited = {33},
        Title = {Effects of the Ewald sum on the free energy of the extended simple point charge model for water},
        Volume = {116},
        Year = {2002},
        Bdsk-Url-1 = {http://ws.isiknowledge.com/cps/openurl/service?url_ver=Z39.88-2004&rft_id=info:ut/000174363700042}}

@article{Gay02,
        Abstract = {Ice 1h is studied by molecular-dynamics simulations using the SPC/E model of water. The simulations were carried out in the constant stress, constant temperature ensemble, over a range of temperature and external pressure. By heating the system at 10 K intervals every 100 ps, we establish an upper bound for the stability of the ice 1h structure at 1 atmosphere to be below 260 K for the SPC/E model. The shape of the crystal lattice does not change significantly from the ideal hexagonal structure of ice 1h, even close to the melting transition. This is significant for future investigations of the ice-water interface using molecular simulations. (C) 2002 American Institute of Physics.},
        Author = {Gay, SC and Smith, EJ and Haymet, ADJ},
        Date-Added = {2013-07-15 14:14:08 +0000},
        Date-Modified = {2013-07-15 14:14:26 +0000},
        Doi = {DOI 10.1063/1.1471556},
        Isi = {000175431400023},
        Isi-Recid = {124629179},
        Isi-Ref-Recids = {109489515 89572560 93798184 119000647 85125705 64190493 84632592 63690138 50486315 124629180 107591314 124629181 113612805 120919704 90768399 17363414 124629182 114816207 107417881 115470177 36329911 66779048 118656298 67596211 72303090 63344139 26404702 67018519 88224668 106291017 81565627 117673659 88334077 54442702 66335626 113748079 81564331 41081337 112389112 99574739 21885040 54096595 118462187 50486174 88096233 119228358 74962534 108179839 118772087 76780484},
        Iso-Source-Abbreviation = {J Chem Phys},
        Journal = {Journal of Chemical Physics},
        Pages = {8876--8880},
        Times-Cited = {48},
        Title = {Dynamics of melting and stability of ice 1h: Molecular-dynamics simulations of the SPC/E model of water},
        Volume = {116},
        Year = {2002},
        Bdsk-Url-1 = {http://ws.isiknowledge.com/cps/openurl/service?url_ver=Z39.88-2004&rft_id=info:ut/000175431400023}}

@article{Hayward02,
        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 de ne 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.},
        Author = {Hayward, JA and Haymet, ADJ},
        Date-Added = {2013-07-15 14:14:08 +0000},
        Date-Modified = {2013-07-15 14:14:21 +0000},
        Doi = {DOI 10.1039/b202039d},
        Isi = {000176907400025},
        Isi-Recid = {125711596},
        Isi-Ref-Recids = {90567268 64516210 118656299 85125705 125711597 90420823 125711598 111838147 42278314 52531757 106129975 99054517 118656300 118656298 86199315 105999401 72303090 67596211 63344139 70197535 81972785 82674909 91707451 98684857 113748079 101652264 51117777 89967242 33622180 96245693},
        Iso-Source-Abbreviation = {Phys Chem Chem Phys},
        Journal = {Physical Chemistry Chemical Physics},
        Pages = {3712--3719},
        Times-Cited = {18},
        Title = {The ice/water interface: orientational order parameters for the basal, prism, ${20\overline{2}1}$, and ${2\overline{11}0}$ interfaces of ice Ih},
        Volume = {4},
        Year = {2002},
        Bdsk-Url-1 = {http://ws.isiknowledge.com/cps/openurl/service?url_ver=Z39.88-2004&rft_id=info:ut/000176907400025}}

@article{Hess02,
        Abstract = {Several methods are available for calculating shear viscosities of liquids from molecular dynamics simulations. There are equilibrium methods based on pressure or momentum fluctuations and several nonequilibrium methods. For the nonequilibrium method using a periodic shear flow, all relevant quantities, including the accuracy, can be estimated before performing the simulation. We compared the applicability, accuracy and efficiency of this method with two equilibrium methods and another nonequilibrium method, using simulations of a Lennard-Jones fluid and the SPC and SPC/E [(extended) simple point charge] water models. (C) 2002 American Institute of Physics.},
        Author = {Hess, B},
        Date-Added = {2013-07-15 14:14:08 +0000},
        Date-Modified = {2013-07-15 14:14:15 +0000},
        Isi = {000172784700025},
        Isi-Recid = {122778971},
        Isi-Ref-Recids = {67885400 116352406 53816621 87650421 64190493 46699855 81846620 38078798 83735414 94875498 35577593 121603296 80818772 39413583 86224873 105386945 85506488 25533989 62042649 10869868},
        Iso-Source-Abbreviation = {J Chem Phys},
        Journal = {Journal of Chemical Physics},
        Pages = {209--217},
        Times-Cited = {174},
        Title = {Determining the shear viscosity of model liquids from molecular dynamics simulations},
        Volume = {116},
        Year = {2002},
        Bdsk-Url-1 = {http://ws.isiknowledge.com/cps/openurl/service?url_ver=Z39.88-2004&rft_id=info:ut/000172784700025}}

@article{Batista01,
        Abstract = {We present theoretical calculations of the adsorption, diffusion and island formation of water admolecules on the basal plane surface of an ice Ih crystal. These are preliminary calculations based on the simple TIP4P interaction potential, a pail wise additive potential function based on point charges. At low coverage, we find that an admolecule prefers to sit at non-crystallographic sites on the surface (i.e., sites that do not fit into the ice lattice). Since ice Ih is proton disordered, Ilo two sites are exactly the same and there is a wide range of binding energies. For some local environments the binding energy is of the order of, or even larger than, the cohesive energy. The proton disorder also results in a range of activation energies for diffusion. After mapping out a large number of diffusion barriers using the nudged elastic band method, a kinetic Monte-Carlo calculation of the diffusion at 140 K was performed. At early time, the mean squared displacement has anomalous scaling with time as is common for diffusion on random lattices. But, at longer time the scaling is normal and a diffusion coefficient can be obtained. The diffusivity is slightly larger than a recent experimental upper bound given by Brown and George. The energetics and dynamics of the formation of small islands on the ice surface have also been studied. It is found that islands up to and including pentamer are noncrystallographic, but the hexamer is crystallographic. While the formation of a crystallographic hexamer from a non-crystallographic pentamer and a new admolecule involves a complex concerted motion of all the island molecules and a large relaxation of the substrate, the activation energy for the process is estimated to be quite small, smaller than the admolecule diffusion barrier. (C) 2001 Elsevier Science B.V. All rights reserved.},
        Author = {Batista, ER and Jonsson, H},
        Date-Added = {2013-07-15 14:12:06 +0000},
        Date-Modified = {2013-07-15 14:12:43 +0000},
        Isi = {000167388000008},
        Isi-Recid = {119000647},
        Isi-Ref-Recids = {39595345 38654766 119000648 106839415 119000649 101145633 64190493 9332 104506417 97478389 72467548 80640913 56029458 33073076 30909561 35745508 43492346 28440982 106681880 54460711 49588888 89630955 32777991 80834891 8866919 83088941 101145632 91171034 28679925 90288933 27236627 28432539 44974070 33622180 54509234 60808090},
        Iso-Source-Abbreviation = {Comp Mater Sci},
        Journal = {Computational Materials Science},
        Pages = {325--336},
        Times-Cited = {30},
        Title = {Diffusion and Island formation on the ice Ih basal plane surface},
        Volume = {20},
        Year = {2001},
        Bdsk-Url-1 = {http://ws.isiknowledge.com/cps/openurl/service?url_ver=Z39.88-2004&rft_id=info:ut/000167388000008}}

@article{Errington01,
        Abstract = {In contrast to crystalline solids-for which a precise framework exists for describing structure(1)-quantifying structural order in liquids and glasses has proved more difficult because even though such systems possess short-range order, they lack long-range crystalline order. Some progress has been made using model systems of hard spheres(2,3), but it remains difficult to describe accurately liquids such as water, where directional attractions (hydrogen bonds) combine with short-range repulsions to determine the relative orientation of neighbouring molecules as well as their instantaneous separation. This difficulty is particularly relevant when discussing the anomalous kinetic and thermodynamic properties of water, which have long been interpreted qualitatively in terms of underlying structural causes. Here we attempt to gain a quantitative understanding of these structure- property relationships through the study of translational(2,3) and orientational(4) order in a model(5) of water. Using molecular dynamics simulations, we identify a structurally anomalous region-bounded by loci of maximum orientational order (at low densities) and minimum translational order (at high densities)-in which order decreases on compression, and where orientational and translational order are strongly coupled. This region encloses the entire range of temperatures and densities for which the anomalous diffusivity(6-9) and thermal expansion coefficient(10) of water are observed, and enables us to quantify the degree of structural order needed for these anomalies to occur. We also find that these structural, kinetic and thermodynamic anomalies constitute a cascade: they occur consecutively as the degree of order is increased.},
        Author = {Errington, JR and Debenedetti, PG},
        Date-Added = {2013-07-15 14:12:06 +0000},
        Date-Modified = {2013-07-15 14:12:37 +0000},
        Isi = {000166434300040},
        Isi-Recid = {118178437},
        Isi-Ref-Recids = {76446702 45405057 30022945 29741242 31853905 104862525 64190493 104051473 102595929 31170879 16346549 104246499 107792000 76847630 5081980 110348269 81576062 63446523 85495029 115798778 71916895 77830012 112163577 104246500 114301852 29631975 90709987 109792853 113209494 105880137 108793007 114015930 115907069},
        Iso-Source-Abbreviation = {Nature},
        Journal = {Nature},
        Pages = {318--321},
        Times-Cited = {433},
        Title = {Relationship between structural order and the anomalies of liquid water},
        Volume = {409},
        Year = {2001},
        Bdsk-Url-1 = {http://ws.isiknowledge.com/cps/openurl/service?url_ver=Z39.88-2004&rft_id=info:ut/000166434300040}}

@article{Guo01,
        Abstract = {Twenty independent equilibrium molecular dynamics simulations were performed in NVE ensemble to calculate the bulk viscosity of water at a temperature of 303 K and a density of 0.999 g cm(3). The energy of each simulation with a production time of 200 ps was conserved within 1 part in 10(4). By stopping the velocity-scaling procedure at a proper step, the energies of independent simulations were specified precisely. This caused the simulations of different start configurations to sample the same NVE ensemble. The shear viscosity of SPC/E water obtained in the present study was 6.5 +/- 0.4 x 10(4) Pa s, which is in close agreement with a previous calculation in the NVT ensemble (Balasubramanian, S., Mundy, C. J., and Klein, M. L., 1996, J. chem. Phys., 105, 11 190). The bulk viscosity was 15.5 +/- 1.6 x 10(4) Pa s, which is 27\% smaller than the experimental value. Thus, like its behaviour in predicting the shear viscosity, the SPC/E model also underestimates the bulk viscosity of real water.},
        Author = {Guo, GJ and Zhang, YG},
        Date-Added = {2013-07-15 14:12:06 +0000},
        Date-Modified = {2013-07-15 14:12:32 +0000},
        Isi = {000166816700004},
        Isi-Recid = {118580015},
        Isi-Ref-Recids = {18794442 107983822 64516210 26564374 114549015 98662058 64190493 102556883 14065913 67405151 97321178 27850751 109009854 103497 106832109 83479328 52768729 39460646 19031885 5966195 89035017 107438197 66540736 61601576 64286864 41141868 40102571 84548936 23120502 58613912 1486 3457836 11099972 75053571 76217808 77907654 51692447 118580016 112748603 17273465 84600845 83465380 37628375 111945760 106471727 25165 112417315 116182482 68362794 57042155 30215208 61243238 113913307 86414847 86426513 85506488 86092060 5508740 113531346 106471258 105773702 114478430 10869868},
        Iso-Source-Abbreviation = {Mol Phys},
        Journal = {Molecular Physics},
        Pages = {283--289},
        Times-Cited = {24},
        Title = {Equilibrium molecular dynamics calculation of the bulk viscosity of liquid water},
        Volume = {99},
        Year = {2001},
        Bdsk-Url-1 = {http://ws.isiknowledge.com/cps/openurl/service?url_ver=Z39.88-2004&rft_id=info:ut/000166816700004}}

@article{Hayward01,
        Abstract = {The structure and dynamics of the {0001} (basal), {10(1) over bar0} (prism), {20(2) over bar1}, and {2(11) over bar0} ice Ih/water interfaces have been investigated using molecular dynamics and the flexible CF1 central force model of water. The translational order profile, the average density profile, and the diffusion profile have been calculated for all four interfaces as a function of distance normal to the interface. Dynamical molecular trajectories have been used to explore the loss of translational order from within the crystal region, through the interface, and into the liquid region. The thickness of the interfaces has been determined from each order parameter and compared with results from rigid models of water and experiment. The high index faces have thinner interfacial regions than the basal and prism interfaces. All interfacial regions contain molecules that are neither ice-like nor water-like. (C) 2001 American Institute of Physics.},
        Author = {Hayward, JA and Haymet, ADJ},
        Date-Added = {2013-07-15 14:12:06 +0000},
        Date-Modified = {2013-07-15 14:12:25 +0000},
        Isi = {000166983800039},
        Isi-Recid = {118656298},
        Isi-Ref-Recids = {90567268 64516210 118656299 93798184 96051923 85125705 102540081 9332 63690138 84632592 79519095 50486315 105150030 98777992 106471548 101918901 96243498 93551878 43333133 96243713 107233076 90420823 92961941 94363052 36329911 66779048 78300587 111838147 67596214 42278314 106129975 108928617 52405233 118656300 99054517 86199315 111485357 58179024 49588888 72303090 67596211 63344139 118656301 74877135 96051916 81972785 70197535 106741547 101145632 71132248 64758288 82674909 54442702 66335626 108307585 98684857 91707451 113748079 101652264 51117777 101652412 99574739 21885040 106426256 95992116 95034401 98537723 94411559 33622180 94400826 88096233 95436931 96245693 93905913 93532399 74962534 108179839 108928621 50486404 99808778 96519677 93933473},
        Iso-Source-Abbreviation = {J Chem Phys},
        Journal = {Journal of Chemical Physics},
        Pages = {3713--3726},
        Times-Cited = {52},
        Title = {The ice/water interface: Molecular dynamics simulations of the basal, prism, ${20\overline{2}1}$, and ${2\overline{11}0}$ interfaces of ice Ih},
        Volume = {114},
        Year = {2001},
        Bdsk-Url-1 = {http://ws.isiknowledge.com/cps/openurl/service?url_ver=Z39.88-2004&rft_id=info:ut/000166983800039}}

@article{Beaglehole93,
        Abstract = {Measurements of the ellipticity of the ice water interface are reported for both the basal and prism faces of ice. The sign of the ellipticity indicates anisotropy of the water molecules in the interface region, and the data are consistent with a thickness approximately 1 nm and roughly twice as much anisotropy for the prism as for the basal face.},
        Author = {Beaglehole, D And Wilson, P},
        Date-Added = {2013-07-15 14:09:01 +0000},
        Date-Modified = {2013-07-15 14:09:50 +0000},
        Isi = {A1993MD08900025},
        Isi-Recid = {85125705},
        Isi-Ref-Recids = {81974152 40471209 64355290 50486315 85125706 77805335 62500786 36329911 9688344 67596211 85125707 80556446 85125708 85125709},
        Iso-Source-Abbreviation = {J Phys Chem-Us},
        Journal = {Journal of Physical Chemistry},
        Pages = {11053--11055},
        Times-Cited = {35},
        Title = {Thickness And Anisotropy Of The Ice Water Interface},
        Volume = {97},
        Year = {1993},
        Bdsk-Url-1 = {http://ws.isiknowledge.com/cps/openurl/service?url_ver=Z39.88-2004&rft_id=info:ut/A1993MD08900025}}

@article{Nada95,
        Abstract = {Ice/water interface structures were studied using a molecular dynamics method. The simulations were carried out for both ice (0001)/water and ice {<10(1)over bar 0>}/water interfaces. The results strongly suggest that each interface has a diffuse structure and that the physical properties of the interfacial region differ from each other between the interfaces. The anisotropy in the structures and dynamic properties of ice/water interfaces, that is, the difference in the structures and dynamic properties between the interfaces were observed for the first time in this molecular dynamics simulation.},
        Author = {Nada, H And Furukawa, Y},
        Date-Added = {2013-07-15 14:09:01 +0000},
        Date-Modified = {2013-07-15 14:09:40 +0000},
        Isi = {A1995RC61500038},
        Isi-Recid = {91707451},
        Isi-Ref-Recids = {38115973 52419208 50716728 66779048 91707452 70886121 49588888 67596211 80834891 86426597 39287475 91707453 85495029 60052831 349903 20247866},
        Iso-Source-Abbreviation = {Jpn J Appl Phys 1},
        Journal = {Japanese Journal of Applied Physics Part 1-Regular Papers Short Notes \& Review Papers},
        Keywords = {ANISOTROPY; ICE WATER INTERFACE; MOLECULAR DYNAMICS; DIFFUSE STRUCTURE; DYNAMIC PROPERTY},
        Pages = {583--588},
        Times-Cited = {26},
        Title = {Anisotropic Properties Of Ice/Water Interface - A Molecular-Dynamics Study},
        Volume = {34},
        Year = {1995},
        Bdsk-Url-1 = {http://ws.isiknowledge.com/cps/openurl/service?url_ver=Z39.88-2004&rft_id=info:ut/A1995RC61500038}}

@article{Balasubramanian96,
        Abstract = {The shear viscosity of water at 303.15 K is calculated for the extended simple point charge (SPC/E) model of Berendsen et al. [J. Phys. Chem. 91, 6269 (1987)] using both equilibrium and nonequilibrium molecular dynamics (NEMD) methods. Reciprocal space sums to handle long-range electrostatic forces in a noncubic simulation box under shear are used in conjunction with box dynamics to evaluate the Coulombic interactions. At the state point studied, the shear viscosity of SPC/E water is found to be 6.6+/-0.8x10(-4) Pa s, which is about 18\% less than the experimental value. (C) 1996 American Institute of Physics.},
        Author = {Balasubramanian, S and Mundy, CJ and Klein, ML},
        Date-Added = {2013-07-15 14:09:01 +0000},
        Date-Modified = {2013-07-15 14:09:32 +0000},
        Isi = {A1996VZ37100055},
        Isi-Recid = {98662058},
        Isi-Ref-Recids = {64516210 89221547 50663994 98662056 18258006 46398836 64190493 97393225 90759726 94412437 68112683 94200135 67405151 85727532 57009309 94875498 90618091 83479328 63605776 49588888 88224668 85415861 21555860 96880082 63017599 80640905 95381668 83235089 91909747 89595454 92517660 98662059 90420181 93933456 95862507 51117777 41081337 20376289 96718548 31384453 68040324 85506488 86426513 85508297 21514225 84384745 86092060 82385770 94019165 97175558 98662060 77785586 68454529},
        Iso-Source-Abbreviation = {J Chem Phys},
        Journal = {Journal of Chemical Physics},
        Pages = {11190--11195},
        Times-Cited = {45},
        Title = {Shear viscosity of polar fluids: Molecular dynamics calculations of water},
        Volume = {105},
        Year = {1996},
        Bdsk-Url-1 = {http://ws.isiknowledge.com/cps/openurl/service?url_ver=Z39.88-2004&rft_id=info:ut/A1996VZ37100055}}

@article{Chau98,
        Abstract = {A new order parameter, S, is introduced to test for tetrahedral configurations. It is applied to analyse the results of three simulations: (1) molecular dynamics simulation of ice Ih (hexagonal ice) at 200 K, using the SPC/E water potential; (2) Monte Carlo simulation of aqueous solution of methane, using the OPLS methane potential and the TIP4P water potential; and (3) Monte Carlo simulation of Lennard-Jones spheres. The quasi-tetrahedral configurations of water molecules in different states can be adequately described using S.},
        Author = {Chau, PL and Hardwick, AJ},
        Date-Added = {2013-07-15 14:09:01 +0000},
        Date-Modified = {2013-07-15 14:09:26 +0000},
        Isi = {000072107600018},
        Isi-Recid = {104051473},
        Isi-Ref-Recids = {104051474 5350522 2919283 76847630 49630702 85387809 84363494 87364182 98187991 97861662 99054517 64190493 54857943 82674909 104051475 53726254 49588888 94168180 83520400 90523673 38617538 69388401},
        Iso-Source-Abbreviation = {Mol Phys},
        Journal = {Molecular Physics},
        Pages = {511--518},
        Times-Cited = {130},
        Title = {A new order parameter for tetrahedral configurations},
        Volume = {93},
        Year = {1998},
        Bdsk-Url-1 = {http://ws.isiknowledge.com/cps/openurl/service?url_ver=Z39.88-2004&rft_id=info:ut/000072107600018}}

@article{Balasubramanian99,
        Abstract = {The problem of characterizing a fluid flow near a solid surface is considered. The interface parameters are the friction coefficient and the hydrodynamic location of the interface. A method to obtain quantitatively these parameters from a non equilibrium molecular dynamics (NEMD) simulation is presented. Results for the now of a soft sphere fluid confined between two corrugated surfaces are presented.},
        Author = {Balasubramanian, S and Mundy, CJ},
        Date-Added = {2013-07-15 14:09:01 +0000},
        Date-Modified = {2013-07-15 14:09:20 +0000},
        Isi = {000082447700008},
        Isi-Recid = {111643622},
        Isi-Ref-Recids = {83213670 86979947 39221832 111643623 95381668 97074166 79816788 72771706 99830003 28759804},
        Iso-Source-Abbreviation = {B Mater Sci},
        Journal = {Bulletin of Materials Science},
        Keywords = {non equilibrium molecular dynamics; friction coefficient; confined fluids},
        Pages = {873--876},
        Times-Cited = {0},
        Title = {Calculation of friction coefficient of a solid-liquid interface via a non-equilibrium molecular dynamics simulation},
        Volume = {22},
        Year = {1999},
        Bdsk-Url-1 = {http://ws.isiknowledge.com/cps/openurl/service?url_ver=Z39.88-2004&rft_id=info:ut/000082447700008}}

@article{Nada00,
        Abstract = {Molecular-scale structures of the basal and prismatic faces of an ice crystal are investigated using a molecular dynamics simulation. Simulations are carried out over a temperature range, from 170 to 250 K. The simulation results clearly indicate that structural transitions occur, at least twice, on both faces as the temperature increases to the melting point. The transitions are (1) a transition from a molecularly flat surface to a surface with admolecules, and (2) a transition from a surface with admolecules to a melted surface (i.e. surface melting). The temperatures of these structural transitions, however, are completely different in the case of basal and prismatic faces, These anisotropic structural transitions are explained by the difference between the energetic states of surfaces and between the molecular arrangements of these faces. Moreover, the anisotropy in surface melting between the faces, which agrees with the experimental results, is obtained. The anisotropic surface melting is discussed on the basis of the interface structures between the surface-melted layer and the underlying ice. (C) 2000 Elsevier Science B.V. All rights reserved.},
        Author = {Nada, H and Furukawa, Y},
        Date-Added = {2013-07-15 14:09:01 +0000},
        Date-Modified = {2013-07-15 14:09:13 +0000},
        Isi = {000085200800009},
        Isi-Recid = {113748079},
        Isi-Ref-Recids = {98617179 40802813 69435916 53816656 91717548 107233076 97630432 90768399 75423990 77805335 83173877 7105481 95974699 15783672 113748080 101652265 62500786 94925593 80409037 28440982 96608746 13915543 49588888 31495711 67596211 80834891 44752352 87252372 65182058 90768403 102885791 91707451 98684857 101652264 88096233 64896328 87252378 67155379 113748082 108179839 50486404 109405906 63632738},
        Iso-Source-Abbreviation = {Surf Sci},
        Journal = {Surface Science},
        Keywords = {low index single crystal surfaces; molecular dynamics; surface energy; surface melting; surface relaxation and reconstruction; surface structure, morphology, roughness, and topography; water},
        Pages = {1--16},
        Times-Cited = {28},
        Title = {Anisotropy in structural transitions between basal and prismatic faces of ice studied by molecular dynamics simulation},
        Volume = {446},
        Year = {2000},
        Bdsk-Url-1 = {http://ws.isiknowledge.com/cps/openurl/service?url_ver=Z39.88-2004&rft_id=info:ut/000085200800009}}

@article{Weber83,
        Author = {Weber, Ta And Stillinger, Fh},
        Date-Added = {2013-07-15 14:05:22 +0000},
        Date-Modified = {2013-07-15 14:05:29 +0000},
        Isi = {A1983RM39800058},
        Isi-Recid = {50486404},
        Isi-Ref-Recids = {27850742 32391149 33030515 37155509 39711224 44796638 41081337 24022712 50486496 21885040 42627145 24558720 33066374},
        Iso-Source-Abbreviation = {J Phys Chem-Us},
        Journal = {Journal of Physical Chemistry},
        Pages = {4277--4281},
        Times-Cited = {41},
        Title = {Molecular-Dynamics Study Of Ice Crystallite Melting},
        Volume = {87},
        Year = {1983},
        Bdsk-Url-1 = {http://ws.isiknowledge.com/cps/openurl/service?url_ver=Z39.88-2004&rft_id=info:ut/A1983RM39800058}}

@article{Berendsen87,
        Author = {Berendsen, HJC And Grigera, JR And Straatsma, TP},
        Date-Added = {2013-07-15 14:05:22 +0000},
        Date-Modified = {2013-07-15 14:05:36 +0000},
        Isi = {A1987K994100038},
        Isi-Recid = {64190493},
        Isi-Ref-Recids = {46699855 53816621 64190494 64190495 64190496 17363414 58106717 41982110 47171643 49588888 28679925 29646846 20258157 37687105 59809295 20376289 31384453 28310081 21514225 24558720 38601505 36643244},
        Iso-Source-Abbreviation = {J Phys Chem-Us},
        Journal = {Journal of Physical Chemistry},
        Pages = {6269--6271},
        Times-Cited = {4374},
        Title = {The Missing Term In Effective Pair Potentials},
        Volume = {91},
        Year = {1987},
        Bdsk-Url-1 = {http://ws.isiknowledge.com/cps/openurl/service?url_ver=Z39.88-2004&rft_id=info:ut/A1987K994100038}}

@article{Karim87,
        Author = {Karim, OA And Haymet, ADJ},
        Date-Added = {2013-07-15 14:05:22 +0000},
        Date-Modified = {2013-07-15 14:05:41 +0000},
        Isi = {A1987J659600008},
        Isi-Recid = {63344139},
        Isi-Ref-Recids = {18007842 18007841 61530201 50716726 63344140 53816656 61731942 42278314 49588888 58179024 63344141 63344142 41538962 52252887 60717587 46234831 31384453 63344143 60052831 58207276 13189958 59122869 63344144},
        Iso-Source-Abbreviation = {Chem Phys Lett},
        Journal = {Chemical Physics Letters},
        Pages = {531--534},
        Times-Cited = {49},
        Title = {The Ice Water Interface},
        Volume = {138},
        Year = {1987},
        Bdsk-Url-1 = {http://ws.isiknowledge.com/cps/openurl/service?url_ver=Z39.88-2004&rft_id=info:ut/A1987J659600008}}

@article{Karim88,
        Author = {Karim, OA And Haymet, ADJ},
        Date-Added = {2013-07-15 14:05:22 +0000},
        Date-Modified = {2013-07-15 14:05:46 +0000},
        Isi = {A1988R143800036},
        Isi-Recid = {67596211},
        Isi-Ref-Recids = {18007842 18007841 61530201 51713944 40802813 47294023 50716726 59122812 59122816 59122818 64355290 50486315 67596212 51512854 62649649 48848304 50486505 56944746 66914273 36329911 67596213 67596214 42278314 58221882 49588888 59134002 58179024 63344139 61025416 67596215 41538962 52252887 49211266 65182058 67596216 44796638 20258157 46234831 54311916 64228600 31384453 57111734 62255577 51006849 60052831 58207276 64205040 13189958 67596217 67596218 62410004 56191086},
        Iso-Source-Abbreviation = {J Chem Phys},
        Journal = {Journal of Chemical Physics},
        Pages = {6889--6896},
        Times-Cited = {154},
        Title = {The Ice Water Interface - A Molecular-Dynamics Simulation Study},
        Volume = {89},
        Year = {1988},
        Bdsk-Url-1 = {http://ws.isiknowledge.com/cps/openurl/service?url_ver=Z39.88-2004&rft_id=info:ut/A1988R143800036}}

@article{Karim90,
        Author = {Karim, OA And Kay, PA And Haymet, ADJ},
        Date-Added = {2013-07-15 14:05:22 +0000},
        Date-Modified = {2013-07-15 14:05:50 +0000},
        Isi = {A1990DC48300078},
        Isi-Recid = {72303090},
        Isi-Ref-Recids = {46699855 49588888 58179024 63344139 67596211},
        Iso-Source-Abbreviation = {J Chem Phys},
        Journal = {Journal of Chemical Physics},
        Pages = {4634--4635},
        Times-Cited = {55},
        Title = {The Ice Water Interface - A Molecular-Dynamics Simulation Using The Simple Point-Charge Model},
        Type = {Note},
        Volume = {92},
        Year = {1990},
        Bdsk-Url-1 = {http://ws.isiknowledge.com/cps/openurl/service?url_ver=Z39.88-2004&rft_id=info:ut/A1990DC48300078}}

@article{Peterson57,
        Author = {Peterson, Sw And Levy, Ha},
        Date-Added = {2013-07-15 14:00:10 +0000},
        Date-Modified = {2013-07-15 14:00:22 +0000},
        Isi = {A1957WN10400016},
        Isi-Recid = {4461317},
        Isi-Ref-Recids = {1341178 111693 151743 3396203 259843 4461318 3840258 2349041 916839 151753 3524955 148405 27657 558333 357347 3872116 175324 822605 851481 2349043 3524952 1452908 4461319 3597759 616789},
        Iso-Source-Abbreviation = {Acta Crystallogr},
        Journal = {Acta Crystallographica},
        Pages = {70--76},
        Times-Cited = {569},
        Title = {A SINGLE-CRYSTAL NEUTRON DIFFRACTION STUDY OF HEAVY ICE},
        Volume = {10},
        Year = {1957},
        Bdsk-Url-1 = {http://ws.isiknowledge.com/cps/openurl/service?url_ver=Z39.88-2004&rft_id=info:ut/A1957WN10400016}}

@article{Barnaal67,
        Author = {Barnaal, DE And Lowe, IJ},
        Date-Added = {2013-07-15 14:00:10 +0000},
        Date-Modified = {2013-07-15 14:00:31 +0000},
        Isi = {A19679676800038},
        Isi-Recid = {13808293},
        Isi-Ref-Recids = {6259957 8875322 11957991 13808294 11049567 5947878 7025271 4803074 7862653 9702183 13808295 6171350 9701058 12096047 4298291 8084296 8892718 4967315 27657 9702181 4461317 6170489 6806 5081956},
        Iso-Source-Abbreviation = {J Chem Phys},
        Journal = {Journal of Chemical Physics},
        Pages = {4800--\&},
        Times-Cited = {46},
        Title = {Experimental Free-Induction-Decay Shapes And Theoretical Second Moments For Hydrogen In Hexagonal Ice},
        Volume = {46},
        Year = {1967},
        Bdsk-Url-1 = {http://ws.isiknowledge.com/cps/openurl/service?url_ver=Z39.88-2004&rft_id=info:ut/A19679676800038}}

@article{Santry72,
        Author = {Santry, Dp},
        Date-Added = {2013-07-15 14:00:10 +0000},
        Date-Modified = {2013-07-15 14:00:48 +0000},
        Isi = {A1972O099400005},
        Isi-Recid = {22008162},
        Isi-Ref-Recids = {20439514 20948843 13808293 22008163 13917042 17363414 22008164 18212094 18212090 22008165 4987382 15185066 18212250 19705528 4461317 22008166 12095959 15258176 13731448},
        Iso-Source-Abbreviation = {J Am Chem Soc},
        Journal = {Journal of the American Chemical Society},
        Pages = {8311--\&},
        Times-Cited = {17},
        Title = {Molecular-Orbital Studies On Hexagonal Ice},
        Volume = {94},
        Year = {1972},
        Bdsk-Url-1 = {http://ws.isiknowledge.com/cps/openurl/service?url_ver=Z39.88-2004&rft_id=info:ut/A1972O099400005}}

@article{Cota77,
        Author = {COTA, E and HOOVER, WG},
        Date-Added = {2013-07-15 14:00:10 +0000},
        Date-Modified = {2013-07-15 14:01:00 +0000},
        Isi = {A1977EA83900062},
        Isi-Recid = {32859739},
        Isi-Ref-Recids = {29679764 12009509 67397 12403965 27657 21885040 32859740 21287465 21287466},
        Iso-Source-Abbreviation = {J Chem Phys},
        Journal = {Journal of Chemical Physics},
        Pages = {3839--3840},
        Times-Cited = {23},
        Title = {COMPUTER-SIMULATION OF HEXAGONAL ICE},
        Type = {Note},
        Volume = {67},
        Year = {1977},
        Bdsk-Url-1 = {http://ws.isiknowledge.com/cps/openurl/service?url_ver=Z39.88-2004&rft_id=info:ut/A1977EA83900062}}

@article{Townsend83,
        Author = {Townsend, M And Rice, Sa And Morse, Md},
        Date-Added = {2013-07-15 14:00:10 +0000},
        Date-Modified = {2013-07-15 14:01:08 +0000},
        Isi = {A1983RD54600061},
        Isi-Recid = {49951433},
        Isi-Ref-Recids = {36291789 46354767 32411218 39595261 20202772 27073426 16367836 19694937 22577126 28679925 43053085 44796638 27492503 24558720 33622180 39711641 28799722},
        Iso-Source-Abbreviation = {J Chem Phys},
        Journal = {Journal of Chemical Physics},
        Pages = {2496--2498},
        Times-Cited = {28},
        Title = {A Test Of An Effective Pair Potential For Liquid Water},
        Type = {Letter},
        Volume = {79},
        Year = {1983},
        Bdsk-Url-1 = {http://ws.isiknowledge.com/cps/openurl/service?url_ver=Z39.88-2004&rft_id=info:ut/A1983RD54600061}}

@article{Campo10,
        Author = {M. G. Campo},
        Date-Added = {2013-01-25 21:48:02 +0000},
        Date-Modified = {2013-01-25 21:48:44 +0000},
        Journal = {Papers in Physics},
        Pages = {020001},
        Title = {Structural and dynamic properties of SPC/E water},
        Volume = {2},
        Year = {2010}}
Revision:	3918
Committed:	Mon Jul 15 15:07:36 2013 UTC (12 years ago) by gezelter
File size:	62117 byte(s)
Log Message:	Added an RNEMD section, updated bib file