Many-Body Interactions in Ice

Pham, C. Huy; Reddy, Sandeep K.; Chen, Karl; Knight, Chris; Paesani, Francesco

doi:10.1021/acs.jctc.6b01248

Title: Many-Body Interactions in Ice

Journal Article · Tue Feb 28 00:00:00 EST 2017 · Journal of Chemical Theory and Computation

DOI:https://doi.org/10.1021/acs.jctc.6b01248· OSTI ID:1373735

Pham, C. Huy ^[1]; Reddy, Sandeep K. ^[1]; Chen, Karl ^[1];

^[2];

^[1]

Univ. of California - San Diego, La Jolla, CA (United States)
Argonne National Lab. (ANL), Argonne, IL (United States)

Many-body effects in ice are investigated through a systematic analysis of the lattice energies of several proton ordered and disordered phases, which are calculated with different flexible water models, ranging from pairwise additive (q-TIP4P/F) to polarizable (TTM3-F and AMOE-BA BA) and explicit many-body (MB-pol) potential energy functions. Comparisons with available experimental and diffusion Monte Carlo data emphasize the importance of an accurate description of the individual terms of the many-body expansion of the interaction energy between water molecules for the correct prediction of the energy ordering of the ice phases. Further analysis of the MB-pol results, in terms of fundamental energy contributions, demonstrates that the differences in lattice energies between different ice phases are sensitively dependent on the subtle balance between short-range two-body and three-body interactions, many-body induction, and dispersion energy. Here, by correctly reproducing many-body effects at both short range and long range, it is found that MB-pol accurately predicts the energetics of different ice phases, which provides further support for the accuracy of MB-pol in representing the properties of water from the gas to the condensed phase.

View Accepted Manuscript (DOE)

Cite

Export

Save

Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States)

Sponsoring Organization:: National Science Foundation (NSF); Argonne National Laboratory, Argonne Leadership Computing Facility

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 1373735

Journal Information:: Journal of Chemical Theory and Computation, Vol. 13, Issue 4; ISSN 1549-9618

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 54 works

Citation information provided by
Web of Science

References (67)

The formation of cubic ice under conditions relevant to Earth's atmosphere Murray, Benjamin J.; Knopf, Daniel A.; Bertram, Allan K. Nature, Vol. 434, Issue 7030 https://doi.org/10.1038/nature03403	journal	March 2005
Ice nanoclusters at hydrophobic metal surfaces Michaelides, Angelos; Morgenstern, Karina Nature Materials, Vol. 6, Issue 8 https://doi.org/10.1038/nmat1940	journal	June 2007
Ordered surface carbons distinguish antifreeze proteins and their ice-binding regions Doxey, Andrew C.; Yaish, Mahmoud W.; Griffith, Marilyn Nature Biotechnology, Vol. 24, Issue 7 https://doi.org/10.1038/nbt1224	journal	July 2006
Highly Confined Water: Two-Dimensional Ice, Amorphous Ice, and Clathrate Hydrates Zhao, Wen-Hui; Wang, Lu; Bai, Jaeil Accounts of Chemical Research, Vol. 47, Issue 8 https://doi.org/10.1021/ar5001549	journal	July 2014
A Theory of Water and Ionic Solution, with Particular Reference to Hydrogen and Hydroxyl Ions Bernal, J. D.; Fowler, R. H. The Journal of Chemical Physics, Vol. 1, Issue 8 https://doi.org/10.1063/1.1749327	journal	August 1933
The Preparation and Structures of Hydrogen Ordered Phases of Ice Salzmann, C. G. Science, Vol. 311, Issue 5768 https://doi.org/10.1126/science.1123896	journal	March 2006
Ice XV: A New Thermodynamically Stable Phase of Ice Salzmann, Christoph G.; Radaelli, Paolo G.; Mayer, Erwin Physical Review Letters, Vol. 103, Issue 10 https://doi.org/10.1103/PhysRevLett.103.105701	journal	September 2009
The polymorphism of ice: five unresolved questions Salzmann, Christoph G.; Radaelli, Paolo G.; Slater, Ben Physical Chemistry Chemical Physics, Vol. 13, Issue 41 https://doi.org/10.1039/c1cp21712g	journal	January 2011
Simulating water with rigid non-polarizable models: a general perspective Vega, Carlos; Abascal, Jose L. F. Physical Chemistry Chemical Physics, Vol. 13, Issue 44 https://doi.org/10.1039/c1cp22168j	journal	January 2011
Atomistic water models: Aqueous thermodynamic properties from ambient to supercritical conditions Shvab, I.; Sadus, Richard J. Fluid Phase Equilibria, Vol. 407 https://doi.org/10.1016/j.fluid.2015.07.040	journal	January 2016
Modeling Molecular Interactions in Water: From Pairwise to Many-Body Potential Energy Functions Cisneros, Gerardo Andrés; Wikfeldt, Kjartan Thor; Ojamäe, Lars Chemical Reviews, Vol. 116, Issue 13 https://doi.org/10.1021/acs.chemrev.5b00644	journal	May 2016
A general purpose model for the condensed phases of water: TIP4P/2005 Abascal, J. L. F.; Vega, C. The Journal of Chemical Physics, Vol. 123, Issue 23 https://doi.org/10.1063/1.2121687	journal	December 2005
A potential model for the study of ices and amorphous water: TIP4P/Ice Abascal, J. L. F.; Sanz, E.; García Fernández, R. The Journal of Chemical Physics, Vol. 122, Issue 23 https://doi.org/10.1063/1.1931662	journal	June 2005
Properties of ices at 0 K: A test of water models Aragones, J. L.; Noya, E. G.; Abascal, J. L. F. The Journal of Chemical Physics, Vol. 127, Issue 15 https://doi.org/10.1063/1.2774986	journal	October 2007
Perspective: How good is DFT for water? Gillan, Michael J.; Alfè, Dario; Michaelides, Angelos The Journal of Chemical Physics, Vol. 144, Issue 13 https://doi.org/10.1063/1.4944633	journal	April 2016
Prediction of a Phase Transition to a Hydrogen Bond Ordered Form of Ice VI Knight, Chris; Singer, Sherwin J. The Journal of Physical Chemistry B, Vol. 109, Issue 44 https://doi.org/10.1021/jp0540609	journal	November 2005
A First Principles Study on the Structure of Ice-VI: Static Distortion, Molecular Geometry, and Proton Ordering ^† Kuo, Jer-Lai; Kuhs, Werner F. The Journal of Physical Chemistry B, Vol. 110, Issue 8 https://doi.org/10.1021/jp055260n	journal	March 2006
Predicting the hydrogen bond ordered structures of ice Ih, II, III, VI and ice VII: DFT methods with localized based set Fan, Xiaofeng; Bing, Dan; Zhang, Jingyun Computational Materials Science, Vol. 49, Issue 4 https://doi.org/10.1016/j.commatsci.2010.04.004	journal	October 2010
What Governs the Proton Ordering in Ice XV? Nanda, Kaushik D.; Beran, Gregory J. O. The Journal of Physical Chemistry Letters, Vol. 4, Issue 18 https://doi.org/10.1021/jz401625w	journal	September 2013
Periodic MP2, RPA, and Boundary Condition Assessment of Hydrogen Ordering in Ice XV Del Ben, Mauro; VandeVondele, Joost; Slater, Ben The Journal of Physical Chemistry Letters, Vol. 5, Issue 23 https://doi.org/10.1021/jz501985w	journal	November 2014
On the accuracy of van der Waals inclusive density-functional theory exchange-correlation functionals for ice at ambient and high pressures Santra, Biswajit; Klimeš, Jiří; Tkatchenko, Alexandre The Journal of Chemical Physics, Vol. 139, Issue 15 https://doi.org/10.1063/1.4824481	journal	October 2013
Benchmarking DFT and semiempirical methods on structures and lattice energies for ten ice polymorphs Brandenburg, Jan Gerit; Maas, Tilo; Grimme, Stefan The Journal of Chemical Physics, Vol. 142, Issue 12 https://doi.org/10.1063/1.4916070	journal	March 2015
Predictions of the Properties of Water from First Principles Bukowski, R.; Szalewicz, K.; Groenenboom, G. C. Science, Vol. 315, Issue 5816 https://doi.org/10.1126/science.1136371	journal	March 2007
Polarizable interaction potential for water from coupled cluster calculations. I. Analysis of dimer potential energy surface Bukowski, Robert; Szalewicz, Krzysztof; Groenenboom, Gerrit C. The Journal of Chemical Physics, Vol. 128, Issue 9 https://doi.org/10.1063/1.2832746	journal	March 2008
Polarizable interaction potential for water from coupled cluster calculations. II. Applications to dimer spectra, virial coefficients, and simulations of liquid water Bukowski, Robert; Szalewicz, Krzysztof; Groenenboom, Gerrit C. The Journal of Chemical Physics, Vol. 128, Issue 9 https://doi.org/10.1063/1.2832858	journal	March 2008
Flexible, ab initio potential, and dipole moment surfaces for water. I. Tests and applications for clusters up to the 22-mer Wang, Yimin; Huang, Xinchuan; Shepler, Benjamin C. The Journal of Chemical Physics, Vol. 134, Issue 9 https://doi.org/10.1063/1.3554905	journal	March 2011
Ab Initio Potential Energy and Dipole Moment Surfaces of (H ₂ O) ₂ ^† Huang, Xinchuan; Braams, Bastiaan J.; Bowman, Joel M. The Journal of Physical Chemistry A, Vol. 110, Issue 2 https://doi.org/10.1021/jp053583d	journal	January 2006
Ab initio potential and dipole moment surfaces for water. II. Local-monomer calculations of the infrared spectra of water clusters Wang, Yimin; Bowman, Joel M. The Journal of Chemical Physics, Vol. 134, Issue 15 https://doi.org/10.1063/1.3579995	journal	April 2011
Full-dimensional, ab initio potential energy and dipole moment surfaces for water Wang, Yimin; Shepler, Benjamin C.; Braams, Bastiaan J. The Journal of Chemical Physics, Vol. 131, Issue 5 https://doi.org/10.1063/1.3196178	journal	January 2009
Towards an ab initio flexible potential for water, and post-harmonic quantum vibrational analysis of water clusters Wang, Yimin; Bowman, Joel M. Chemical Physics Letters, Vol. 491, Issue 1-3 https://doi.org/10.1016/j.cplett.2010.03.025	journal	May 2010
Toward a Universal Water Model: First Principles Simulations from the Dimer to the Liquid Phase Babin, Volodymyr; Medders, Gregory R.; Paesani, Francesco The Journal of Physical Chemistry Letters, Vol. 3, Issue 24 https://doi.org/10.1021/jz3017733	journal	December 2012
A Critical Assessment of Two-Body and Three-Body Interactions in Water Medders, Gregory R.; Babin, Volodymyr; Paesani, Francesco Journal of Chemical Theory and Computation, Vol. 9, Issue 2 https://doi.org/10.1021/ct300913g	journal	December 2012
Development of a “First Principles” Water Potential with Flexible Monomers: Dimer Potential Energy Surface, VRT Spectrum, and Second Virial Coefficient Babin, Volodymyr; Leforestier, Claude; Paesani, Francesco Journal of Chemical Theory and Computation, Vol. 9, Issue 12 https://doi.org/10.1021/ct400863t	journal	November 2013
Development of a “First Principles” Water Potential with Flexible Monomers. II: Trimer Potential Energy Surface, Third Virial Coefficient, and Small Clusters Babin, Volodymyr; Medders, Gregory R.; Paesani, Francesco Journal of Chemical Theory and Computation, Vol. 10, Issue 4 https://doi.org/10.1021/ct500079y	journal	March 2014
Development of a “First-Principles” Water Potential with Flexible Monomers. III. Liquid Phase Properties Medders, Gregory R.; Babin, Volodymyr; Paesani, Francesco Journal of Chemical Theory and Computation, Vol. 10, Issue 8 https://doi.org/10.1021/ct5004115	journal	July 2014
Infrared and Raman Spectroscopy of Liquid Water through “First-Principles” Many-Body Molecular Dynamics Medders, Gregory R.; Paesani, Francesco Journal of Chemical Theory and Computation, Vol. 11, Issue 3 https://doi.org/10.1021/ct501131j	journal	February 2015
Competing quantum effects in the dynamics of a flexible water model Habershon, Scott; Markland, Thomas E.; Manolopoulos, David E. The Journal of Chemical Physics, Vol. 131, Issue 2 https://doi.org/10.1063/1.3167790	journal	July 2009
Development of transferable interaction potentials for water. V. Extension of the flexible, polarizable, Thole-type model potential ( TTM3-F , v. 3.0) to describe the vibrational spectra of water clusters and liquid water Fanourgakis, George S.; Xantheas, Sotiris S. The Journal of Chemical Physics, Vol. 128, Issue 7 https://doi.org/10.1063/1.2837299	journal	February 2008
Polarizable Atomic Multipole Water Model for Molecular Mechanics Simulation Ren, Pengyu; Ponder, Jay W. The Journal of Physical Chemistry B, Vol. 107, Issue 24 https://doi.org/10.1021/jp027815+	journal	May 2003
Current Status of the AMOEBA Polarizable Force Field Ponder, Jay W.; Wu, Chuanjie; Ren, Pengyu The Journal of Physical Chemistry B, Vol. 114, Issue 8 https://doi.org/10.1021/jp910674d	journal	March 2010
Revised Parameters for the AMOEBA Polarizable Atomic Multipole Water Model Laury, Marie L.; Wang, Lee-Ping; Pande, Vijay S. The Journal of Physical Chemistry B, Vol. 119, Issue 29 https://doi.org/10.1021/jp510896n	journal	September 2014
Water Molecule Interactions Hankins, D.; Moskowitz, J. W.; Stillinger, F. H. The Journal of Chemical Physics, Vol. 53, Issue 12 https://doi.org/10.1063/1.1673986	journal	December 1970
Development of transferable interaction models for water. IV. A flexible, all-atom polarizable potential (TTM2-F) based on geometry dependent charges derived from an ab initio monomer dipole moment surface Burnham, C. J.; Xantheas, S. S. The Journal of Chemical Physics, Vol. 116, Issue 12 https://doi.org/10.1063/1.1447904	journal	January 2002
The Flexible, Polarizable, Thole-Type Interaction Potential for Water (TTM2-F) Revisited Fanourgakis, George S.; Xantheas, Sotiris S. The Journal of Physical Chemistry A, Vol. 110, Issue 11 https://doi.org/10.1021/jp056477k	journal	March 2006
Development of transferable interaction models for water. III. Reparametrization of an all-atom polarizable rigid model (TTM2–R) from first principles Burnham, Christian J.; Xantheas, Sotiris S. The Journal of Chemical Physics, Vol. 116, Issue 4 https://doi.org/10.1063/1.1423942	journal	January 2002
Polarizable Atomic Multipole-Based AMOEBA Force Field for Proteins Shi, Yue; Xia, Zhen; Zhang, Jiajing Journal of Chemical Theory and Computation, Vol. 9, Issue 9 https://doi.org/10.1021/ct4003702	journal	August 2013
Temperature and Pressure Dependence of the AMOEBA Water Model Ren, Pengyu; Ponder, Jay W. The Journal of Physical Chemistry B, Vol. 108, Issue 35 https://doi.org/10.1021/jp0484332	journal	September 2004
On the accuracy of the MB-pol many-body potential for water: Interaction energies, vibrational frequencies, and classical thermodynamic and dynamical properties from clusters to liquid water and ice Reddy, Sandeep K.; Straight, Shelby C.; Bajaj, Pushp The Journal of Chemical Physics, Vol. 145, Issue 19 https://doi.org/10.1063/1.4967719	journal	November 2016
Getting the Right Answers for the Right Reasons: Toward Predictive Molecular Simulations of Water with Many-Body Potential Energy Functions Paesani, Francesco Accounts of Chemical Research, Vol. 49, Issue 9 https://doi.org/10.1021/acs.accounts.6b00285	journal	August 2016
Dissecting the Molecular Structure of the Air/Water Interface from Quantum Simulations of the Sum-Frequency Generation Spectrum Medders, Gregory R.; Paesani, Francesco Journal of the American Chemical Society, Vol. 138, Issue 11 https://doi.org/10.1021/jacs.6b00893	journal	March 2016
Optimization of an exchange-correlation density functional for water Fritz, Michelle; Fernández-Serra, Marivi; Soler, José M. The Journal of Chemical Physics, Vol. 144, Issue 22 https://doi.org/10.1063/1.4953081	journal	June 2016
Concerted hydrogen-bond breaking by quantum tunneling in the water hexamer prism Richardson, J. O.; Perez, C.; Lobsiger, S. Science, Vol. 351, Issue 6279 https://doi.org/10.1126/science.aae0012	journal	March 2016
Structure and torsional dynamics of the water octamer from THz laser spectroscopy near 215 μm Cole, William T. S.; Farrell, James D.; Wales, David J. Science, Vol. 352, Issue 6290 https://doi.org/10.1126/science.aad8625	journal	June 2016
Hydrogen-Bond Topology and the Ice $VII / VIII$ and Ice $I h / XI$ Proton-Ordering Phase Transitions Singer, Sherwin J.; Kuo, Jer-Lai; Hirsch, Tomas K. Physical Review Letters, Vol. 94, Issue 13 https://doi.org/10.1103/PhysRevLett.94.135701	journal	April 2005
Hydrogen bond topology and the ice VII/VIII and Ih/XI proton ordering phase transitions Knight, Chris; Singer, Sherwin J.; Kuo, Jer-Lai Physical Review E, Vol. 73, Issue 5 https://doi.org/10.1103/PhysRevE.73.056113	journal	May 2006
DL_POLY_2.0: A general-purpose parallel molecular dynamics simulation package Smith, W.; Forester, T. R. Journal of Molecular Graphics, Vol. 14, Issue 3, p. 136-141 https://doi.org/10.1016/S0263-7855(96)00043-4	journal	June 1996
A simple and efficient CCSD(T)-F12 approximation Adler, Thomas B.; Knizia, Gerald; Werner, Hans-Joachim The Journal of Chemical Physics, Vol. 127, Issue 22 https://doi.org/10.1063/1.2817618	journal	December 2007
Systematically convergent basis sets for explicitly correlated wavefunctions: The atoms H, He, B–Ne, and Al–Ar Peterson, Kirk A.; Adler, Thomas B.; Werner, Hans-Joachim The Journal of Chemical Physics, Vol. 128, Issue 8 https://doi.org/10.1063/1.2831537	journal	February 2008
Simplified CCSD(T)-F12 methods: Theory and benchmarks Knizia, Gerald; Adler, Thomas B.; Werner, Hans-Joachim The Journal of Chemical Physics, Vol. 130, Issue 5 https://doi.org/10.1063/1.3054300	journal	February 2009
The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors Boys, S.F.; Bernardi, F. Molecular Physics, Vol. 19, Issue 4, p. 553-566 https://doi.org/10.1080/00268977000101561	journal	October 1970
Energy benchmarks for water clusters and ice structures from an embedded many-body expansion Gillan, M. J.; Alfè, D.; Bygrave, P. J. The Journal of Chemical Physics, Vol. 139, Issue 11 https://doi.org/10.1063/1.4820906	journal	September 2013
CCSD(T)/CBS fragment-based calculations of lattice energy of molecular crystals Červinka, Ctirad; Fulem, Michal; Růžička, Květoslav The Journal of Chemical Physics, Vol. 144, Issue 6 https://doi.org/10.1063/1.4941055	journal	February 2016
Energies of the phases of ice at zero temperature and pressure Whalley, E. The Journal of Chemical Physics, Vol. 81, Issue 9 https://doi.org/10.1063/1.448153	journal	November 1984
On the representation of many-body interactions in water Medders, Gregory R.; Götz, Andreas W.; Morales, Miguel A. The Journal of Chemical Physics, Vol. 143, Issue 10 https://doi.org/10.1063/1.4930194	journal	September 2015
High-pressure x-ray diffraction and Raman spectroscopy of ice VIII Yoshimura, Yukihiro; Stewart, Sarah T.; Somayazulu, Maddury The Journal of Chemical Physics, Vol. 124, Issue 2 https://doi.org/10.1063/1.2140277	journal	January 2006
The random phase approximation applied to ice Macher, M.; Klimeš, J.; Franchini, C. The Journal of Chemical Physics, Vol. 140, Issue 8 https://doi.org/10.1063/1.4865748	journal	February 2014
Order–disorder phase boundary between ice VII and VIII obtained by first principles Umemoto, Koichiro; Wentzcovitch, Renata M.; de Gironcoli, Stefano Chemical Physics Letters, Vol. 499, Issue 4-6 https://doi.org/10.1016/j.cplett.2010.09.065	journal	October 2010

Cited By (9)

Temperature-dependent vibrational spectra and structure of liquid water from classical and quantum simulations with the MB-pol potential energy function Reddy, Sandeep K.; Moberg, Daniel R.; Straight, Shelby C. The Journal of Chemical Physics, Vol. 147, Issue 24 https://doi.org/10.1063/1.5006480	journal	December 2017
Comparison of permutationally invariant polynomials, neural networks, and Gaussian approximation potentials in representing water interactions through many-body expansions Nguyen, Thuong T.; Székely, Eszter; Imbalzano, Giulio The Journal of Chemical Physics, Vol. 148, Issue 24 https://doi.org/10.1063/1.5024577	journal	June 2018
Toward chemical accuracy in the description of ion–water interactions through many-body representations. Alkali-water dimer potential energy surfaces Riera, Marc; Mardirossian, Narbe; Bajaj, Pushp The Journal of Chemical Physics, Vol. 147, Issue 16 https://doi.org/10.1063/1.4993213	journal	October 2017
Rapid freezing of water under dynamic compression Myint, Philip C.; Belof, Jonathan L. Journal of Physics: Condensed Matter, Vol. 30, Issue 23 https://doi.org/10.1088/1361-648x/aac14f	journal	May 2018
Terahertz VRT spectroscopy of the water hexamer-d ₁₂ prism: Dramatic enhancement of bifurcation tunneling upon librational excitation Cole, William T. S.; Farrell, James D.; Sheikh, Akber A. The Journal of Chemical Physics, Vol. 148, Issue 9 https://doi.org/10.1063/1.5006195	journal	March 2018
Chemical accuracy in modeling halide ion hydration from many-body representations Paesani, Francesco; Bajaj, Pushp; Riera, Marc Advances in Physics: X, Vol. 4, Issue 1 https://doi.org/10.1080/23746149.2019.1631212	journal	January 2019
Terahertz VRT spectroscopy of the water hexamer-d12 prism: Dramatic enhancement of bifurcation tunneling upon librational excitation Cole, Wts; Farrell, Jd; Sheikh, Aa Apollo - University of Cambridge Repository https://doi.org/10.17863/cam.36619	text	January 2018
Comparison of permutationally invariant polynomials, neural networks, and Gaussian approximation potentials in representing water interactions through many-body expansions. Nguyen, Thuong T.; Székely, Eszter; Imbalzano, Giulio Apollo - University of Cambridge Repository https://doi.org/10.17863/cam.22160	text	January 2018
Electron-hole theory of the effect of quantum nuclei on the x-ray absorption spectra of liquid water Sun, Zhaoru; Zheng, Lixin; Chen, Mohan arXiv https://doi.org/10.48550/arxiv.1809.10304	text	January 2018

Similar Records

An extensive assessment of the performance of pairwise and many-body interaction potentials in reproducing ab initio benchmark binding energies for water clusters n = 2–25

Journal Article · Tue Jan 31 00:00:00 EST 2023 · Physical Chemistry Chemical Physics. PCCP · OSTI ID:1373735

Herman, Kristina M.; Xantheas, Sotiris S.

On the representation of many-body interactions in water

Journal Article · Wed Sep 09 00:00:00 EDT 2015 · Journal of Chemical Physics · OSTI ID:1373735

Medders, Gregory; Gotz, Andreas; Morales, Miguel A.; +2 more

On the representation of many-body interactions in water

Journal Article · Wed Sep 09 00:00:00 EDT 2015 · Journal of Chemical Physics · OSTI ID:1373735

Medders, Gregory R.; Gotz, Andreas W.; Morales, Miguel A.; +2 more

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Title: Many-Body Interactions in Ice

Citation Formats

References (67)

Cited By (9)

Similar Records

Related Subjects