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

Abstract

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.

Authors:

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)

Publication Date:: Tue Feb 28 00:00:00 EST 2017

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

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

OSTI Identifier:: 1373735

Grant/Contract Number:: AC02-06CH11357

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Chemical Theory and Computation

Additional Journal Information:: Journal Volume: 13; Journal Issue: 4; Journal ID: ISSN 1549-9618

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats


                    Pham, C. Huy, Reddy, Sandeep K., Chen, Karl, Knight, Chris, and Paesani, Francesco. Many-Body Interactions in Ice.  United States: N. p., 2017. 
Web.  doi:10.1021/acs.jctc.6b01248.

Copy to clipboard


                    Pham, C. Huy, Reddy, Sandeep K., Chen, Karl, Knight, Chris, & Paesani, Francesco. Many-Body Interactions in Ice.  United States.  https://doi.org/10.1021/acs.jctc.6b01248

Copy to clipboard


                    Pham, C. Huy, Reddy, Sandeep K., Chen, Karl, Knight, Chris, and Paesani, Francesco. Tue .  
"Many-Body Interactions in Ice".  United States.  https://doi.org/10.1021/acs.jctc.6b01248.  https://www.osti.gov/servlets/purl/1373735.

Copy to clipboard


                    
@article{osti_1373735,

  title        = {Many-Body Interactions in Ice},

  author       = {Pham, C. Huy and Reddy, Sandeep K. and Chen, Karl and Knight, Chris and Paesani, Francesco},

  abstractNote = {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.},

  doi          = {10.1021/acs.jctc.6b01248},

  journal      = {Journal of Chemical Theory and Computation},

  number       = 4,

  volume       = 13,

  place        = {United States},

  year         = {Tue Feb 28 00:00:00 EST 2017},

  month        = {Tue Feb 28 00:00:00 EST 2017}

}

Copy to clipboard

Journal Article:

Free Publicly Available Full Text

Accepted Manuscript (DOE)

Publisher's Version of Record

https://doi.org/10.1021/acs.jctc.6b01248

Other availability

Search WorldCat to find libraries that may hold this journal

Citation Metrics:

Cited by: 54 works

Citation information provided by
Web of Science

Save / Share:

Export Metadata

Save to My Library

Works referenced in this record:

The formation of cubic ice under conditions relevant to Earth's atmosphere
journal, March 2005

Murray, Benjamin J.; Knopf, Daniel A.; Bertram, Allan K.
Nature, Vol. 434, Issue 7030
DOI: 10.1038/nature03403

Ice nanoclusters at hydrophobic metal surfaces
journal, June 2007

Michaelides, Angelos; Morgenstern, Karina
Nature Materials, Vol. 6, Issue 8
DOI: 10.1038/nmat1940

Ordered surface carbons distinguish antifreeze proteins and their ice-binding regions
journal, July 2006

Doxey, Andrew C.; Yaish, Mahmoud W.; Griffith, Marilyn
Nature Biotechnology, Vol. 24, Issue 7
DOI: 10.1038/nbt1224

Highly Confined Water: Two-Dimensional Ice, Amorphous Ice, and Clathrate Hydrates
journal, July 2014

Zhao, Wen-Hui; Wang, Lu; Bai, Jaeil
Accounts of Chemical Research, Vol. 47, Issue 8
DOI: 10.1021/ar5001549

A Theory of Water and Ionic Solution, with Particular Reference to Hydrogen and Hydroxyl Ions
journal, August 1933

Bernal, J. D.; Fowler, R. H.
The Journal of Chemical Physics, Vol. 1, Issue 8
DOI: 10.1063/1.1749327

The Preparation and Structures of Hydrogen Ordered Phases of Ice
journal, March 2006

Salzmann, C. G.
Science, Vol. 311, Issue 5768
DOI: 10.1126/science.1123896

Ice XV: A New Thermodynamically Stable Phase of Ice
journal, September 2009

Salzmann, Christoph G.; Radaelli, Paolo G.; Mayer, Erwin
Physical Review Letters, Vol. 103, Issue 10
DOI: 10.1103/PhysRevLett.103.105701

The polymorphism of ice: five unresolved questions
journal, January 2011

Salzmann, Christoph G.; Radaelli, Paolo G.; Slater, Ben
Physical Chemistry Chemical Physics, Vol. 13, Issue 41
DOI: 10.1039/c1cp21712g

Simulating water with rigid non-polarizable models: a general perspective
journal, January 2011

Vega, Carlos; Abascal, Jose L. F.
Physical Chemistry Chemical Physics, Vol. 13, Issue 44
DOI: 10.1039/c1cp22168j

Atomistic water models: Aqueous thermodynamic properties from ambient to supercritical conditions
journal, January 2016

Shvab, I.; Sadus, Richard J.
Fluid Phase Equilibria, Vol. 407
DOI: 10.1016/j.fluid.2015.07.040

Modeling Molecular Interactions in Water: From Pairwise to Many-Body Potential Energy Functions
journal, May 2016

Cisneros, Gerardo Andrés; Wikfeldt, Kjartan Thor; Ojamäe, Lars
Chemical Reviews, Vol. 116, Issue 13
DOI: 10.1021/acs.chemrev.5b00644

A general purpose model for the condensed phases of water: TIP4P/2005
journal, December 2005

Abascal, J. L. F.; Vega, C.
The Journal of Chemical Physics, Vol. 123, Issue 23
DOI: 10.1063/1.2121687

A potential model for the study of ices and amorphous water: TIP4P/Ice
journal, June 2005

Abascal, J. L. F.; Sanz, E.; García Fernández, R.
The Journal of Chemical Physics, Vol. 122, Issue 23
DOI: 10.1063/1.1931662

Properties of ices at 0 K: A test of water models
journal, October 2007

Aragones, J. L.; Noya, E. G.; Abascal, J. L. F.
The Journal of Chemical Physics, Vol. 127, Issue 15
DOI: 10.1063/1.2774986

Perspective: How good is DFT for water?
journal, April 2016

Gillan, Michael J.; Alfè, Dario; Michaelides, Angelos
The Journal of Chemical Physics, Vol. 144, Issue 13
DOI: 10.1063/1.4944633

Prediction of a Phase Transition to a Hydrogen Bond Ordered Form of Ice VI
journal, November 2005

Knight, Chris; Singer, Sherwin J.
The Journal of Physical Chemistry B, Vol. 109, Issue 44
DOI: 10.1021/jp0540609

A First Principles Study on the Structure of Ice-VI: Static Distortion, Molecular Geometry, and Proton Ordering ^†
journal, March 2006

Kuo, Jer-Lai; Kuhs, Werner F.
The Journal of Physical Chemistry B, Vol. 110, Issue 8
DOI: 10.1021/jp055260n

Predicting the hydrogen bond ordered structures of ice Ih, II, III, VI and ice VII: DFT methods with localized based set
journal, October 2010

Fan, Xiaofeng; Bing, Dan; Zhang, Jingyun
Computational Materials Science, Vol. 49, Issue 4
DOI: 10.1016/j.commatsci.2010.04.004

What Governs the Proton Ordering in Ice XV?
journal, September 2013

Nanda, Kaushik D.; Beran, Gregory J. O.
The Journal of Physical Chemistry Letters, Vol. 4, Issue 18
DOI: 10.1021/jz401625w

Periodic MP2, RPA, and Boundary Condition Assessment of Hydrogen Ordering in Ice XV
journal, November 2014

Del Ben, Mauro; VandeVondele, Joost; Slater, Ben
The Journal of Physical Chemistry Letters, Vol. 5, Issue 23
DOI: 10.1021/jz501985w

On the accuracy of van der Waals inclusive density-functional theory exchange-correlation functionals for ice at ambient and high pressures
journal, October 2013

Santra, Biswajit; Klimeš, Jiří; Tkatchenko, Alexandre
The Journal of Chemical Physics, Vol. 139, Issue 15
DOI: 10.1063/1.4824481

Benchmarking DFT and semiempirical methods on structures and lattice energies for ten ice polymorphs
journal, March 2015

Brandenburg, Jan Gerit; Maas, Tilo; Grimme, Stefan
The Journal of Chemical Physics, Vol. 142, Issue 12
DOI: 10.1063/1.4916070

Predictions of the Properties of Water from First Principles
journal, March 2007

Bukowski, R.; Szalewicz, K.; Groenenboom, G. C.
Science, Vol. 315, Issue 5816
DOI: 10.1126/science.1136371

Polarizable interaction potential for water from coupled cluster calculations. I. Analysis of dimer potential energy surface
journal, March 2008

Bukowski, Robert; Szalewicz, Krzysztof; Groenenboom, Gerrit C.
The Journal of Chemical Physics, Vol. 128, Issue 9
DOI: 10.1063/1.2832746

Polarizable interaction potential for water from coupled cluster calculations. II. Applications to dimer spectra, virial coefficients, and simulations of liquid water
journal, March 2008

Bukowski, Robert; Szalewicz, Krzysztof; Groenenboom, Gerrit C.
The Journal of Chemical Physics, Vol. 128, Issue 9
DOI: 10.1063/1.2832858

Flexible, ab initio potential, and dipole moment surfaces for water. I. Tests and applications for clusters up to the 22-mer
journal, March 2011

Wang, Yimin; Huang, Xinchuan; Shepler, Benjamin C.
The Journal of Chemical Physics, Vol. 134, Issue 9
DOI: 10.1063/1.3554905

Ab Initio Potential Energy and Dipole Moment Surfaces of (H ₂ O) ₂ ^†
journal, January 2006

Huang, Xinchuan; Braams, Bastiaan J.; Bowman, Joel M.
The Journal of Physical Chemistry A, Vol. 110, Issue 2
DOI: 10.1021/jp053583d

Ab initio potential and dipole moment surfaces for water. II. Local-monomer calculations of the infrared spectra of water clusters
journal, April 2011

Wang, Yimin; Bowman, Joel M.
The Journal of Chemical Physics, Vol. 134, Issue 15
DOI: 10.1063/1.3579995

Full-dimensional, ab initio potential energy and dipole moment surfaces for water
journal, January 2009

Wang, Yimin; Shepler, Benjamin C.; Braams, Bastiaan J.
The Journal of Chemical Physics, Vol. 131, Issue 5
DOI: 10.1063/1.3196178

Towards an ab initio flexible potential for water, and post-harmonic quantum vibrational analysis of water clusters
journal, May 2010

Wang, Yimin; Bowman, Joel M.
Chemical Physics Letters, Vol. 491, Issue 1-3
DOI: 10.1016/j.cplett.2010.03.025

Toward a Universal Water Model: First Principles Simulations from the Dimer to the Liquid Phase
journal, December 2012

Babin, Volodymyr; Medders, Gregory R.; Paesani, Francesco
The Journal of Physical Chemistry Letters, Vol. 3, Issue 24
DOI: 10.1021/jz3017733

A Critical Assessment of Two-Body and Three-Body Interactions in Water
journal, December 2012

Medders, Gregory R.; Babin, Volodymyr; Paesani, Francesco
Journal of Chemical Theory and Computation, Vol. 9, Issue 2
DOI: 10.1021/ct300913g

Development of a “First Principles” Water Potential with Flexible Monomers: Dimer Potential Energy Surface, VRT Spectrum, and Second Virial Coefficient
journal, November 2013

Babin, Volodymyr; Leforestier, Claude; Paesani, Francesco
Journal of Chemical Theory and Computation, Vol. 9, Issue 12
DOI: 10.1021/ct400863t

Development of a “First Principles” Water Potential with Flexible Monomers. II: Trimer Potential Energy Surface, Third Virial Coefficient, and Small Clusters
journal, March 2014

Babin, Volodymyr; Medders, Gregory R.; Paesani, Francesco
Journal of Chemical Theory and Computation, Vol. 10, Issue 4
DOI: 10.1021/ct500079y

Development of a “First-Principles” Water Potential with Flexible Monomers. III. Liquid Phase Properties
journal, July 2014

Medders, Gregory R.; Babin, Volodymyr; Paesani, Francesco
Journal of Chemical Theory and Computation, Vol. 10, Issue 8
DOI: 10.1021/ct5004115

Infrared and Raman Spectroscopy of Liquid Water through “First-Principles” Many-Body Molecular Dynamics
journal, February 2015

Medders, Gregory R.; Paesani, Francesco
Journal of Chemical Theory and Computation, Vol. 11, Issue 3
DOI: 10.1021/ct501131j

Competing quantum effects in the dynamics of a flexible water model
journal, July 2009

Habershon, Scott; Markland, Thomas E.; Manolopoulos, David E.
The Journal of Chemical Physics, Vol. 131, Issue 2
DOI: 10.1063/1.3167790

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
journal, February 2008

Fanourgakis, George S.; Xantheas, Sotiris S.
The Journal of Chemical Physics, Vol. 128, Issue 7
DOI: 10.1063/1.2837299

Polarizable Atomic Multipole Water Model for Molecular Mechanics Simulation
journal, May 2003

Ren, Pengyu; Ponder, Jay W.
The Journal of Physical Chemistry B, Vol. 107, Issue 24
DOI: 10.1021/jp027815+

Current Status of the AMOEBA Polarizable Force Field
journal, March 2010

Ponder, Jay W.; Wu, Chuanjie; Ren, Pengyu
The Journal of Physical Chemistry B, Vol. 114, Issue 8
DOI: 10.1021/jp910674d

Revised Parameters for the AMOEBA Polarizable Atomic Multipole Water Model
journal, September 2014

Laury, Marie L.; Wang, Lee-Ping; Pande, Vijay S.
The Journal of Physical Chemistry B, Vol. 119, Issue 29
DOI: 10.1021/jp510896n

Water Molecule Interactions
journal, December 1970

Hankins, D.; Moskowitz, J. W.; Stillinger, F. H.
The Journal of Chemical Physics, Vol. 53, Issue 12
DOI: 10.1063/1.1673986

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
journal, January 2002

Burnham, C. J.; Xantheas, S. S.
The Journal of Chemical Physics, Vol. 116, Issue 12
DOI: 10.1063/1.1447904

The Flexible, Polarizable, Thole-Type Interaction Potential for Water (TTM2-F) Revisited
journal, March 2006

Fanourgakis, George S.; Xantheas, Sotiris S.
The Journal of Physical Chemistry A, Vol. 110, Issue 11
DOI: 10.1021/jp056477k

Development of transferable interaction models for water. III. Reparametrization of an all-atom polarizable rigid model (TTM2–R) from first principles
journal, January 2002

Burnham, Christian J.; Xantheas, Sotiris S.
The Journal of Chemical Physics, Vol. 116, Issue 4
DOI: 10.1063/1.1423942

Polarizable Atomic Multipole-Based AMOEBA Force Field for Proteins
journal, August 2013

Shi, Yue; Xia, Zhen; Zhang, Jiajing
Journal of Chemical Theory and Computation, Vol. 9, Issue 9
DOI: 10.1021/ct4003702

Temperature and Pressure Dependence of the AMOEBA Water Model
journal, September 2004

Ren, Pengyu; Ponder, Jay W.
The Journal of Physical Chemistry B, Vol. 108, Issue 35
DOI: 10.1021/jp0484332

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
journal, November 2016

Reddy, Sandeep K.; Straight, Shelby C.; Bajaj, Pushp
The Journal of Chemical Physics, Vol. 145, Issue 19
DOI: 10.1063/1.4967719

Getting the Right Answers for the Right Reasons: Toward Predictive Molecular Simulations of Water with Many-Body Potential Energy Functions
journal, August 2016

Paesani, Francesco
Accounts of Chemical Research, Vol. 49, Issue 9
DOI: 10.1021/acs.accounts.6b00285

Dissecting the Molecular Structure of the Air/Water Interface from Quantum Simulations of the Sum-Frequency Generation Spectrum
journal, March 2016

Medders, Gregory R.; Paesani, Francesco
Journal of the American Chemical Society, Vol. 138, Issue 11
DOI: 10.1021/jacs.6b00893

Optimization of an exchange-correlation density functional for water
journal, June 2016

Fritz, Michelle; Fernández-Serra, Marivi; Soler, José M.
The Journal of Chemical Physics, Vol. 144, Issue 22
DOI: 10.1063/1.4953081

Concerted hydrogen-bond breaking by quantum tunneling in the water hexamer prism
journal, March 2016

Richardson, J. O.; Perez, C.; Lobsiger, S.
Science, Vol. 351, Issue 6279
DOI: 10.1126/science.aae0012

Structure and torsional dynamics of the water octamer from THz laser spectroscopy near 215 μm
journal, June 2016

Cole, William T. S.; Farrell, James D.; Wales, David J.
Science, Vol. 352, Issue 6290
DOI: 10.1126/science.aad8625

Hydrogen-Bond Topology and the Ice $VII / VIII$ and Ice $I h / XI$ Proton-Ordering Phase Transitions
journal, April 2005

Singer, Sherwin J.; Kuo, Jer-Lai; Hirsch, Tomas K.
Physical Review Letters, Vol. 94, Issue 13
DOI: 10.1103/PhysRevLett.94.135701

Hydrogen bond topology and the ice VII/VIII and Ih/XI proton ordering phase transitions
journal, May 2006

Knight, Chris; Singer, Sherwin J.; Kuo, Jer-Lai
Physical Review E, Vol. 73, Issue 5
DOI: 10.1103/PhysRevE.73.056113

DL_POLY_2.0: A general-purpose parallel molecular dynamics simulation package
journal, June 1996

Smith, W.; Forester, T. R.
Journal of Molecular Graphics, Vol. 14, Issue 3, p. 136-141
DOI: 10.1016/S0263-7855(96)00043-4

A simple and efficient CCSD(T)-F12 approximation
journal, December 2007

Adler, Thomas B.; Knizia, Gerald; Werner, Hans-Joachim
The Journal of Chemical Physics, Vol. 127, Issue 22
DOI: 10.1063/1.2817618

Systematically convergent basis sets for explicitly correlated wavefunctions: The atoms H, He, B–Ne, and Al–Ar
journal, February 2008

Peterson, Kirk A.; Adler, Thomas B.; Werner, Hans-Joachim
The Journal of Chemical Physics, Vol. 128, Issue 8
DOI: 10.1063/1.2831537

Simplified CCSD(T)-F12 methods: Theory and benchmarks
journal, February 2009

Knizia, Gerald; Adler, Thomas B.; Werner, Hans-Joachim
The Journal of Chemical Physics, Vol. 130, Issue 5
DOI: 10.1063/1.3054300

The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors
journal, October 1970

Boys, S.F.; Bernardi, F.
Molecular Physics, Vol. 19, Issue 4, p. 553-566
DOI: 10.1080/00268977000101561

Energy benchmarks for water clusters and ice structures from an embedded many-body expansion
journal, September 2013

Gillan, M. J.; Alfè, D.; Bygrave, P. J.
The Journal of Chemical Physics, Vol. 139, Issue 11
DOI: 10.1063/1.4820906

CCSD(T)/CBS fragment-based calculations of lattice energy of molecular crystals
journal, February 2016

Červinka, Ctirad; Fulem, Michal; Růžička, Květoslav
The Journal of Chemical Physics, Vol. 144, Issue 6
DOI: 10.1063/1.4941055

Energies of the phases of ice at zero temperature and pressure
journal, November 1984

Whalley, E.
The Journal of Chemical Physics, Vol. 81, Issue 9
DOI: 10.1063/1.448153

On the representation of many-body interactions in water
journal, September 2015

Medders, Gregory R.; Götz, Andreas W.; Morales, Miguel A.
The Journal of Chemical Physics, Vol. 143, Issue 10
DOI: 10.1063/1.4930194

High-pressure x-ray diffraction and Raman spectroscopy of ice VIII
journal, January 2006

Yoshimura, Yukihiro; Stewart, Sarah T.; Somayazulu, Maddury
The Journal of Chemical Physics, Vol. 124, Issue 2
DOI: 10.1063/1.2140277

The random phase approximation applied to ice
journal, February 2014

Macher, M.; Klimeš, J.; Franchini, C.
The Journal of Chemical Physics, Vol. 140, Issue 8
DOI: 10.1063/1.4865748

Order–disorder phase boundary between ice VII and VIII obtained by first principles
journal, October 2010

Umemoto, Koichiro; Wentzcovitch, Renata M.; de Gironcoli, Stefano
Chemical Physics Letters, Vol. 499, Issue 4-6
DOI: 10.1016/j.cplett.2010.09.065

Works referencing / citing this record:

Temperature-dependent vibrational spectra and structure of liquid water from classical and quantum simulations with the MB-pol potential energy function
journal, December 2017

Reddy, Sandeep K.; Moberg, Daniel R.; Straight, Shelby C.
The Journal of Chemical Physics, Vol. 147, Issue 24
DOI: 10.1063/1.5006480

Comparison of permutationally invariant polynomials, neural networks, and Gaussian approximation potentials in representing water interactions through many-body expansions
journal, June 2018

Nguyen, Thuong T.; Székely, Eszter; Imbalzano, Giulio
The Journal of Chemical Physics, Vol. 148, Issue 24
DOI: 10.1063/1.5024577

Toward chemical accuracy in the description of ion–water interactions through many-body representations. Alkali-water dimer potential energy surfaces
journal, October 2017

Riera, Marc; Mardirossian, Narbe; Bajaj, Pushp
The Journal of Chemical Physics, Vol. 147, Issue 16
DOI: 10.1063/1.4993213

Rapid freezing of water under dynamic compression
journal, May 2018

Myint, Philip C.; Belof, Jonathan L.
Journal of Physics: Condensed Matter, Vol. 30, Issue 23
DOI: 10.1088/1361-648x/aac14f

Terahertz VRT spectroscopy of the water hexamer-d ₁₂ prism: Dramatic enhancement of bifurcation tunneling upon librational excitation
journal, March 2018

Cole, William T. S.; Farrell, James D.; Sheikh, Akber A.
The Journal of Chemical Physics, Vol. 148, Issue 9
DOI: 10.1063/1.5006195

Chemical accuracy in modeling halide ion hydration from many-body representations
journal, January 2019

Paesani, Francesco; Bajaj, Pushp; Riera, Marc
Advances in Physics: X, Vol. 4, Issue 1
DOI: 10.1080/23746149.2019.1631212

Terahertz VRT spectroscopy of the water hexamer-d12 prism: Dramatic enhancement of bifurcation tunneling upon librational excitation
text, January 2018

Cole, Wts; Farrell, Jd; Sheikh, Aa
Apollo - University of Cambridge Repository
DOI: 10.17863/cam.36619

Comparison of permutationally invariant polynomials, neural networks, and Gaussian approximation potentials in representing water interactions through many-body expansions.
text, January 2018

Nguyen, Thuong T.; Székely, Eszter; Imbalzano, Giulio
Apollo - University of Cambridge Repository
DOI: 10.17863/cam.22160

Electron-hole theory of the effect of quantum nuclei on the x-ray absorption spectra of liquid water
text, January 2018

Sun, Zhaoru; Zheng, Lixin; Chen, Mohan
arXiv
DOI: 10.48550/arxiv.1809.10304

Similar Records in DOE PAGES and OSTI.GOV collections:

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 Herman, Kristina M. ; Xantheas, Sotiris S. - Physical Chemistry Chemical Physics. PCCP

We assess the performance of 7 pairwise additive (TIP3P, TIP4P, TIP4P-ice, TIP5P, OPC, SPC, SPC/E) and 8 families of many-body potentials (q-AQUA, HIPPO, AMOEBA, EFP, TTM, WHBB, MB-pol, MB-UCB) in reproducing high-level ab initio benchmark values, CCSD(T) or MP2 at the complete basis set (CBS) limit for the binding energy and the many-body expansion (MBE) of water clusters n = 2–11, 16–17, 20, 25. By including a large range of cluster sizes having dissimilar hydrogen bonding networks, we obtain an understanding of how these potentials perform for different hydrogen bonding arrangements that are mostly outside of their parameterization range. Whilemore »« less
https://doi.org/10.1039/d2cp03241d

Full Text Available
On the representation of many-body interactions in water

Journal Article Medders, Gregory ; Gotz, Andreas ; Morales, Miguel A. ; ... - Journal of Chemical Physics

Recent work has shown that the many-body expansion of the interaction energy can be used to develop analytical representations of global potential energy surfaces (PESs) for water. In this study, the role of short- and long-range interactions at different orders is investigated by analyzing water potentials that treat the leading terms of the many-body expansion through implicit (i.e., TTM3-F and TTM4-F PESs) and explicit (i.e., WHBB and MB-pol PESs) representations. It is found that explicit short-range representations of 2-body and 3-body interactions along with a physically correct incorporation of short- and long-range contributions are necessary for an accurate representation ofmore »« less
https://doi.org/10.1063/1.4930194

Full Text Available
On the representation of many-body interactions in water

Journal Article Medders, Gregory R. ; Gotz, Andreas W. ; Morales, Miguel A. ; ... - Journal of Chemical Physics

Our recent work has shown that the many-body expansion of the interactionenergy can be used to develop analytical representations of global potential energy surfaces (PESs) for water. In this study, the role of short- and long-range interactions at different orders is investigated by analyzing water potentials that treat the leading terms of the many-body expansion through implicit (i.e., TTM3-F and TTM4-F PESs) and explicit (i.e., WHBB and MB-pol PESs) representations. Moreover, it is found that explicit short-range representations of 2-body and 3-body interactions along with a physically correct incorporation of short- and long-range contributions are necessary for an accurate representationmore »« less
Cited by 77
https://doi.org/10.1063/1.4930194

Full Text Available
Hydrogen bond arrangements in (H₂O)_{20, 24, 28} clathrate hydrate cages: Optimization and many-body analysis

Journal Article Heindel, Joseph P. ; Kirov, Mikhail V. ; Xantheas, Sotiris S. - Journal of Chemical Physics

Here we provide a detailed study of hydrogen bonding arrangements, relative stability, residual entropy, and an analysis of the many-body effects in the (H₂O)₂₀ (D-cage), (H₂O)₂₄ (T-cage), and (H₂O)₂₈ (H-cage) hollow cages making up structures I (sI) and II (sII) of clathrate hydrate lattices. Based on the enumeration of the possible hydrogen bonding networks for a fixed oxygen atom scaffold, the residual entropy (S₀) of these three gas phase cages was estimated at 0.754 82, 0.754 44, and 0.754 17 · Nk_b, where N is the number of molecules and k_b is Boltzmann’s constant. A previously identified descriptor of enhancedmore »« less
https://doi.org/10.1063/5.0095335

Full Text Available
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 [How good is the MB-pol many-body potential for water?]

Journal Article Reddy, Sandeep K. ; Straight, Shelby C. ; Bajaj, Pushp ; ... - Journal of Chemical Physics

The MB-pol many-body potential has recently emerged as an accurate molecular model for water simulations from the gas to the condensed phase. Here, the accuracy of MB-pol is systematically assessed across the three phases of water through extensive comparisons with experimental data and high-level ab initio calculations. Individual many-body contributions to the interaction energies as well as vibrational spectra of water clusters calculated with MB-pol are in excellent agreement with reference data obtained at the coupled cluster level. We investigate several structural, thermodynamic, and dynamical properties of the liquid phase at atmospheric pressure through classical molecular dynamics simulations as amore »« less
Cited by 199
https://doi.org/10.1063/1.4967719

Full Text Available

Similar Records

Title: Many-Body Interactions in Ice

Abstract

Citation Formats

The formation of cubic ice under conditions relevant to Earth's atmosphere journal, March 2005

Ice nanoclusters at hydrophobic metal surfaces journal, June 2007

Ordered surface carbons distinguish antifreeze proteins and their ice-binding regions journal, July 2006

Highly Confined Water: Two-Dimensional Ice, Amorphous Ice, and Clathrate Hydrates journal, July 2014

A Theory of Water and Ionic Solution, with Particular Reference to Hydrogen and Hydroxyl Ions journal, August 1933

The Preparation and Structures of Hydrogen Ordered Phases of Ice journal, March 2006

Ice XV: A New Thermodynamically Stable Phase of Ice journal, September 2009

The polymorphism of ice: five unresolved questions journal, January 2011

Simulating water with rigid non-polarizable models: a general perspective journal, January 2011

Atomistic water models: Aqueous thermodynamic properties from ambient to supercritical conditions journal, January 2016

Modeling Molecular Interactions in Water: From Pairwise to Many-Body Potential Energy Functions journal, May 2016

A general purpose model for the condensed phases of water: TIP4P/2005 journal, December 2005

A potential model for the study of ices and amorphous water: TIP4P/Ice journal, June 2005

Properties of ices at 0 K: A test of water models journal, October 2007

Perspective: How good is DFT for water? journal, April 2016

Prediction of a Phase Transition to a Hydrogen Bond Ordered Form of Ice VI journal, November 2005

A First Principles Study on the Structure of Ice-VI: Static Distortion, Molecular Geometry, and Proton Ordering † journal, March 2006

Predicting the hydrogen bond ordered structures of ice Ih, II, III, VI and ice VII: DFT methods with localized based set journal, October 2010

What Governs the Proton Ordering in Ice XV? journal, September 2013

Periodic MP2, RPA, and Boundary Condition Assessment of Hydrogen Ordering in Ice XV journal, November 2014

On the accuracy of van der Waals inclusive density-functional theory exchange-correlation functionals for ice at ambient and high pressures journal, October 2013

Benchmarking DFT and semiempirical methods on structures and lattice energies for ten ice polymorphs journal, March 2015

Predictions of the Properties of Water from First Principles journal, March 2007

Polarizable interaction potential for water from coupled cluster calculations. I. Analysis of dimer potential energy surface journal, March 2008

Polarizable interaction potential for water from coupled cluster calculations. II. Applications to dimer spectra, virial coefficients, and simulations of liquid water journal, March 2008

Flexible, ab initio potential, and dipole moment surfaces for water. I. Tests and applications for clusters up to the 22-mer journal, March 2011

Ab Initio Potential Energy and Dipole Moment Surfaces of (H 2 O) 2 † journal, January 2006

Ab initio potential and dipole moment surfaces for water. II. Local-monomer calculations of the infrared spectra of water clusters journal, April 2011

Full-dimensional, ab initio potential energy and dipole moment surfaces for water journal, January 2009

Towards an ab initio flexible potential for water, and post-harmonic quantum vibrational analysis of water clusters journal, May 2010

Toward a Universal Water Model: First Principles Simulations from the Dimer to the Liquid Phase journal, December 2012

A Critical Assessment of Two-Body and Three-Body Interactions in Water journal, December 2012

Development of a “First Principles” Water Potential with Flexible Monomers: Dimer Potential Energy Surface, VRT Spectrum, and Second Virial Coefficient journal, November 2013

Development of a “First Principles” Water Potential with Flexible Monomers. II: Trimer Potential Energy Surface, Third Virial Coefficient, and Small Clusters journal, March 2014

Development of a “First-Principles” Water Potential with Flexible Monomers. III. Liquid Phase Properties journal, July 2014

Infrared and Raman Spectroscopy of Liquid Water through “First-Principles” Many-Body Molecular Dynamics journal, February 2015

Competing quantum effects in the dynamics of a flexible water model 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 journal, February 2008

Polarizable Atomic Multipole Water Model for Molecular Mechanics Simulation journal, May 2003

Current Status of the AMOEBA Polarizable Force Field journal, March 2010

Revised Parameters for the AMOEBA Polarizable Atomic Multipole Water Model journal, September 2014

Water Molecule Interactions 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 journal, January 2002

The Flexible, Polarizable, Thole-Type Interaction Potential for Water (TTM2-F) Revisited journal, March 2006

Development of transferable interaction models for water. III. Reparametrization of an all-atom polarizable rigid model (TTM2–R) from first principles journal, January 2002

Polarizable Atomic Multipole-Based AMOEBA Force Field for Proteins journal, August 2013

Temperature and Pressure Dependence of the AMOEBA Water Model 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 journal, November 2016

Getting the Right Answers for the Right Reasons: Toward Predictive Molecular Simulations of Water with Many-Body Potential Energy Functions journal, August 2016

Dissecting the Molecular Structure of the Air/Water Interface from Quantum Simulations of the Sum-Frequency Generation Spectrum journal, March 2016

Optimization of an exchange-correlation density functional for water journal, June 2016

Concerted hydrogen-bond breaking by quantum tunneling in the water hexamer prism journal, March 2016

Structure and torsional dynamics of the water octamer from THz laser spectroscopy near 215 μm journal, June 2016

Hydrogen-Bond Topology and the Ice VII / VIII and Ice I h / XI Proton-Ordering Phase Transitions journal, April 2005

Hydrogen bond topology and the ice VII/VIII and Ih/XI proton ordering phase transitions journal, May 2006

DL_POLY_2.0: A general-purpose parallel molecular dynamics simulation package journal, June 1996

A simple and efficient CCSD(T)-F12 approximation journal, December 2007

Systematically convergent basis sets for explicitly correlated wavefunctions: The atoms H, He, B–Ne, and Al–Ar journal, February 2008

Simplified CCSD(T)-F12 methods: Theory and benchmarks journal, February 2009

The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors journal, October 1970

Energy benchmarks for water clusters and ice structures from an embedded many-body expansion journal, September 2013

CCSD(T)/CBS fragment-based calculations of lattice energy of molecular crystals journal, February 2016

Energies of the phases of ice at zero temperature and pressure journal, November 1984

On the representation of many-body interactions in water journal, September 2015

High-pressure x-ray diffraction and Raman spectroscopy of ice VIII journal, January 2006

The random phase approximation applied to ice journal, February 2014

Order–disorder phase boundary between ice VII and VIII obtained by first principles journal, October 2010

Temperature-dependent vibrational spectra and structure of liquid water from classical and quantum simulations with the MB-pol potential energy function journal, December 2017

Comparison of permutationally invariant polynomials, neural networks, and Gaussian approximation potentials in representing water interactions through many-body expansions journal, June 2018

Toward chemical accuracy in the description of ion–water interactions through many-body representations. Alkali-water dimer potential energy surfaces journal, October 2017

Rapid freezing of water under dynamic compression journal, May 2018

Terahertz VRT spectroscopy of the water hexamer-d 12 prism: Dramatic enhancement of bifurcation tunneling upon librational excitation journal, March 2018

Chemical accuracy in modeling halide ion hydration from many-body representations journal, January 2019

Terahertz VRT spectroscopy of the water hexamer-d12 prism: Dramatic enhancement of bifurcation tunneling upon librational excitation text, January 2018

Comparison of permutationally invariant polynomials, neural networks, and Gaussian approximation potentials in representing water interactions through many-body expansions. text, January 2018

Electron-hole theory of the effect of quantum nuclei on the x-ray absorption spectra of liquid water text, January 2018

The formation of cubic ice under conditions relevant to Earth's atmosphere
journal, March 2005

Ice nanoclusters at hydrophobic metal surfaces
journal, June 2007

Ordered surface carbons distinguish antifreeze proteins and their ice-binding regions
journal, July 2006

Highly Confined Water: Two-Dimensional Ice, Amorphous Ice, and Clathrate Hydrates
journal, July 2014

A Theory of Water and Ionic Solution, with Particular Reference to Hydrogen and Hydroxyl Ions
journal, August 1933

The Preparation and Structures of Hydrogen Ordered Phases of Ice
journal, March 2006

Ice XV: A New Thermodynamically Stable Phase of Ice
journal, September 2009

The polymorphism of ice: five unresolved questions
journal, January 2011

Simulating water with rigid non-polarizable models: a general perspective
journal, January 2011

Atomistic water models: Aqueous thermodynamic properties from ambient to supercritical conditions
journal, January 2016

Modeling Molecular Interactions in Water: From Pairwise to Many-Body Potential Energy Functions
journal, May 2016

A general purpose model for the condensed phases of water: TIP4P/2005
journal, December 2005

A potential model for the study of ices and amorphous water: TIP4P/Ice
journal, June 2005

Properties of ices at 0 K: A test of water models
journal, October 2007

Perspective: How good is DFT for water?
journal, April 2016

Prediction of a Phase Transition to a Hydrogen Bond Ordered Form of Ice VI
journal, November 2005

A First Principles Study on the Structure of Ice-VI: Static Distortion, Molecular Geometry, and Proton Ordering ^†
journal, March 2006

Predicting the hydrogen bond ordered structures of ice Ih, II, III, VI and ice VII: DFT methods with localized based set
journal, October 2010

What Governs the Proton Ordering in Ice XV?
journal, September 2013

Periodic MP2, RPA, and Boundary Condition Assessment of Hydrogen Ordering in Ice XV
journal, November 2014

On the accuracy of van der Waals inclusive density-functional theory exchange-correlation functionals for ice at ambient and high pressures
journal, October 2013

Benchmarking DFT and semiempirical methods on structures and lattice energies for ten ice polymorphs
journal, March 2015

Predictions of the Properties of Water from First Principles
journal, March 2007

Polarizable interaction potential for water from coupled cluster calculations. I. Analysis of dimer potential energy surface
journal, March 2008

Polarizable interaction potential for water from coupled cluster calculations. II. Applications to dimer spectra, virial coefficients, and simulations of liquid water
journal, March 2008

Flexible, ab initio potential, and dipole moment surfaces for water. I. Tests and applications for clusters up to the 22-mer
journal, March 2011

Ab Initio Potential Energy and Dipole Moment Surfaces of (H ₂ O) ₂ ^†
journal, January 2006

Ab initio potential and dipole moment surfaces for water. II. Local-monomer calculations of the infrared spectra of water clusters
journal, April 2011

Full-dimensional, ab initio potential energy and dipole moment surfaces for water
journal, January 2009

Towards an ab initio flexible potential for water, and post-harmonic quantum vibrational analysis of water clusters
journal, May 2010

Toward a Universal Water Model: First Principles Simulations from the Dimer to the Liquid Phase
journal, December 2012

A Critical Assessment of Two-Body and Three-Body Interactions in Water
journal, December 2012

Development of a “First Principles” Water Potential with Flexible Monomers: Dimer Potential Energy Surface, VRT Spectrum, and Second Virial Coefficient
journal, November 2013

Development of a “First Principles” Water Potential with Flexible Monomers. II: Trimer Potential Energy Surface, Third Virial Coefficient, and Small Clusters
journal, March 2014

Development of a “First-Principles” Water Potential with Flexible Monomers. III. Liquid Phase Properties
journal, July 2014

Infrared and Raman Spectroscopy of Liquid Water through “First-Principles” Many-Body Molecular Dynamics
journal, February 2015

Competing quantum effects in the dynamics of a flexible water model
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
journal, February 2008

Polarizable Atomic Multipole Water Model for Molecular Mechanics Simulation
journal, May 2003

Current Status of the AMOEBA Polarizable Force Field
journal, March 2010

Revised Parameters for the AMOEBA Polarizable Atomic Multipole Water Model
journal, September 2014

Water Molecule Interactions
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
journal, January 2002

The Flexible, Polarizable, Thole-Type Interaction Potential for Water (TTM2-F) Revisited
journal, March 2006

Development of transferable interaction models for water. III. Reparametrization of an all-atom polarizable rigid model (TTM2–R) from first principles
journal, January 2002

Polarizable Atomic Multipole-Based AMOEBA Force Field for Proteins
journal, August 2013

Temperature and Pressure Dependence of the AMOEBA Water Model
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
journal, November 2016

Getting the Right Answers for the Right Reasons: Toward Predictive Molecular Simulations of Water with Many-Body Potential Energy Functions
journal, August 2016

Dissecting the Molecular Structure of the Air/Water Interface from Quantum Simulations of the Sum-Frequency Generation Spectrum
journal, March 2016

Optimization of an exchange-correlation density functional for water
journal, June 2016

Concerted hydrogen-bond breaking by quantum tunneling in the water hexamer prism
journal, March 2016

Structure and torsional dynamics of the water octamer from THz laser spectroscopy near 215 μm
journal, June 2016

Hydrogen-Bond Topology and the Ice $VII / VIII$ and Ice $I h / XI$ Proton-Ordering Phase Transitions
journal, April 2005

Hydrogen bond topology and the ice VII/VIII and Ih/XI proton ordering phase transitions
journal, May 2006

DL_POLY_2.0: A general-purpose parallel molecular dynamics simulation package
journal, June 1996

A simple and efficient CCSD(T)-F12 approximation
journal, December 2007

Systematically convergent basis sets for explicitly correlated wavefunctions: The atoms H, He, B–Ne, and Al–Ar
journal, February 2008

Simplified CCSD(T)-F12 methods: Theory and benchmarks
journal, February 2009

The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors
journal, October 1970

Energy benchmarks for water clusters and ice structures from an embedded many-body expansion
journal, September 2013

CCSD(T)/CBS fragment-based calculations of lattice energy of molecular crystals
journal, February 2016

Energies of the phases of ice at zero temperature and pressure
journal, November 1984

On the representation of many-body interactions in water
journal, September 2015

High-pressure x-ray diffraction and Raman spectroscopy of ice VIII
journal, January 2006

The random phase approximation applied to ice
journal, February 2014

Order–disorder phase boundary between ice VII and VIII obtained by first principles
journal, October 2010

Temperature-dependent vibrational spectra and structure of liquid water from classical and quantum simulations with the MB-pol potential energy function
journal, December 2017

Comparison of permutationally invariant polynomials, neural networks, and Gaussian approximation potentials in representing water interactions through many-body expansions
journal, June 2018

Toward chemical accuracy in the description of ion–water interactions through many-body representations. Alkali-water dimer potential energy surfaces
journal, October 2017

Rapid freezing of water under dynamic compression
journal, May 2018

Terahertz VRT spectroscopy of the water hexamer-d ₁₂ prism: Dramatic enhancement of bifurcation tunneling upon librational excitation
journal, March 2018

Chemical accuracy in modeling halide ion hydration from many-body representations
journal, January 2019

Terahertz VRT spectroscopy of the water hexamer-d12 prism: Dramatic enhancement of bifurcation tunneling upon librational excitation
text, January 2018

Comparison of permutationally invariant polynomials, neural networks, and Gaussian approximation potentials in representing water interactions through many-body expansions.
text, January 2018

Electron-hole theory of the effect of quantum nuclei on the x-ray absorption spectra of liquid water
text, January 2018