Molecular Dynamics Study of Water Clusters, Liquid and Liquid-Vapor Interface of Water with Many-body Potentials

Dang, Liem X.; Chang, Tsun-Mei

doi:10.1063/1.473820

Molecular Dynamics Study of Water Clusters, Liquid and Liquid-Vapor Interface of Water with Many-body Potentials

Journal Article · Thu May 15 04:00:00 EDT 1997 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.473820· OSTI ID:1582558

Dang, Liem X. ^[1]; Chang, Tsun-Mei ^[2]

BATTELLE (PACIFIC NW LAB)
ASSOC WESTERN UNIVERSITY

The molecular dynamics computer simulation technique is used to develop a rigid, four-site polarizable model for water. The suggested model reasonably describes the important properties of water clusters, the thermodynamic and structural properties of the liquid and the liquid/vapor interface of water.

Research Organization:: Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)

Sponsoring Organization:: USDOE

DOE Contract Number:: AC05-76RL01830

OSTI ID:: 1582558

Report Number(s):: PNNL-SA-28142

Journal Information:: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 19 Vol. 106

Country of Publication:: United States

Language:: English

References (41)

Neutron diffraction study of light and heavy water mixtures at 25 °C Thiessen, W. E.; Narten, A. H. The Journal of Chemical Physics, Vol. 77, Issue 5 https://doi.org/10.1063/1.444090	journal	September 1982
Density‐functional perturbation theory of inhomogeneous simple fluids Tang, Zixiang; Scriven, L. E.; Davis, H. T. The Journal of Chemical Physics, Vol. 95, Issue 4 https://doi.org/10.1063/1.460918	journal	August 1991
Characterization of a cage form of the water hexamer Liu, K.; Brown, M. G.; Carter, C. Nature, Vol. 381, Issue 6582 https://doi.org/10.1038/381501a0	journal	June 1996
Liquid—vapor interface of TIP4P water: comparison between a polarizable and a nonpolarizable model Motakabbir, Kazi A.; Berkowitz, Max L. Chemical Physics Letters, Vol. 176, Issue 1 https://doi.org/10.1016/0009-2614(91)90010-7	journal	January 1991
Dipole moment of water from Stark measurements of H ₂ O, HDO, and D ₂ O Clough, Shepard A.; Beers, Yardley; Klein, Gerald P. The Journal of Chemical Physics, Vol. 59, Issue 5 https://doi.org/10.1063/1.1680328	journal	September 1973
Rotation‐Vibration Spectra of Deuterated Water Vapor Benedict, W. S.; Gailar, N.; Plyler, Earle K. The Journal of Chemical Physics, Vol. 24, Issue 6 https://doi.org/10.1063/1.1742731	journal	June 1956
The Statistical Mechanical Theory of Surface Tension Kirkwood, John G.; Buff, Frank P. The Journal of Chemical Physics, Vol. 17, Issue 3 https://doi.org/10.1063/1.1747248	journal	March 1949
Molecular dynamics simulations of CCl ₄ –H ₂ O liquid–liquid interface with polarizable potential models Chang, Tsun‐Mei; Dang, Liem X. The Journal of Chemical Physics, Vol. 104, Issue 17 https://doi.org/10.1063/1.471344	journal	May 1996
Studies of molecular association in H ₂ O and D ₂ O vapors by measurement of thermal conductivity Curtiss, L. A.; Frurip, D. J.; Blander, M. The Journal of Chemical Physics, Vol. 71, Issue 6 https://doi.org/10.1063/1.438628	journal	September 1979
A polarizable water model for calculation of hydration energies Rullmann, J. A. C.; van Duijnen, P. Th. Molecular Physics, Vol. 63, Issue 3 https://doi.org/10.1080/00268978800100321	journal	February 1988
Mechanism and Dynamics of Ion Transfer Across a Liquid-Liquid Interface Benjamin, l. Science, Vol. 261, Issue 5128 https://doi.org/10.1126/science.261.5128.1558	journal	September 1993
The missing term in effective pair potentials Berendsen, H. J. C.; Grigera, J. R.; Straatsma, T. P. The Journal of Physical Chemistry, Vol. 91, Issue 24 https://doi.org/10.1021/j100308a038	journal	November 1987
An Anisotropic Polarizable Water Model: Incorporation of All-Atom Polarizabilities into Molecular Mechanics Force Fields Bernardo, Dan N.; Ding, Yanbo; Krogh-Jespersen, Karsten The Journal of Physical Chemistry, Vol. 98, Issue 15 https://doi.org/10.1021/j100066a043	journal	April 1994
The nonadditive intermolecular potential for water revised Dang, Liem X. The Journal of Chemical Physics, Vol. 97, Issue 4 https://doi.org/10.1063/1.463054	journal	August 1992
Polarization model for water and its ionic dissociation products Stillinger, Frank H.; David, Carl W. The Journal of Chemical Physics, Vol. 69, Issue 4 https://doi.org/10.1063/1.436773	journal	August 1978
Polarizability effects in a four‐charge model for water Kozack, R. E.; Jordan, P. C. The Journal of Chemical Physics, Vol. 96, Issue 4 https://doi.org/10.1063/1.461956	journal	February 1992
Molecular dynamics simulations of liquid water using the NCC ab initio potential Niesar, U.; Corongiu, G.; Clementi, E. The Journal of Physical Chemistry, Vol. 94, Issue 20 https://doi.org/10.1021/j100383a037	journal	October 1990
Asymptotic decay of liquid structure: oscillatory liquid-vapour density profiles and the Fisher-Widom line Evans, R.; Henderson, J. R.; Hoyle, D. C. Molecular Physics, Vol. 80, Issue 4 https://doi.org/10.1080/00268979300102621	journal	November 1993
A new determination of the structure of water at 25°C Soper, A. K.; Phillips, M. G. Chemical Physics, Vol. 107, Issue 1 https://doi.org/10.1016/0301-0104(86)85058-3	journal	August 1986
The structure and thermodynamics of a solid–fluid interface Toxvaerd, Søren Faraday Symp. Chem. Soc., Vol. 16, Issue 0 https://doi.org/10.1039/FS9811600159	journal	January 1981
Molecular dynamics simulations of liquid, interface, and ionic solvation of polarizable carbon tetrachloride Chang, Tsun‐Mei; Peterson, Kirk A.; Dang, Liem X. The Journal of Chemical Physics, Vol. 103, Issue 17 https://doi.org/10.1063/1.470319	journal	November 1995
Study on liquid–vapor interface of water. I. Simulational results of thermodynamic properties and orientational structure Matsumoto, Mitsuhiro; Kataoka, Yosuke The Journal of Chemical Physics, Vol. 88, Issue 5 https://doi.org/10.1063/1.453919	journal	March 1988
Molecular dynamics with coupling to an external bath Berendsen, H. J. C.; Postma, J. P. M.; van Gunsteren, W. F. The Journal of Chemical Physics, Vol. 81, Issue 8 https://doi.org/10.1063/1.448118	journal	October 1984
A molecular dynamics study of polarizable water Ahlström, Peter; Wallqvist, Anders; Engström, Sven Molecular Physics, Vol. 68, Issue 3 https://doi.org/10.1080/00268978900102361	journal	October 1989
Neutron diffraction studies of H 2 O/D 2 O at supercritical temperatures. A direct determination of g HH ( r ), g OH ( r ), and g OO ( r ) Tromp, R. H.; Postorino, P.; Neilson, G. W. The Journal of Chemical Physics, Vol. 101, Issue 7 https://doi.org/10.1063/1.468403	journal	October 1994
Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes Ryckaert, Jean-Paul; Ciccotti, Giovanni; Berendsen, Herman J. C. Journal of Computational Physics, Vol. 23, Issue 3 https://doi.org/10.1016/0021-9991(77)90098-5	journal	March 1977
Liquid Water: Molecular Correlation Functions from X‐Ray Diffraction Narten, A. H.; Levy, H. A. The Journal of Chemical Physics, Vol. 55, Issue 5 https://doi.org/10.1063/1.1676403	journal	September 1971
Theoretical study of the (H2O)6 cluster Tsai, C. J.; Jordan, K. D. Chemical Physics Letters, Vol. 213, Issue 1-2 https://doi.org/10.1016/0009-2614(93)85438-T	journal	October 1993
Ab initio studies of cyclic water clusters (H ₂ O) _n , n =1–6. I. Optimal structures and vibrational spectra Xantheas, Sotiris S.; Dunning, Thom H. The Journal of Chemical Physics, Vol. 99, Issue 11 https://doi.org/10.1063/1.465599	journal	December 1993
A new flexible/polarizable water model Zhu, Sheng‐Bai; Singh, Surjit; Robinson, G. Wilse The Journal of Chemical Physics, Vol. 95, Issue 4 https://doi.org/10.1063/1.460930	journal	August 1991
A new water potential including polarization: Application to gas‐phase, liquid, and crystal properties of water Cieplak, Piotr; Kollman, Peter; Lybrand, Terry The Journal of Chemical Physics, Vol. 92, Issue 11 https://doi.org/10.1063/1.458260	journal	June 1990
Magnetic Properties and Molecular Quadrupole Tensor of the Water Molecule by Beam‐Maser Zeeman Spectroscopy Verhoeven, J.; Dymanus, A. The Journal of Chemical Physics, Vol. 52, Issue 6 https://doi.org/10.1063/1.1673462	journal	March 1970
Ab initio molecular dynamics simulation of liquid water: Comparison of three gradient‐corrected density functionals Sprik, Michiel; Hutter, Jürg; Parrinello, Michele The Journal of Chemical Physics, Vol. 105, Issue 3 https://doi.org/10.1063/1.471957	journal	July 1996
Computer simulations of NaCl association in polarizable water Smith, David E.; Dang, Liem X. The Journal of Chemical Physics, Vol. 100, Issue 5 https://doi.org/10.1063/1.466363	journal	March 1994
Cooperative effects in simulated water Barnes, P.; Finney, J. L.; Nicholas, J. D. Nature, Vol. 282, Issue 5738 https://doi.org/10.1038/282459a0	journal	November 1979
Molecular Dynamics Simulations of the Liquid/Vapor Interface of SPC/E Water Taylor, Ramona S.; Dang, Liem X.; Garrett, Bruce C. The Journal of Physical Chemistry, Vol. 100, Issue 28 https://doi.org/10.1021/jp960615b	journal	January 1996
Comparison of simple potential functions for simulating liquid water Jorgensen, William L.; Chandrasekhar, Jayaraman; Madura, Jeffry D. The Journal of Chemical Physics, Vol. 79, Issue 2 https://doi.org/10.1063/1.445869	journal	July 1983
Dynamical fluctuating charge force fields: Application to liquid water Rick, Steven W.; Stuart, Steven J.; Berne, B. J. The Journal of Chemical Physics, Vol. 101, Issue 7 https://doi.org/10.1063/1.468398	journal	October 1994
A theoretical study of the water dimer interaction Szalewicz, Krzysztof; Cole, Samuel J.; Kol/os, Wl/odzimierz The Journal of Chemical Physics, Vol. 89, Issue 6 https://doi.org/10.1063/1.454886	journal	September 1988
Pressure and temperature dependence of self-diffusion in water Krynicki, Kazimierz; Green, Christopher D.; Sawyer, David W. Faraday Discussions of the Chemical Society, Vol. 66 https://doi.org/10.1039/dc9786600199	journal	January 1978
Effects of Polarizability on the Hydration of the Chloride Ion Stuart, Steven J.; Berne, B. J. The Journal of Physical Chemistry, Vol. 100, Issue 29 https://doi.org/10.1021/jp961076d	journal	January 1996

Similar Records

Molecular dynamics study of water clusters, liquid, and liquid{endash}vapor interface of water with many-body potentials

Journal Article · Thu May 01 00:00:00 EDT 1997 · Journal of Chemical Physics · OSTI ID:565272

Molecular dynamics simulation of clusters, liquid, and interface of carbon tetrachloride

Conference · Thu Nov 30 23:00:00 EST 1995 · OSTI ID:126850

Many-body interactions in liquid methanol and its liquid/vapor interface: A molecular dynamics study

Journal Article · Fri Nov 07 23:00:00 EST 2003 · Journal of Chemical Physics · OSTI ID:15007023

Molecular Dynamics Study of Water Clusters, Liquid and Liquid-Vapor Interface of Water with Many-body Potentials

Citation Formats

References (41)

Similar Records

Related Subjects