Molecular Dynamics Simulations of Liquid, Interface, and Ionic Solvation of Polarizable Carbon Tetrachloride

Chang, Tsun-Mei; Peterson, Kirk A.; Dang, Liem X.

doi:10.1063/1.470319

Molecular Dynamics Simulations of Liquid, Interface, and Ionic Solvation of Polarizable Carbon Tetrachloride

Journal Article · Wed Nov 01 04:00:00 EST 1995 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.470319· OSTI ID:1582556

Chang, Tsun-Mei ^[1]; Peterson, Kirk A. ^[2]; Dang, Liem X. ^[3]

ASSOC WESTERN UNIVERSITY
Washington State University Tri-Cities
BATTELLE (PACIFIC NW LAB)

In this study, we construct a nonadditive polarizable model potential to describe the intermolecular interactions between carbon tetrachloride, CCl4, based on classical molecular dynamics techniques

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

Sponsoring Organization:: USDOE

DOE Contract Number:: AC05-76RL01830

OSTI ID:: 1582556

Report Number(s):: PNL-SA-26510

Journal Information:: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 17 Vol. 103

Country of Publication:: United States

Language:: English

References (40)

Investigation of the free energy functions for electron transfer reactions King, Gregory; Warshel, Arieh The Journal of Chemical Physics, Vol. 93, Issue 12 https://doi.org/10.1063/1.459255	journal	December 1990
Single-particle dynamics of liquid CCl 4 : a comparison of molecular dynamics and neutron quasi-elastic scattering results Chahid, A.; Bermejo, F. J.; Enciso, E. Journal of Physics: Condensed Matter, Vol. 4, Issue 5 https://doi.org/10.1088/0953-8984/4/5/002	journal	February 1992
Structure and Intermolecular Potential of Liquid Carbon Tetrachloride Derived from X‐Ray Diffraction Data Narten, A. H.; Danford, M. D.; Levy, H. A. The Journal of Chemical Physics, Vol. 46, Issue 12 https://doi.org/10.1063/1.1840650	journal	June 1967
Surface tension, adsorption and surface entropy of liquid-vapour systems by atomistic simulation Salomons, E.; Mareschal, M. Journal of Physics: Condensed Matter, Vol. 3, Issue 20 https://doi.org/10.1088/0953-8984/3/20/025	journal	May 1991
A theoretical examination of solvatochromism and solute-solvent structuring in simple alkyl carbonyl compounds. Simulations using statistical mechanical free energy perturbation methods DeBolt, Stephen E.; Kollman, Peter A. Journal of the American Chemical Society, Vol. 112, Issue 21 https://doi.org/10.1021/ja00177a010	journal	October 1990
Computer simulations of cesium–water clusters: Do ion–water clusters form gas‐phase clathrates? Smith, David E.; Dang, Liem X. The Journal of Chemical Physics, Vol. 101, Issue 9 https://doi.org/10.1063/1.468213	journal	November 1994
Enthalpies of vaporization and cohesive energies for a group of chlorinated hydrocarbons Majer, V.; Šváb, L.; Svoboda, V. The Journal of Chemical Thermodynamics, Vol. 12, Issue 9 https://doi.org/10.1016/0021-9614(80)90028-2	journal	September 1980
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
The nature of dilute solutions of sodium ion in water, methanol, and tetrahydrofuran Chandrasekhar, Jayaraman; Jorgensen, William L. The Journal of Chemical Physics, Vol. 77, Issue 10 https://doi.org/10.1063/1.443682	journal	November 1982
Computer Simulations of Fracture at the Atomic Level Lynden-Bell, R. M. Science, Vol. 263, Issue 5154 https://doi.org/10.1126/science.263.5154.1704	journal	March 1994
The interfacial density profile of a Lennard‐Jones fluid in contact with a (100) Lennard‐Jones wall and its relationship to idealized fluid/wall systems: A Monte Carlo simulation Abraham, Farid F. The Journal of Chemical Physics, Vol. 68, Issue 8 https://doi.org/10.1063/1.436229	journal	April 1978
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
Orientational correlations in molecular liquids by neutron scattering Carbon tetrachloride and germanium tetrabromide Egelstaff, P. A.; Page, D. I.; Powles, J. G. Molecular Physics, Vol. 20, Issue 5 https://doi.org/10.1080/00268977100100851	journal	January 1971
Molecular dynamics calculations for the liquid and cubic plastic crystal phases of carbon tetrachloride McDonald, Ian R.; Bounds, David G.; Klein, Michael L. Molecular Physics, Vol. 45, Issue 3 https://doi.org/10.1080/00268978200100411	journal	February 1982
Molecular dynamics simulation of the orthobaric densities and surface tension of water Alejandre, José; Tildesley, Dominic J.; Chapela, Gustavo A. The Journal of Chemical Physics, Vol. 102, Issue 11 https://doi.org/10.1063/1.469505	journal	March 1995
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
Refined Procedure for Analysis of Electron Diffraction Data and Its Application to CCl 4 Bartell, L. S.; Brockway, L. O.; Schwendeman, R. H. The Journal of Chemical Physics, Vol. 23, Issue 10 https://doi.org/10.1063/1.1740592	journal	October 1955
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 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
Surface structure and surface tension: Perturbation theory and Monte Carlo calculation Lee, Jong K.; Barker, J. A.; Pound, G. M. The Journal of Chemical Physics, Vol. 60, Issue 5 https://doi.org/10.1063/1.1681303	journal	March 1974
Far infrared spectra and octopole moments of the tetrahalocarbons Ewool, Kwesi M.; Strauss, Herbert L. The Journal of Chemical Physics, Vol. 58, Issue 12 https://doi.org/10.1063/1.1679212	journal	June 1973
Computer modeling of a liquid–liquid interface Meyer, M.; Mareschal, M.; Hayoun, M. The Journal of Chemical Physics, Vol. 89, Issue 2 https://doi.org/10.1063/1.455259	journal	July 1988
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
Collective dynamics of liquid carbon tetrachloride studied by inelastic neutron scattering and computer simulation García‐Hernández, M.; Martínez, J. L.; Bermejo, F. J. The Journal of Chemical Physics, Vol. 96, Issue 11 https://doi.org/10.1063/1.462300	journal	June 1992
Molecular orientation and interfacial properties of liquid water Croxton, Clive A. Physica A: Statistical Mechanics and its Applications, Vol. 106, Issue 1-2 https://doi.org/10.1016/0378-4371(81)90223-5	journal	March 1981
Implementation of nonadditive intermolecular potentials by use of molecular dynamics: development of a water-water potential and water-ion cluster interactions Caldwell, James; Dang, Liem X.; Kollman, Peter A. Journal of the American Chemical Society, Vol. 112, Issue 25 https://doi.org/10.1021/ja00181a017	journal	December 1990
Monte Carlo simulation of the liquid–vapor interface of water using an ab initio potential Lie, George C.; Grigoras, Stelian; Dang, Liem X. The Journal of Chemical Physics, Vol. 99, Issue 5 https://doi.org/10.1063/1.466139	journal	September 1993
Monte Carlo simulation of liquid–liquid benzene–water interface Linse, Per The Journal of Chemical Physics, Vol. 86, Issue 7 https://doi.org/10.1063/1.451877	journal	April 1987
Surface chemical reactions studied via ab initio ‐derived molecular dynamics simulations: Fluorine etching of Si(100) Weakliem, Paul C.; Carter, Emily A. The Journal of Chemical Physics, Vol. 98, Issue 1 https://doi.org/10.1063/1.464620	journal	January 1993
Molecular dynamics of adiabatic and nonadiabatic electron transfer at the metal–water interface Rose, Daniel A.; Benjamin, Ilan The Journal of Chemical Physics, Vol. 100, Issue 5 https://doi.org/10.1063/1.466397	journal	March 1994
A new Monte Carlo method for calculating surface tension Miyazaki, J. The Journal of Chemical Physics, Vol. 64, Issue 8 https://doi.org/10.1063/1.432627	journal	January 1976
Atom dipole interaction model for molecular polarizability. Application to polyatomic molecules and determination of atom polarizabilities Applequist, Jon; Carl, James R.; Fung, Kwok-Kueng Journal of the American Chemical Society, Vol. 94, Issue 9 https://doi.org/10.1021/ja00764a010	journal	May 1972
Liquid carbon tetrachloride: Atom pair correlation functions from neutron and x‐ray diffraction Narten, A. H. The Journal of Chemical Physics, Vol. 65, Issue 2 https://doi.org/10.1063/1.433111	journal	July 1976
A molecular dynamics study of the decane/water interface van Buuren, Aldert R.; Marrink, Siewert Jan; Berendsen, Herman J. C. The Journal of Physical Chemistry, Vol. 97, Issue 36 https://doi.org/10.1021/j100138a023	journal	September 1993
Ionic solvation in nonaqueous solvents: the structure of lithium ion and chloride in methanol, ammonia, and methylamine Impey, Roger W.; Sprik, Michiel; Klein, Michael L. Journal of the American Chemical Society, Vol. 109, Issue 20 https://doi.org/10.1021/ja00254a002	journal	September 1987
Monte Carlo calculations for liquid carbon tetrachloride Adan, F. Serrano; Bañon, A.; Santamaria, J. Chemical Physics Letters, Vol. 107, Issue 4-5 https://doi.org/10.1016/S0009-2614(84)80258-4	journal	June 1984
Solvent effects on the barrier to isomerization for a tertiary amide from ab initio and Monte Carlo calculations Duffy, Erin M.; Severance, Daniel L.; Jorgensen, William L. Journal of the American Chemical Society, Vol. 114, Issue 19 https://doi.org/10.1021/ja00045a029	journal	September 1992
Theory of intermolecular pair correlations for molecular liquids. Applications to the liquids carbon tetrachloride, carbon disulfide, carbon diselenide, and benzene Lowden, Lawrence J.; Chandler, David The Journal of Chemical Physics, Vol. 61, Issue 12 https://doi.org/10.1063/1.1681868	journal	December 1974
How well do we know the structure of simple molecular liquids? CCl 4 revisited Bermejo, F. J.; Enciso, E.; Alonso, J. Molecular Physics, Vol. 64, Issue 6 https://doi.org/10.1080/00268978800100783	journal	August 1988
Liquid-vapor interfaces of alkane oligomers: structure and thermodynamics from molecular dynamics simulations of chemically realistic models Harris, Jonathan G. The Journal of Physical Chemistry, Vol. 96, Issue 12 https://doi.org/10.1021/j100191a062	journal	June 1992

Similar Records

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

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

A molecular dynamics study of bulk liquid, liquid-vapor, and liquid-liquid interfaces of carbon tetrachloride

Conference · Sat Dec 30 23:00:00 EST 1995 · OSTI ID:215129

Molecular dynamics simulations of liquid, interface, and ionic solvation of polarizable carbon tetrachloride

Journal Article · Tue Oct 31 23:00:00 EST 1995 · Journal of Chemical Physics · OSTI ID:118405

Molecular Dynamics Simulations of Liquid, Interface, and Ionic Solvation of Polarizable Carbon Tetrachloride

Citation Formats

References (40)

Similar Records

Related Subjects