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Chemistry

Theoretical chemistry & modeling

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Displaying 201 - 225 of 326

Simulation-aided Correlations for the Dielectric Constant of H2S, SO2, and SF6

August 16, 2017
Author(s)
Allan H. Harvey, Raymond D. Mountain
A new method is developed for correlating the static dielectric constant of polar fluids over wide ranges of conditions where few experimental data exist. Molecular dynamics simulations are used to establish the temperature and density dependence of the

Temperature extrapolation of multicomponent grand canonical free energy landscapes

August 7, 2017
Author(s)
Nathan Mahynski, Jeffrey R. Errington, Vincent K. Shen
We derive a method for extrapolating the grand canonical free energy landscape of a multicomponent fluid system from one temperature to another. Previously, we introduced this statistical mechanical framework for the case where kinetic energy contributions

Connection between thermodynamics and dynamics of simple fluids in pores: impact of fluid-fluid interaction range and fluid-solid interaction strength

July 5, 2017
Author(s)
William P. Krekelberg, Daniel W. Siderius, Vincent K. Shen, Thomas M. Truskett, Jeffrey R. Errington
Using molecular simulations, we investigate how the range of fluid-fluid (adsorbate-adsorbate) interactions and the strength of fluid-solid (adsorbate-adsorbent) interactions impact the strong connection between distinct adsorptive regimes and distinct

Critical Evaluation of Thermodynamic Properties for Halobenzoic Acids Through Consistency Analyses for Results from Experiment and Computational Chemistry

June 14, 2017
Author(s)
Robert D. Chirico, Andrei F. Kazakov, Ala Bazyleva, Vladimir Diky, Kenneth Kroenlein, Vladimir N. Emel'yanenko, Sergey P. Verevkin
Thermodynamic properties of the twelve monohalobenzoic acids are critically evaluated through application of computational chemistry methods for the ideal-gas phase and thermodynamic consistency assessment of properties determined experimentally and

Thermodynamics of antiviral and antiparkinsonian drug amantadine hydrochloride: condensed state properties and decomposition

May 1, 2017
Author(s)
Ala Bazyleva, Andrey V. Blokhin, Dzmitry H. Zaitsau, Gennady J. Kabo, Yauheni Paulechka, Andrei F. Kazakov, John M. Shaw
Heat capacities of antiviral and antiparkinsonian drug amantadine hydrochloride in the crystalline state were measured by adiabatic and differential scanning calorimetry in the temperature range from (5 to 470) K. Two unresolved low-enthalpy solid-to-solid

Molecular Dynamics Simulation of Trimer Self-Assembly Under Shear

March 6, 2017
Author(s)
Raymond D. Mountain, Harold Hatch, Vincent K. Shen
The self-assembly of patchy trimer particles with one attractive bead and two repulsive beads is investigated with nonequilibrium molecular dynamics simulations in the presence of a velocity gradient, as would be produced by the application of a shear

Energy accommodation coefficient extracted from acoustic resonator experiments

November 2, 2016
Author(s)
Felix Sharipov, Michael R. Moldover
We review values of the temperature jump coefficient zeta_T determined from measurements of the acoustic resonance frequencies f_acoust of helium-filled and argon-filled, metal-walled, quasi- spherical cavities near ambient temperature. We combine these
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