Gaussian-Charge Polarizable and Nonpolarizable Models for CO2

The Journal of Physical Chemistry. B
Hao JiangAthanassios Z Panagiotopoulos

Abstract

A polarizable intermolecular potential model using three classical Drude oscillators on the atomic sites has been developed for CO2. The model is rigid with bond lengths and molecular geometries set to their experimental values. Electrostatic interactions are represented by three Gaussian charges connected to the molecular frame by harmonic springs. Nonelectrostatic interactions are represented by the Buckingham exponential-6 potential, with potential parameters optimized to vapor-liquid equilibria (VLE) data. A nonpolarizable CO2 model that shares the other ingredients of the polarizable model was also developed and optimized to VLE data. Gibbs ensemble Monte Carlo and molecular dynamics simulations were used to evaluate the two models with respect to a variety of thermodynamic and transport properties, including the enthalpy of vaporization, second virial coefficient, density in the one-phase fluid region, isobaric and isochoric heat capacities, radial distribution functions, self-diffusion coefficient, and shear viscosity. Excellent agreement between model predictions and experimental data was found for all properties studied. The polarizable and nonpolarizable models provide a similar representation of CO2 properties, which...Continue Reading

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Citations

Nov 4, 2016·The Journal of Physical Chemistry. B·Hao JiangAthanassios Z Panagiotopoulos
Dec 15, 2016·The Journal of Physical Chemistry. B·Gustavo A OrozcoAllan D Mackie
Jan 21, 2017·The Journal of Physical Chemistry. B·Hao JiangAthanassios Z Panagiotopoulos
Jul 7, 2017·The Journal of Physical Chemistry. B·Magnus H WaageSigne Kjelstrup
Jul 25, 2017·Journal of Physical and Chemical Reference Data·Arno Laesecke, Chris D Muzny
May 8, 2019·Journal of Molecular Modeling·Raúl Fuentes-Azcatl, Hector Domínguez
Dec 29, 2020·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Adriana Cabrera-RamírezRita Prosmiti
Jan 31, 2021·The Journal of Chemical Physics·Adriana Cabrera-RamírezRita Prosmiti
Apr 18, 2018·Journal of Chemical Theory and Computation·Seyed Hossein JamaliOthonas A Moultos
Feb 25, 2017·Accounts of Chemical Research·Hao JiangAthanassios Z Panagiotopoulos
Mar 5, 2020·Journal of Chemical Theory and Computation·Marc RieraFrancesco Paesani
Nov 13, 2018·Journal of Chemical Theory and Computation·Christian WaibelJoachim Gross

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