Effective Fragment Potential-Based Molecular Dynamics Studies of Diffusion in Acetone and Hexane
To facilitate more reliable descriptions of transport properties in liquids, molecular dynamics (MD) simulations are performed based on the effective fragment potential (EFP) method derived from first-principles quantum mechanics (in contrast to MD based upon empirically fitted potentials). The EFP...
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| Veröffentlicht in: | The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2021-04, Vol.125 (16), p.3398-3405 |
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| container_title | The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory |
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| creator | Kim, Yu Lim Han, Yong Evans, James W Gordon, Mark S |
| description | To facilitate more reliable descriptions of transport properties in liquids, molecular dynamics (MD) simulations are performed based on the effective fragment potential (EFP) method derived from first-principles quantum mechanics (in contrast to MD based upon empirically fitted potentials). The EFP method describes molecular interactions in terms of Coulomb, polarization/induction, dispersion, exchange-repulsion, and charge-transfer interactions. The EFP MD simulations described in this paper, performed on hexane and acetone, are able to track the mean-square displacement of molecules for sufficient time to reliably extract translational diffusion coefficients. The results reported here are in reasonable agreement with experiment. |
| doi_str_mv | 10.1021/acs.jpca.1c01865 |
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| ispartof | The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2021-04, Vol.125 (16), p.3398-3405 |
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| subjects | A: Structure, Spectroscopy, and Reactivity of Molecules and Clusters Diffusion INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY Ketones Molecular interactions Oligomers Transport properties |
| title | Effective Fragment Potential-Based Molecular Dynamics Studies of Diffusion in Acetone and Hexane |
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