Extending correlation functions of molecular dynamics simulation by Kovalenko–Hirata and Kobryn–Gusarov–Kovalenko closures for monatomic Lennard-Jones solvent and its application to a calculation of solvation
We have tried to extend the short-ranged radial distribution function of the molecular dynamics (MD) simulation for a monatomic Lennard-Jones solvent by applying the Ornstein–Zernike theory with two hybrid closures. One was the hybrid with the Kovalenko–Hirata or the KH closure (hybrid MD–KH closure...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
AIP Publishing LLC
2021-02-01
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| Series: | AIP Advances |
| Online Access: | http://dx.doi.org/10.1063/5.0043388 |