Investigation of isomorph-invariance in liquid methane by molecular dynamics simulation
In this paper, isomorph invariance of liquid methane is investigated by means of constant-NVT molecular dynamics simulations. According to the data extracted from simulations, equilibrium fluctuations show strong correlation between potential energy U and virial W. We also generated isomorph state p...
| Main Authors: | , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Isfahan University of Technology
2019-06-01
|
| Series: | Iranian Journal of Physics Research |
| Subjects: | |
| Online Access: | http://ijpr.iut.ac.ir/browse.php?a_code=A-10-2993-1&slc_lang=en&sid=1 |
| _version_ | 1819265734342082560 |
|---|---|
| author | L Separdar S Davatolhagh |
| author_facet | L Separdar S Davatolhagh |
| author_sort | L Separdar |
| collection | DOAJ |
| description | In this paper, isomorph invariance of liquid methane is investigated by means of constant-NVT molecular dynamics simulations. According to the data extracted from simulations, equilibrium fluctuations show strong correlation between potential energy U and virial W. We also generated isomorph state points and investigated invariance of certain thermodynamic, structural, and dynamical properties. The result show methane is a strongly correlated liquid for temperatures at and above 300K such that the specific heat, radial disturbution function, and diffusion are invariant for state points generated along an isomorph curve when expressed in reduced units. Hence by knowing these properties at one state point, they can be obtained for other isomorphic state points by simple rescaling. |
| first_indexed | 2024-12-23T20:50:05Z |
| format | Article |
| id | doaj.art-7b6978789efe45fc84ac080bd0d5f21e |
| institution | Directory Open Access Journal |
| issn | 1682-6957 2345-3664 |
| language | English |
| last_indexed | 2024-12-23T20:50:05Z |
| publishDate | 2019-06-01 |
| publisher | Isfahan University of Technology |
| record_format | Article |
| series | Iranian Journal of Physics Research |
| spelling | doaj.art-7b6978789efe45fc84ac080bd0d5f21e2022-12-21T17:31:42ZengIsfahan University of TechnologyIranian Journal of Physics Research1682-69572345-36642019-06-01191207212Investigation of isomorph-invariance in liquid methane by molecular dynamics simulationL Separdar0S Davatolhagh1 Department of Physics, Marvdasht Branch, Islamic Azad University, Marvdasht, Iran Department of Physics, College of sciences, Shiraz University, Shiraz, Iran In this paper, isomorph invariance of liquid methane is investigated by means of constant-NVT molecular dynamics simulations. According to the data extracted from simulations, equilibrium fluctuations show strong correlation between potential energy U and virial W. We also generated isomorph state points and investigated invariance of certain thermodynamic, structural, and dynamical properties. The result show methane is a strongly correlated liquid for temperatures at and above 300K such that the specific heat, radial disturbution function, and diffusion are invariant for state points generated along an isomorph curve when expressed in reduced units. Hence by knowing these properties at one state point, they can be obtained for other isomorphic state points by simple rescaling.http://ijpr.iut.ac.ir/browse.php?a_code=A-10-2993-1&slc_lang=en&sid=1Isomorph invarianceLiquid methaneMolecular dynamics simulation |
| spellingShingle | L Separdar S Davatolhagh Investigation of isomorph-invariance in liquid methane by molecular dynamics simulation Iranian Journal of Physics Research Isomorph invariance Liquid methane Molecular dynamics simulation |
| title | Investigation of isomorph-invariance in liquid methane by molecular dynamics simulation |
| title_full | Investigation of isomorph-invariance in liquid methane by molecular dynamics simulation |
| title_fullStr | Investigation of isomorph-invariance in liquid methane by molecular dynamics simulation |
| title_full_unstemmed | Investigation of isomorph-invariance in liquid methane by molecular dynamics simulation |
| title_short | Investigation of isomorph-invariance in liquid methane by molecular dynamics simulation |
| title_sort | investigation of isomorph invariance in liquid methane by molecular dynamics simulation |
| topic | Isomorph invariance Liquid methane Molecular dynamics simulation |
| url | http://ijpr.iut.ac.ir/browse.php?a_code=A-10-2993-1&slc_lang=en&sid=1 |
| work_keys_str_mv | AT lsepardar investigationofisomorphinvarianceinliquidmethanebymoleculardynamicssimulation AT sdavatolhagh investigationofisomorphinvarianceinliquidmethanebymoleculardynamicssimulation |