Modelling of potentials for interparticle interactions between methanol molecules
Peculiarities of interparticle interactions between methanol molecules in the methanol vapor are investigated. The bare potential is considered as a sum of repulsive, dispersive and electrostatic forces. It is supposed that H-bond is of electrostatic nature (the irreducible contribution caused by ov...
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| Format: | Article |
| Language: | English |
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Institute for Condensed Matter Physics
2017-12-01
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| Series: | Condensed Matter Physics |
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| Online Access: | https://doi.org/10.5488/CMP.20.43301 |
| _version_ | 1818842157311590400 |
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| author | N.P. Malomuzh M.V. Timofeev |
| author_facet | N.P. Malomuzh M.V. Timofeev |
| author_sort | N.P. Malomuzh |
| collection | DOAJ |
| description | Peculiarities of interparticle interactions between methanol molecules in the methanol vapor are investigated. The bare potential is considered as a sum of repulsive, dispersive and electrostatic forces. It is supposed that H-bond is of electrostatic nature (the irreducible contribution caused by overlapping of electronic shells is unessential). The dispersive interaction is approximated with London’s formula, the electrostatic interaction is modelled by a multipole expansion up to dipole-octupole contribution. The multipole moments are assumed to be equal to their experimental values or to quantum chemical calculations. The repulsion is modelled by power potential, whose parameters are fitted to the second virial coefficient and to the parameters of dimers. Along with the bare potential, the averaged potential of interparticle interaction is analyzed. It is shown that the repulsive potential has an exponent n=28. The multipole potential, presented in this paper, is scrupulously compared with the potential known as the OPLS. |
| first_indexed | 2024-12-19T04:37:31Z |
| format | Article |
| id | doaj.art-cf9b58afeb9c455dad65d4d5938d3af4 |
| institution | Directory Open Access Journal |
| issn | 1607-324X 2224-9079 |
| language | English |
| last_indexed | 2024-12-19T04:37:31Z |
| publishDate | 2017-12-01 |
| publisher | Institute for Condensed Matter Physics |
| record_format | Article |
| series | Condensed Matter Physics |
| spelling | doaj.art-cf9b58afeb9c455dad65d4d5938d3af42022-12-21T20:35:43ZengInstitute for Condensed Matter PhysicsCondensed Matter Physics1607-324X2224-90792017-12-012044330110.5488/CMP.20.43301Modelling of potentials for interparticle interactions between methanol moleculesN.P. MalomuzhM.V. TimofeevPeculiarities of interparticle interactions between methanol molecules in the methanol vapor are investigated. The bare potential is considered as a sum of repulsive, dispersive and electrostatic forces. It is supposed that H-bond is of electrostatic nature (the irreducible contribution caused by overlapping of electronic shells is unessential). The dispersive interaction is approximated with London’s formula, the electrostatic interaction is modelled by a multipole expansion up to dipole-octupole contribution. The multipole moments are assumed to be equal to their experimental values or to quantum chemical calculations. The repulsion is modelled by power potential, whose parameters are fitted to the second virial coefficient and to the parameters of dimers. Along with the bare potential, the averaged potential of interparticle interaction is analyzed. It is shown that the repulsive potential has an exponent n=28. The multipole potential, presented in this paper, is scrupulously compared with the potential known as the OPLS.https://doi.org/10.5488/CMP.20.43301methanolinteraction potential |
| spellingShingle | N.P. Malomuzh M.V. Timofeev Modelling of potentials for interparticle interactions between methanol molecules Condensed Matter Physics methanol interaction potential |
| title | Modelling of potentials for interparticle interactions between methanol molecules |
| title_full | Modelling of potentials for interparticle interactions between methanol molecules |
| title_fullStr | Modelling of potentials for interparticle interactions between methanol molecules |
| title_full_unstemmed | Modelling of potentials for interparticle interactions between methanol molecules |
| title_short | Modelling of potentials for interparticle interactions between methanol molecules |
| title_sort | modelling of potentials for interparticle interactions between methanol molecules |
| topic | methanol interaction potential |
| url | https://doi.org/10.5488/CMP.20.43301 |
| work_keys_str_mv | AT npmalomuzh modellingofpotentialsforinterparticleinteractionsbetweenmethanolmolecules AT mvtimofeev modellingofpotentialsforinterparticleinteractionsbetweenmethanolmolecules |