Zobrazeno 1 - 3
of 3
pro vyhledávání: '"Rakan Al-Salman"'
Publikováno v:
AIP Advances, Vol 8, Iss 7, Pp 075321-075321-18 (2018)
Thermodynamic, dynamical, and structural properties of ethanol are numerically studied using two ethanol models: TraPPE-UA and OPLS-AA. These properties are computed with temperatures ranging from 200K to 300K, with steps of 10K, and also with differ
Externí odkaz:
https://doaj.org/article/c7d1ebf38be7478b877dd8009c0c2d92
Publikováno v:
Journal of Molecular Liquids. 296:111914
Molecular dynamic simulations have been carried out to examine the possibility of reproducing the well-known properties of liquid methanol. In this work, nine different models of methanol (J1, J2, H1, H2, B3, L1, GROMOS96, TraPPE-UA and OPLS-AA) have
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::438dde7256e24a88ce5d0e592d27120b
https://doi.org/10.1016/j.molliq.2019.111914
https://doi.org/10.1016/j.molliq.2019.111914
Publikováno v:
AIP Advances, Vol 8, Iss 6, Pp 065203-065203-21 (2018)
AIP Advances, Vol 8, Iss 7, Pp 075321-075321-18 (2018)
AIP Advances, Vol 8, Iss 7, Pp 075321-075321-18 (2018)
Two intermolecular potential models of methanol (TraPPE-UA and OPLS-AA) have been used in order to examine their validity in reproducing the selected structural, dynamical, and thermodynamic properties in the unary and binary systems. These two model
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2e9cc9bed58c1878c120c35f729b301d
https://doi.org/10.1063/1.5025575
https://doi.org/10.1063/1.5025575