Zobrazeno 1 - 2
of 2
pro vyhledávání: '"José Abundio Daniel Alva-Tamayo"'
Autor:
José Guillermo Méndez-Bermúdez, Iván Guillén-Escamilla, Gloria Arlette Méndez-Maldonado, José Abundio Daniel Alva-Tamayo
We report the improvement of five argon force fields by scaling Lennard-Jones 6–12 potential (LJP) energy (ϵ) and distance (σ) parameters to reproduce liquid-vapor phase diagram and surface tension simultaneously, with molecular dynamics. Origina
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::22fc83a1f9c4ae4ed5dfc0bc05900893
http://arxiv.org/abs/2201.08155
http://arxiv.org/abs/2201.08155
Autor:
Jose Guillermo Mendez-Bermúdez, Iván Guillén-Escamilla, Gloria Arlette Méndez-Maldonado, José Abundio Daniel Alva-Tamayo
Publikováno v:
Journal of molecular modeling. 28(6)
A new force field for 1-propanol, in the united and all atom models, has been obtained by combining two different empirical methodologies. The first was developed by scaling atom charges, and Lennard-Jones parameters to fit the dielectric constant, s
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9505dbeef3f76e438cad3bc9642c2d3c
https://pubmed.ncbi.nlm.nih.gov/35524928
https://pubmed.ncbi.nlm.nih.gov/35524928
