Zobrazeno 1 - 4
of 4
pro vyhledávání: '"Gloria Arlette Méndez Maldonado"'
Autor:
Carlos Ramírez García, Gloria Arlette Méndez-Maldonado, José Guillermo Méndez-Bermúdez, Edgar Núñez-Rojas
Solubility in water, free energy of solvation (ΔGsolv) and free energy of hydration (ΔGhyd) were determined for 86 organic liquids using Molecular Dynamics simulations in order to find out the relation among these properties. Both, correlation betw
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c79e7dbb8a2a38a30362fb559917c15b
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
Publikováno v:
Universidad Autónoma Metropolitana
UAM
Redalyc-UAM
Revista Mexicana de Física (México) Num.1 Vol.58
Scopus-Elsevier
Benemérita Universidad Autónoma de Puebla
BUAP
Redalyc-BUAP
UAM
Redalyc-UAM
Revista Mexicana de Física (México) Num.1 Vol.58
Scopus-Elsevier
Benemérita Universidad Autónoma de Puebla
BUAP
Redalyc-BUAP
"Molecular dynamics simulations are performed on a fluid at supercritical conditions to analyze the effect that the velocity of centre of mass (VCOM) of the system has on temperature and phase stability. Standard rescaling velocities and Nos´e-Hoove
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::4103d95763fe51da23559038350f1889
https://www.redalyc.org/articulo.oa?id=57023526008
https://www.redalyc.org/articulo.oa?id=57023526008