Zobrazeno 1 - 10
of 10
pro vyhledávání: '"Jose Guillermo Mendez-Bermúdez"'
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
Autor:
Marcos Isaac Vázquez-Sánchez, Jose Guillermo Mendez-Bermúdez, Hector Dominguez, Marlene Ríos-López
Actual CTAB and SB3-12 surfactant force field models fail to reproduce one of the most important thermodynamic property of those molecules, the surface tension. Molecular dynamics simulations were conducted to construct new force fields of the cation
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::61d2af6b571562a9c68a9e6c7ff017f1
Autor:
Sándor Guba, László Pusztai, Jose Guillermo Mendez-Bermúdez, Hector Dominguez, Barnabás Horváth, István Szalai
Publikováno v:
Journal of Molecular Liquids. 219:354-358
The dielectric constant of pure 1-propanol, as well as of its mixtures with water, has been determined experimentally, as a function of temperature and composition. In parallel, molecular dynamics simulations, using united atom (UA) and all atom (AA)
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c30c1c7d941e9a560ec9e71a83203d42
https://doi.org/10.1016/j.molliq.2016.02.053
https://doi.org/10.1016/j.molliq.2016.02.053
Autor:
José Alejandre, Alexander Pérez de la Luz, Jose Guillermo Mendez-Bermúdez, Jorge Alberto Aguilar-Pineda
Publikováno v:
Journal of chemical theory and computation. 14(11)
The Hirshfeld charges are linearly increased to reproduce the experimental dielectric constant of 10 polar solvents having values between 13 (pyridine) and 182 ( N-methylformamide). The OPLS/AA force field is used to obtain the new parameters. The su
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::bc198fbef2c59c54827f604ea458968e
https://pubmed.ncbi.nlm.nih.gov/30278120
https://pubmed.ncbi.nlm.nih.gov/30278120
Publikováno v:
The journal of physical chemistry. B. 122(16)
Molecular dynamics simulations were carried out to obtain new force field parameters of two most commonly used anionic surfactants: sodium dodecyl sulfate and alpha olefin sulfonate. The present united atom models, of those surfactants, fail to repro
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f206227810cf1757191f7b398494c378
https://pubmed.ncbi.nlm.nih.gov/29613796
https://pubmed.ncbi.nlm.nih.gov/29613796
Publikováno v:
Journal of Molecular Liquids. 200:465-473
Molecular dynamics simulations of decane molecules adsorbed on a graphite substrate were carried out to study removal of alkanes from the solid surface by using two surfactants. Three different systems were prepared to understand, from the molecular
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e8e313afad126b918c304c55ff16aec2
https://doi.org/10.1016/j.molliq.2014.11.023
https://doi.org/10.1016/j.molliq.2014.11.023
Publikováno v:
Journal of Molecular Modeling. 22
Coarse-grained dynamical simulations have been performed to investigate the behavior of a surfactant micelle in the presence of six different alcohols: hexanol, octanol, decanol, dodecanol, tetradecanol, and hexadecanol. The self-assembly of sodium d
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0a6d52b95e828e9f9808f4e11706c8e0
https://doi.org/10.1007/s00894-015-2904-x
https://doi.org/10.1007/s00894-015-2904-x
Publikováno v:
physica status solidi (b). 255:1800215
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::94725687c0e54fd108baa98d7095ba49
https://doi.org/10.1002/pssb.201800215
https://doi.org/10.1002/pssb.201800215
Publikováno v:
Physica A: Statistical Mechanics and its Applications. 389:1819-1828
The dynamics of a degree of freedom associated to an axial vector in contact with a heat bath is decribed by means of a probability distribution function obeying a Fokker-Planck equation. The equation is derived by using mesoscopic non-equilibrium th
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5ffd9c5b389eb57bea56d1b1fb6b902e
https://doi.org/10.1016/j.physa.2009.12.058
https://doi.org/10.1016/j.physa.2009.12.058
Mesoscopic non-equilibrium thermodynamics is used to formulate a model describing non-homogeneous and non-Debye dielectric relaxation. The model is presented in terms of a Fokker-Planck equation for the probability distribution of non-interacting pol
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d2adb873978fa8473446817bfaa24f24