Zobrazeno 1 - 10
of 301
pro vyhledávání: '"A. Azcatl"'
Autor:
Fuentes-Azcatl, Raúl
Specifically, we examine concentrations from [NaCl]=1m to [NaCl]=6m, where 6.1m represents the solubility threshold of NaCl in H2O. For the water model, we employ the flexible TIP4P/$\epsilon_{Flex}$ model, which offers an enhanced reproduction of va
Externí odkaz:
http://arxiv.org/abs/2410.18782
Autor:
Fuentes-Azcatl, Raúl
Currently, the study of systems confined within various materials, such as graphene and graphene oxide, for diverse applications such as water desalination, metal separation from water, battery cells, and high-efficiency capacitors, is very common. A
Externí odkaz:
http://arxiv.org/abs/2405.14729
In this work, a new force field is presented for the ionic liquid 1-butyl-3-methylimidazolium-bis(trifluoromethylsulfonyl)imide, [Bmim][Nf$_2$T]. As a part of the \epsilon force field, the acronym IL/\epsilon is used to refer to this ionic liquid. Th
Externí odkaz:
http://arxiv.org/abs/2305.14769
In this work, the dielectric behavior of water inside charged nanoslit of graphene is studied to analized the water molecules under electrical confinement; through polarizing the nanoslit of graphene, creating an electric field inside the nanopore. H
Externí odkaz:
http://arxiv.org/abs/2208.05619
In this paper is calculated and analyzed the dielectric behavior of carbon dioxide - methanol mixture and evaluate how the correct reproduction of the electrical properties of this molecules influences in the mixture of these two substances. A compar
Externí odkaz:
http://arxiv.org/abs/2203.05498
Autor:
Fuentes-Azcatl, Raúl, Araujo, Gabriel J. C., Lourenço, Tuanan C., Costa, Cauê T. O. G., Carneiro, José Walkimar de M., Costa, Luciano T.
In this work we present the dielectric behavior of water with a novel flexible model that improved all three sites water models Different concentrations of the ionic liquid 1- butyl-3-methylimidazolium [bmim] bis(trifluoromethanesulfonyl)imide [Tf 2
Externí odkaz:
http://arxiv.org/abs/2104.05083
Autor:
Fuentes-Azcatl, Raúl
The Infrared Spectrum is used as an experimental data target, to improved the TIP4P/$\epsilon$, adding harmonic potential U(r) in all bonds and harmonic potential U({\theta}) in the angle formed by the hydrogens and oxygen atoms of the water molecule
Externí odkaz:
http://arxiv.org/abs/2012.04769
Publikováno v:
In Journal of Molecular Liquids 1 December 2023 391 Part B
Most of the existing classical CO$_2$ models fail to reproduce some or many experimental properties such as surface tension, vapor pressure, density and dielectric constant at difference thermodynamic conditions. Therfore, it is proposed a new comput
Externí odkaz:
http://arxiv.org/abs/1904.10655
We propose a new flexible force field for water. The model in addition to the Lennard-Jones and electrostatic parameters, includes the flexibility of the OH bonds and angles. The parameters are selected to give the experimental values of the density
Externí odkaz:
http://arxiv.org/abs/1807.03460