1 citations · 1 across the 7 of their papers we have counts for
8 papers
Numerical Prediction of NaCl Solubility in Water Using the TIP4P/05 Water Model NaCl/Madrid
Raúl Fuentes-Azcatl
The solid-liquid equilibrium and solubility of NaCl in water were investigated using molecular dynamics simulations with the NaCl/Madrid force field and the TIP4P/05 water model. P…
Dielectric and Structural Study of Water with Various NaCl Concentrations via Molecular Dynamics
Raúl Fuentes-Azcatl
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 TIP4…
Dielectric Properties of Water: A Molecular Dynamics Study on the Effects of Molecule Count and Cutoff Radius
Raúl Fuentes-Azcatl
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 w…
Dielectric behavior of Water in [bmim] [Tf 2 N] room-temperature Ionic Liquid, molecular dynamic study
Raúl Fuentes-Azcatl, Gabriel J. C. Araujo, Tuanan C. Lourenço +3
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- buty…
Prediction of experimental properties of CO , improving actual force fields
Raul Fuentes-Azcatl, Hector Dominguez
Most of the existing classical CO models fail to reproduce some or many experimental properties such as surface tension, vapor pressure, density and dielectric constant at diff…
Potassium bromide, KBr/ε : New Force Field
Raul Fuentes-Azcatl, Marcia C. Barbosa
The correct description of the ionic interaction and stable equilibrium of the simulations of biomolecular structure, dynamics, folding, catalysis, and function, an accurate model…
Thermodynamic and dynamic anomalous behavior in the TIP4P/ε water model
Raul Fuentes-Azcatl, Marcia C. Barbosa
The model Tip4p/ε for water is tested for the presence of thermodynamic and dy- namic anomalies. Molecular dynamic simulations for this model were performed and we show that for th…
Sodium Chloride, NaCl/ε : New Force Field
Raul Fuentes-Azcatl, Marcia C. Barbosa
A new computational model for Sodium Chloride, the NaCl/ε, is proposed. The Force Fields employed here for the description of the NaCl is based on a set of radial particle-particle…