arXiv subjects

Raúl Fuentes-Azcatl

Publications and source records attributed to Raúl Fuentes-Azcatl.

8 recordsLinked to original sources

arXiv2024

Dielectric and Structural Study of Water with Various NaCl Concentrations via Molecular Dynamics

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/$ε_{Flex}$ model, which offers an enhanced reproduction of various properties compared to other flexible models and non-polarisable rigid models. This includes improvements in the prediction of the infrared spectrum. For the ions, we utilise two distinct models: NaCl/Madrid and NaCl/$ε$, allowing for a comparative analysis of their impact on the system's behaviour.

cond-mat.stat-mech↗

arXiv2024

Dielectric Properties of Water: A Molecular Dynamics Study on the Effects of Molecule Count and Cutoff Radius

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. Among these systems, water is a prominent subject of investigation. Understanding the impact of the number of molecules and the optimal cutoff radius is essential in order to determine the parameters. This study investigates the dielectric properties of H2O in relation to both the number of molecules and the cutoff radius within the simulation cell. We employ the flexible water model FBA/$ε$, known for its improved accuracy in reproducing water properties across various thermodynamic states. We range from 60 to 1372 molecules and use cutoff radius from 6 nm to 1.2 nm, encompassing a wide range of calculations to assess their impact on the simulation results, including critical properties like the dielectric constant, density, and phase change enthalpy.

cond-mat.stat-mech↗

arXiv2023

Novel force field of [Bmim][Nf$_2$T] and its tranferability in a mixture with water

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 εforce field, the acronym IL/εis used to refer to this ionic liquid. This new force field reproduces the dielectric constant, the density, and the entalphy of vaporization, with an error of less than 3%, being posible to generate new force fields for ionic liquids, based on the flexibility of the molecule. In addition, a study of the [Bmim][Nf$_2$T]-H$_2$O mixture is performed from pure IL to pure water, passing through various concentrations.

cond-mat.soft↗

arXiv2022

Water inside charged nanoslits: Structure and Dielectric study with a novel water model FAB/$ε$

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. How the water molecules are structured under this type of electrical confinement is studied with two force fields of water, the three-site water models here used are the SCP/$ε$ and the FAB/$ε$, the first is a rigid model that improves the SPC model and the second is a flexible model that improves all the force fields of three sites non-polarizables and flexibles.

cond-mat.soft↗

arXiv2022

Dielectric and thermodynamic study of Carbon dioxide (CO$_2$) - methanol (CH$_3$OH) mixture

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 comparison of two carbon dioxide models and three methanol models is made, where the CO2/$ε$ model reproduces and improves the dielectric constant and for the methanol the TraPPE 2015 and MeOH-4P models improve the dielectric constant $ε$, the surface tension γ , and the liquid density \r{ho} of the pure liquid at T=298.15 K and p=1 bar.

cond-mat.soft↗

arXiv2021

Dielectric behavior of Water in [bmim] [Tf 2 N] room-temperature Ionic Liquid, molecular dynamic study

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 N] with water was investigated. The study was performed by molecular dynamics simulations using three water models, being two non-polarizable 3-site SPC/E and SPC/e, and a novel flexible 3-site FAB/epsilon model. Systematic thermodynamics, dynamical and dielectric properties were investigated, such as density, diffusion coefficient, heat of vaporization Delta-Hvap, and surface tension at 300 K and 1 bar. We extrapolated the experimental molar fraction of the mixtures and a pattern change for all properties was observed, evidencing the phase separation previously reported by experimental data. The results also display the dielectric effect of the system on the calculated properties.

cond-mat.mtrl-sci↗

arXiv2020

Flexible model of water based on the dielectric and electromagnetic spectrum properties : TIP4P/$ε$ Flex

The Infrared Spectrum is used as an experimental data target, to improved the TIP4P/$ε$, adding harmonic potential U(r) in all bonds and harmonic potential U(θ) in the angle formed by the hydrogens and oxygen atoms of the water molecule. The flexibility in the molecule gives the ability of the water molecules to change, around different temperatures and pressures, their structure and in the bulk liquid the distribution of the dipole moment. This distribution helps to reproduce better the experimental data that the rigid models can not describe. The rigid water models of 3 and 4 sites have limitations to describe all the experimental properties, and is because can not take on how the dipole moment is distributed of dipole moment around the different thermodynamics phases. The new flexible TIP4P/$ε$ Flex water model is compared to the improve models of TIP4P and OPC model.

physics.chem-ph↗

arXiv2018

Flexible Bond and Angle, FBA/epsilon model of water

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 and dielectric constant of water at at 1 bar at 240K and the dipole moment of minimum density. The FBA/epsilon reproduces the experimental values of structural, thermodynamic and the phase behavior of water in a wide range of temperatures with better accuracy than atomistic and other flexible models. We expect that this new approach would be suitable for studying water solutions.

physics.comp-ph↗