相关论文: Diffusion coefficient and shear viscosity of rigid…
With an ever-increasing interest in water properties, many intermolecular force fields have been proposed to describe the behavior of water. Unfortunately, good models for liquid water usually cannot provide simultaneously an accurate…
The effect of the applied trajectory length on the convergence of the static dielectric constant and the self-diffusion coefficient were examined for the SPC/E water model in the NVT ensemble with different system size at 293 K. Very long…
A microscopic model able to describe simultaneously the dynamic viscosity and the self-diffusion coefficient of fluids is presented. This model is shown to emerge from the introduction of fractional calculus in a usual model of condensed…
We investigate the temperature dependence of thermodynamic (density, isobaric heat capacity), dynamical (self-diffusion coefficient, shear viscosity), and dielectric properties of several water models, the commonly employed TIP3P water…
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…
It is demonstrated that self-diffusion and shear viscosity data for the TIP4P/Ice water model reported recently [L. Baran, W. Rzysko and L. MacDowell, J. Chem. Phys. {\bf 158}, 064503 (2023)] obey the microscopic version of the…
In the last decades a large effort has been devoted to the study of water confined in hydrophobic geometries at the nanoscale (tubes, slit pores), because of the multiple technological applications of such systems, ranging from drugs…
A quantitative relationship between the diffusion coefficient $D$ of a tagged particle in a liquid and the entropy $S$ of that liquid has long been sought, as it would allow entropy to be inferred directly from diffusion measurements and…
We have investigated temperature trends of the microscopic structure of the SPC/E and TIP4P-Ew water models in terms of the pair distribution functions, coordination numbers, the average number of hydrogen bonds, the distribution of bonding…
Among the numerous anomalies of water, the acceleration of dynamics under pressure is particularly puzzling. Whereas the diffusivity anomaly observed in experiments has been reproduced in several computer studies, the parallel viscosity…
The performance of several popular water models (TIP3P, TIP4P, TIP5P and TIP4P/2005) is analysed. For that purpose the predictions for ten different properties of water are investigated, namely: 1. vapour-liquid equilibria (VLE) and…
We perform molecular dynamics simulations using the extended simple point charge SPC/E water model in order to investigate the dynamical behavior of supercooled-stretched water. We focus on the behavior of the translational diffusion…
In this paper we propose the Ising model to study the propagation of water in 2 dimensional (2D) petroleum reservoir in which each bond between its pores has the probability $p$ of being activated. We analyze the water movement pattern in…
The diffusion coefficient of a circular shaped inclusion in a liquid membrane is investigated by taking into account the interaction between membranes and bulk solvents of arbitrary thickness. As illustrative examples, the diffusion…
Fundamental thermodynamics and an earlier elastic solid-state point defect model [P. Varotsos and K. Alexopoulos, Phys. Rev B 15, 4111 (1977); 18, 2683 (1978)] are employed to formulate an analytical second-order polynomial function…
A highly diluted aqueous solution of histamine was studied by molecular dynamics using the TIP3P and SPC/E water models. It was shown that the local structure of the solution around histamine is determined by local Coulomb interactions and…
Numerous studies have identified large quantum mechanical effects in the dynamics of liquid water. In this paper, we suggest that these effects may have been overestimated due to the use of rigid water models and flexible models in which…
A large number of water models exists for molecular simulations. They differ in the ability to reproduce specific features of real water instead of others, like the correct temperature for the density maximum or the diffusion coefficient.…
The model Tip4p/{\epsilon} 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 this system the density versus temperature at…
[ This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. This article appeared in The Journal of Chemical Physics, 157, 024504 (2022) and may be found at:…