相关论文: Improved general-purpose five-point model for wate…
We review recent results of molecular dynamics simulations of two models of liquid water, the extended simple point charge (SPC/E) and the Mahoney-Jorgensen transferable intermolecular potential with five points (TIP5P), which is closer to…
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…
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 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 study the TIP5P water model proposed by Mahoney and Jorgensen, which is closer to real water than previously-proposed classical pairwise additive potentials. We simulate the model in a wide range of deeply supercooled states and find (i)…
Efficient large-scale computer simulations of aqueous solutions require the use of accurate but simple empirical force fields for water. However, the complexity of these systems evidences the difficulties in describing solution properties…
The so-called thermodynamic anomalies of water form an integral part of the peculiar behaviour of this both important and ubiquitous molecule. In this paper our aim is to establish whether the recently proposed TIP4P/2005 model is capable…
Simplified, classical models of water are an integral part of atomistic molecular simulations, especially in biology and chemistry where hydration effects are critical. Yet, despite several decades of effort, these models are still far from…
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…
Water is a notoriously difficult substance to model both accurately and efficiently. Here, we focus on descriptions with a single coarse-grained particle per molecule using the so-called Approximate Non-Conformal (ANC) and generalized…
A new empirical potential for efficient, large scale molecular dynamics simulation of water is presented. The HIPPO (Hydrogen-like Intermolecular Polarizable POtential) force field is based upon the model electron density of a hydrogen-like…
We present a critical comparison of the dielectric properties of three models of water - TIP4P/2005, TIP4P/2005f and TTM3F. Dipole spatial correlation is measured using the distance dependent Kirkwood function along with one dimensional and…
Twenty years ago Poole et al. (Nature 360, 324, 1992) suggested that the anomalous properties of supercooled water may be caused by a critical point that terminates a line of liquid-liquid separation of lower-density and higher-density…
In this paper we investigate the possibility to detect the hypothesized liquid-liquid critical point of water in supercooled aqueous solutions of salts. Molecular dynamics computer simulations are conducted on bulk TIP4P water and on an…
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…
In spite of a large number of papers published in the last twenty years in the literature, the basic model of liquid water is still controversial. We have measured the dielectric permittivity of pure water and aqueous chlorides solutions in…
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…
With a view to a better understanding of the influence of atomic quantum delocalisation effects on the phase behaviour of water, path integral simulations have been undertaken for almost all of the known ice phases using the TIP4P/2005…
A transferable potential energy function for describing the interaction between water molecules is presented. The electrostatic interaction is described rigorously using a multipole expansion. Only one expansion center is used per molecule…
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.…