相关论文: Improved general-purpose five-point model for wate…
Understanding the pressure-dependent dielectric properties of water is crucial for a wide range of scientific and practical applications. In this study, we employ a deep neural network trained on density functional theory data to…
We investigate the properties of water along the liquid/vapor coexistence line in the supercooled regime down to the no-man's land. Extensive molecular dynamics simulations of the TIP4P/2005 liquid/vapor interface in the range 198 -- 348 K…
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…
Using molecular dynamics simulations we compute the elastic constants of ice I$_h$ for a set of 8 frequently used semi-empirical potentials for water, namely the rigid-molecule SPC/E, TIP4P, TIP4P2005, TIP4P/Ice and TIP5P models, the…
Isothermal-isobaric molecular dynamics simulations are used to examine the microscopic structure and some properties of water-methanol liquid mixture. The TIP4P/2005 and SPC/E water models are combined with the united atom TraPPE and the…
Transition intensities for small molecules such as water and CO$_2$ can now be computed with such high accuracy that they are being used to systematically replace measurements in standard databases. These calculations use high accuracy ab…
The absolute-scale electronic energetics of liquid water and aqueous solutions, both in the bulk and at associated interfaces, are the central determiners of water-based chemistry. However, such information is generally experimentally…
Ice-water, water-vapor interfaces and ice surface are studied by molecular dynamics simulations with the SPC/E model of water molecules having the purpose to estimate the profiles of electrostatic potential across the interfaces. We have…
Dipolar susceptibility of interfacial water and the corresponding interface dielectric constant were calculated from numerical molecular dynamics simulations for neutral and charged states of buckminsterfullerene C$_{60}$. Dielectric…
The surface of a polar liquid presents a special environment for the solvation and organization of charged solutes, which differ from bulk behaviors in important ways. These differences have motivated many attempts to understand…
We report on an extensive study of the viscosity of liquid water at near-ambient conditions, performed within the Green-Kubo theory of linear response and equilibrium ab initio molecular dynamics (AIMD), based on density-functional theory…
The liquid-vapor critical behavior of water is strongly influenced by both ionic solutes and confinement. Molecular dynamics simulations of aqueous NaCl solutions using the TIP4P/2005 water model and the Madrid-2019 ion parameters reveal a…
A first-principles approach is demonstrated to calculate the relationship between aqueous semiconductor interface structure and energy level alignment. The physical interface structure is sampled using density functional theory based…
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…
We investigate the dynamics of the extended simple point charge (SPC/E) model of water in the supercooled region. The dynamics at negative pressures show a minimum in the diffusion constant $D$ when the density is decreased at constant…
Thermodynamic properties of liquid water as well as hexagonal (Ih) and cubic (Ic) ice are predicted based on density functional theory at the hybrid-functional level, rigorously taking into account quantum nuclear motion, anharmonic…
We present a novel approach for solving the shallow water equations using a discontinuous Galerkin spectral element method. The method we propose has three main features. First, it enjoys a discrete well-balanced property, in a spirit…
We studied dielectric properties of nano-sized liquid water samples confined in polymerized silicates MCM-41 characterized by the porous sizes \sim 3-10nm. We report the direct measurements of the dielectric constant by the dielectric…
We explored the composition dependence of a rather comprehensive set of properties of liquid water-ethanol mixtures by using the isobaric-isothermal molecular dynamics computer simulations. The united atom non-polarizable model from the…
A parameterization strategy for molecular models on the basis of force fields is proposed, which allows a rapid development of models for small molecules by using results from quantum mechanical (QM) ab initio calculations and thermodynamic…