Related papers: Self-diffusion and shear viscosity for the TIP4P/I…
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…
The isotope effect in the melting temperature of ice Ih has been studied by free energy calculations within the path integral formulation of statistical mechanics. Free energy differences between isotopes are related to the dependence of…
Transport properties of liquid methanol and ethanol are predicted by molecular dynamics simulation. The molecular models for the alcohols are rigid, non-polarizable and of united-atom type. They were developed in preceding work using…
A computer adapted theory for self-consistent calculations of the wavevector- and frequency-dependent dielectric constant for interaction site models of polar systems is proposed. A longitudinal component of the dielectric constant is…
We examine five different popular rigid water models (SPC, SPCE, TIP3P, TIP4P and TIP5P) using MD simulations in order to investigate the hydrophobic hydration and interaction of apolar Lennard-Jones solutes as a function of temperature in…
Via molecular dynamics simulations we study ICE formation in the TIP4P/Ice model that is known to describe structure and dynamics in various phases of WATER accurately. For this purpose well equilibrated configurations from different…
Equilibrium molecular dynamics simulation and the Green-Kubo formalism were used to calculate self-diffusion coefficient, shear viscosity, and thermal conductivity for 38 different dipolar two-center Lennard-Jones fluids along the bubble…
Ice Ih has been studied by path-integral molecular dynamics simulations, using the effective q-TIP4P/F potential model for flexible water. This has allowed us to analyze finite-temperature quantum effects in this solid phase from 25 to 300…
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…
Methanol-water liquid mixtures have been investigated by high-energy synchrotron X-ray and neutron diffraction at low temperatures. We are thus able to report the first complete sets of both X-ray and neutron weighted total scattering…
In this work the high pressure region of the phase diagram of water has been studied by computer simulation by using the TIP4P/2005 model of water. Free energy calculations were performed for ices VII and VIII and for the fluid phase to…
Detailed calculations of the transport coefficients of a recently introduced particle-based model for fluid dynamics with a non-ideal equation of state are presented. Excluded volume interactions are modeled by means of biased stochastic…
The striking behavior of water has deserved it to be referred to as an "anomalous" liquid. The water anomalies are greatly amplified in metastable (supercooled/stretched) regions. This makes difficult a complete experimental description…
The existence of coefficients for diffusion, viscosity and thermal conductivity is examined for two-dimensional (2D) liquids. Equilibrium molecular dynamics simulations are performed using a Yukawa potential, and the long-time behavior of…
Describing the interactions of water molecules is one of the most common, yet critical, tasks in molecular dynamics simulations. Because of its unique properties, hundreds of attempts have been made to construct an ideal interaction…
To predict the radiative forcing of clouds it is necessary to know the rate with which ice homogeneously nucleates in supercooled water. Such rate is often measured in drops to avoid the presence of impurities. At large supercooling small…
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…
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…
Molecular dynamic simulations were performed for ice Ih with a free surface. The simulations were carried out at several temperatures and each run lasted more than 7ns. At high temperatures the ice melts. It is demonstrated that the melting…
We present a theoretical study of transport properties of a liquid comprised of particles uist1:/home/sokrates/egorov/oldhome/Pap41/Submit > m abs.tex We present a theoretical study of transport properties of a liquid comprised of particles…