Related papers: Homogeneous SPC/E water nucleation in large molecu…
In this work, we evaluate by means of computer simulations the rate for ice homogeneous nucleation for several water models such as TIP4P, TIP4P/2005,TIP4P/ICE, and mW (following the same procedure as in Sanz et al. [J. Am. Chem. Soc.135,…
We investigate the nucleation of carbon dioxide (CO$_2$) hydrates from carbon dioxide aqueous solutions by means of molecular dynamics simulations using the TIP4P/Ice and the TraPPE models for water and CO$_2$ respectively. We work at 400…
We have performed a series of simulations of clusters of galaxies on the basis of the smoothed particle hydrodynamics technique in a spatially-flat cold dark matter universe with $\Omega=0.3$, $\lambda=0.7$, and H_0=70 km/s/Mpc as one of…
Ice nucleation is a process of great relevance in physics, chemistry, technology and environmental sciences, much theoretical and experimental efforts have been devoted to its understanding, but still it remains a topic of intense research.…
The conventional theory of homogeneous and heterogeneous nucleation in a supersaturated vapor is tested by Monte Carlo simulations of the lattice gas (Ising) model with nearest-neighbor attractive interactions on the simple cubic lattice.…
We present molecular dynamics simulations of the SPC/E model of water to probe the dynamic properties at temperatures from 350 K down to 190 K and pressures from 2.5GPa (25kbar) down to -300MPa (-3kbar). We compare our results with those…
Molecular dynamics (MD) simulation is applied to the condensation process of supersaturated vapors of methane, ethane, and carbon dioxide. Simulations of systems with up to a million particles were conducted with a massively parallel MD…
Coulomb interactions are present in a wide variety of all-atom force fields. Spherical truncations of these interactions permit fast simulations but are problematic due to their incorrect thermodynamics. Herein we demonstrate that simple…
Heterogeneous multiscale methods (HMM) combine molecular accuracy of particle-based simulations with the computational efficiency of continuum descriptions to model flow in soft matter liquids. In these schemes, molecular simulations…
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…
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.…
Introduction of polarizability in classical molecular simulations holds the promise to increase accuracy as well as prediction power to computer modeling. To introduce polarizability in a straight-forward way one strategy is based on Drude…
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…
The temperature equilibration rate in dense hydrogen (for both T_{i}>T_{e} and T_i<T_e) has been calculated with molecular dynamics simulations for temperatures between 10 and 600 eV and densities between 10^{20}/cc to 10^{24}/cc. Careful…
We use computer simulations to investigate the effect of salt on homogeneous ice nucleation. The melting point of the employed solution model was obtained both by direct coexistence simulations and by thermodynamic integration from previous…
Estimating the homogeneous ice nucleation rate from undercooled liquid water is at the same time crucial for understanding many important physical phenomena and technological applications, and challenging for both experiments and theory.…
Over the last number of years several simulation methods have been introduced to study rare events such as nucleation. In this paper we examine the crystal nucleation rate of hard spheres using three such numerical techniques: molecular…
Simulating liquid water to an accuracy that matches its wealth of available experimental data requires both precise electronic structure methods and reliable sampling of nuclear (quantum) motion. This is challenging because applying the…
Reverse Monte Carlo modeling of liquid water, based on one neutron and one X-ray diffraction data set, applying also the most popular interatomic potential for water, SPC/E, has been performed. The strictly rigid geometry of SPC/E water…
The SAFT-0 is an equation of state (EOS) that considers the effects of molecular association based on the statistical association fluid theory (SAFT). This EOS recently showed relatively successful calculations of the phase-equilibrium…