Related papers: Hydration of methanol in water. A DFT-based molecu…
In this work we present the dielectric behavior of water with a novel flexible model that improved all three sites water models Different concentrations of the ionic liquid 1- butyl-3-methylimidazolium [bmim]…
An open question is whether the liquid and glassy phases of water are thermodynamically distinct or continuous. Here we address this question using molecular dynamics simulations in comparison with neutron scattering experiments to study…
Methanol is a key species in astrochemistry since it is the most abundant organic molecule in the ISM and is thought to be the mother molecule of many complex organic species. Estimating the deuteration of methanol around young protostars…
The DNA double helix is a polyanionic macromolecule that in water solutions is neutralized by metal ions (counterions). The property of the counterions to stabilize the water network (positive hydration) or to make it friable (negative…
The impact of hydration on the reorientational dynamics of the deep eutectic solvent (DES) ethaline, a 2:1 molar mixture of ethylene glycol and choline chloride was studied. Its overall response was explored by means of shear mechanical…
We have studied the breakup and subsequent fluid flow in very thin films of partially wetting liquid on solid substrates, using molecular dynamics simulations. The liquid is made of short chain molecules interacting with Lennard-Jones…
The combustion of liquid fuels emulsified with water have long generated interest in the internal combustion engine research community. Typically, these fuels consist of small quantities of water emulsified with ultrasonification or other…
Theoretical calculations based on density functional theory have made significant contributions to our understanding of metal oxides, their surfaces, and the binding of molecules at these surfaces. In this paper we investigate the binding…
Water interactions with organic surfaces are of central importance in biological systems and many Earth system processes. Here we describe experimental studies of water collisions and uptake kinetics on liquid and solid butanol from 160 to…
Series of molecular dynamics simulations for 2-propanol-water mixtures, as a function of temperature (between freezing and room temperature) and composition (xip= 0, 0.5, 0.1 and 0.2) have been performed for temperatures reported in the…
We study compressible fluid flow in narrow two-dimensional channels using a novel molecular dynamics simulation method. In the simulation area, an upstream source is maintained at constant density and temperature while a downstream…
We carry out Monte-Carlo simulation to study deuterium enrichment of interstellar grain mantles under various physical conditions. Based on the physical properties, various types of clouds are considered. We find that in diffuse cloud…
Isotopic fractionation is a very powerful tool to follow the evolution of material from one stage to the next in the star-formation process. Pre-stellar cores exhibit some of the highest levels of deuteration because their physical…
Graphene-water interaction has been under scrutiny ever since graphene discovery and realization of its exceptional properties. Several computational and experimental reports exist that have tried to look into the interactions involved,…
We investigate the solvation of methane and methane decorated with charges in spherically confined water droplets. Free energy profiles for a single methane molecule in droplets, ranging in diameter D, from 1 to 4 nm, show that the droplet…
Methanol is a potentially important impurity in subsurface oceans on Titan and Enceladus. We report measurements of the freezing of methanol-water samples at pressures up to 350~MPa using a volumetric cell with sapphire windows. For low…
We use molecular dynamics simulations to study the evaporation of particle-laden droplets on a heated surface. The droplets are composed of a Lennard-Jones fluid containing rigid particles which are spherical sections of an atomic lattice,…
We investigate the curvature-dependence of water dynamics in the vicinity of hydrophobic spherical solutes using molecular dynamics simulations. For both, the lateral and perpendicular diffusivity as well as for H-bond kinetics of water in…
We investigate the structural properties of liquid water at near ambient conditions using first-principles molecular dynamics simulations based on a semilocal density functional augmented with nonlocal van der Waals interactions. The…
We present a systematic, top-down, thermodynamic parametrization scheme for dissipative particle dynamics (DPD) using water-octanol partition coefficients, supplemented by water-octanol phase equilibria and pure liquid phase density data.…