The sedimentation of an initially inhomogeneous distribution of hard-sphere colloids confined in a slit is simulated using the multi-particle collision dynamics scheme which takes into account hydrodynamic interactions mediated by the solvent. This system is an example for soft matter driven out of equilibrium where various length and time scales are involved. The initial laterally homogeneous ...

Solvation of small and large clusters are studied by simulation, considering a range of solvent-solute attractive energy strengths. Over a wide range of conditions, both for solvation in the Lennard-Jones liquid and in the SPC model of water, it is shown that the mean solvent density varies linearly with changes in solvent-solute adhesion or attractive energy strength. This behavior is understo...

Advanced chain-growth computer simulation methodologies have been employed for a systematic statistical analysis of the critical behavior of a polymer adsorbing at a substrate. We use finite-size scaling techniques to investigate the solvent-quality dependence of critical exponents, critical temperature, and the structure of the phase diagram. Our study covers all solvent effects from the limit...

Electrophilic aromatic sulfonation of benzene with sulfur trioxide is studied with ab initio molecular dynamics simulations in gas phase, and in explicit noncomplexing (CCl3F) and complexing (CH3NO2) solvent models. We investigate different possible reaction pathways, the number of SO3 molecules participating in the reaction, and the influence of the solvent. Our simulations confirm the existen...

We have applied the method to determine the free energy barrier of the chain termination in a Ni-diimine based ethylene polymerization catalyst, 1. In this simulation the Ni diimine core was treated at the Becke88Perdew86 DFT level while the large ortho substituted aryl rings were treated with a molecular mechanics force field (The atoms with the asterisk in structure 1 are the capping atoms). ...

This study presents mass transfer modeling of solvent extraction by membrane contactors. The extraction system was a membrane contactor, an aqueous solution of ethanol and acetone as the feed and a near-critical phase of carbon dioxide as the solvent. Model was based on solving conservation equations for solutes in the membrane contactor. The equations of the model were solved by numerical meth...

The dynamics and conformational landscape of proteins in organic solvents are events of potential interest in nonaqueous process catalysis. Conformational changes, folding transitions, and stability often correspond to structural rearrangements that alter contacts between solvent molecules and amino acid residues. However, in nonaqueous enzymology, organic solvents limit stability and further a...

The authors report adaptive resolution molecular dynamics simulations of a flexible linear polymer in solution. The solvent, i.e., a liquid of tetrahedral molecules, is represented within a certain radius from the polymer's center of mass with a high level of detail, while a lower coarse-grained resolution is used for the more distant solvent. The high resolution sphere moves with the polymer a...

We report on a combined atomistic molecular dynamics simulation and implicit solvent analysis of a generic hydrophobic pocket-ligand (host-guest) system. The approaching ligand induces complex wetting-dewetting transitions in the weakly solvated pocket. The transitions lead to bimodal solvent fluctuations which govern magnitude and range of the pocket-ligand attraction. A recently developed imp...