Related papers: Hydrophobic interactions with coarse-grained model…
Realistic fluid-solid interaction potentials are essential in description of confined fluids especially in the case of geometric heterogeneous surfaces. Correlated random field is considered as a model of random surface with high geometric…
In various areas of science, technology, environment protection, construction, it is very important to study processes of porous materials interaction with different substances in different aggregation states. From the point of view of…
We simulate liquid water between hydrophobic walls separated by 0.5 nm, to study how the diffusion constant D_\parallel parallel to the walls depends on the microscopic structure of water. At low temperature T, water diffusion can be…
An understanding of the hydrophobicity of complex heterogeneous molecular assemblies is crucial to characterize and predict interactions between biomolecules. As such, uncovering the subtleties of assembly processes hinges on an accurate…
Many important properties of granular fluids can be represented by a system of hard spheres with inelastic collisions. Traditional methods of nonequilibrium statistical mechanics are effective for analysis and description of the inelastic…
Long-range ion induced water-water correlations were recently observed in femtosecond elastic second harmonic scattering experiments of electrolyte solutions. To further the qualitative understanding of these correlations, we derive an…
Molecular dynamics simulations are carried out to investigate the diffusion behavior of penetrable-sphere model fluids characterized by a finite energy barrier $\epsilon$. The self-diffusion coefficient is evaluated from the time-dependent…
In the last decades a large effort has been devoted to the study of water confined in hydrophobic geometries at the nanoscale (tubes, slit pores), because of the multiple technological applications of such systems, ranging from drugs…
The prediction of the equation of state and the phase behavior of simple fluids (noble gases, carbon dioxide, benzene, methane, short alkane chains) and their mixtures by Monte Carlo computer simulation and analytic approximations based on…
We investigate the hydrodynamic effects on the dynamics of critical concentration fluctuations in multicomponent fluid membranes. Two geometrical cases are considered; (i) confined membrane case and (ii) supported membrane case. We…
The partitioning of small molecules in cell membranes---a key parameter for pharmaceutical applications---typically relies on experimentally-available bulk partitioning coefficients. Computer simulations provide a structural resolution of…
We study the phase diagram of a system of spherical particles interacting in three dimensions through a potential consisting of a strict hard core plus a linear repulsive shoulder at larger distances. The phase diagram (obtained…
Water and water-mediated interactions determine thermodynamic and kinetics of protein folding, protein aggregation and self-assembly in confined spaces. To obtain insights into the role of water in the context of folding problems, we…
We extend an infrared-deformed soft-wall anti de-Sitter/QCD model at zero temperature to a model at finite temperature and perform hydrodynamics. To have the infalling boundary condition to make the hydrodynamic analysis possible, we treat…
We develop a mesoscale computational model to describe the interaction of a droplet with a solid. The model is based on the hybrid combination of the immersed boundary and the lattice Boltzmann computational schemes: the former is used to…
We develop coarse-grained particle approaches for studying the elastic mechanics of vesicles with heterogeneous membranes having phase-separated domains. We perform simulations both of passive shape fluctuations and of active systems where…
We study diffusion of colloids on a fluid-fluid interface using particle simulations and fluctuating hydrodynamics. Diffusion on a two-dimensional interface with three-dimensional hydrodynamics is known to be anomalous, with the collective…
The static and dynamical properties of heavy water have been studied at ambient conditions with extensive Car-Parrinello molecular-dynamics simulations in the canonical ensemble, with temperatures ranging between 325 K and 400 K.…
The hydrodynamic equation derived by N-particle statistical mechanics is investigated. This is an attempt to provide additional information concerning the closure problem of turbulence theory. The equation is interpreted as mean velocity…
Accurate estimation of surface wettability for various degrees of hydrophobicity becomes increasingly important in the molecular design of membrane. In this paper, we develop simple yet physically realistic model for estimating contact…