Related papers: Explicit Solvent Effects on Macromolecular Interac…
Self-diffusion, $D$, in a system of particles that interact with a pseudo hard sphere potential is analyzed. Coupling with a solvent is represented by a Langevin thermostat, characterized by the damping time $t_d$. The hypotheses that…
Understanding the behavior of biomolecules such as proteins requires understanding the critical influence of the surrounding fluid (solvent) environment--water with mobile salt ions such as sodium. Unfortunately, for many studies, fully…
By introducing in the hydrodynamic model, i.e. in the hydrodynamic equations and the corresponding boundary conditions, the higher order terms in the deviation of the shape, we obtain in the second order the Korteweg de Vries equation…
In this paper we formulate a nonlocal density functional theory of inhomogeneous water. We model a water molecule as a couple of oppositely charged sites. The negatively charged sites interact with each other through the Lennard-Jones…
Motion of an object near a soft wall with intervening fluid is a canonical problem in elastohydrodynamics, finding presence in subjects spanning biology to tribology. Particularly, motion of a sphere towards a soft substrate with…
In the last decade, there has been a surge of experiments showing that certain chemical reactions undergo an enormous boost when taken from bulk aqueous conditions to microdroplet environments. The microscopic basis of this phenomenon…
Surface effect of low-surface-tension contaminants accumulating at the evaporation surface can easily induce membrane wetting in the application of membrane distillation, especially in hypersaline scenarios. In this work, we propose a novel…
Charged colloidal monolayers at the interface between water and air (or oil) are used in a large number of chemical, physical and biological applications. Although a considerable experimental and theoretical effort has been devoted in the…
The interaction of localised solitary waves with large-scale, time-varying dispersive mean flows subject to nonconvex flux is studied in the framework of the modified Korteweg-de Vries (mKdV) equation, a canonical model for nonlinear…
We investigate effective interactions between a colloidal particle, immersed in a binary mixture of smaller spheres, and a semipermeable membrane. The colloid is modeled as a big hard sphere and the membrane is represented as an infinitely…
We study the interaction between heterogeneously charged surfaces in an electrolyte solution by employing classical Density Functional Theory (cDFT) and Monte Carlo simulations. We observe a consistent behavior between cDFT and Monte Carlo…
Recent studies of the hydration of micro- and nanoscale solutes have demonstrated a strong {\it coupling} between hydrophobic, dispersion and electrostatic contributions, a fact not accounted for in current implicit solvent models. We…
We study theoretically the spatiotemporal response of a lipid membrane submitted to a local chemical change of its environment, taking into account the time-dependent profile of the reagent concentration due to diffusion in the solution…
This work assesses a classical density functional theory (DFT) model for predicting macroscopic static contact angles of pure substances and mixtures by comparison to own experimental data. We employ a DFT with a Helmholtz energy functional…
We study some aspects of hydrophobic interaction between molecular rough and flexible model surfaces. The model we use in this work is based on a model we used previously (Eun, C.; Berkowitz, M. L. J. Phys. Chem. B 2009, 113, 13222-13228),…
Interfaces are a most common motif in complex systems. To understand how the presence of interfaces affect hydrophobic phenomena, we use molecular simulations and theory to study hydration of solutes at interfaces. The solutes range in size…
Volatile drops deposited on a hot solid can levitate on a cushion of their own vapor, without contacting the surface. We propose to understand the onset of this so-called Leidenfrost effect through an analogy to non-equilibrium systems…
In this thesis, the electrostatic interaction between two chemically identical colloids, both carrying constant surface potential is studied in the limit of short inter-particle separation at the interface of two immiscible fluids. Using an…
For many chemical processes the accurate description of solvent effects are vitally important. Here, we describe a hybrid ansatz for the explicit quantum mechanical description of solute-solvent and solvent-solvent interactions based on…
Delivering the full benefits of first principles calculations to battery materials demands the development of accurate and computationally-efficient electronic structure methods that incorporate the effects of the electrolyte environment…