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We propose an analytical method for understanding the problem of multi-channel electron transfer reaction in solution, modeled by a particle undergoing diffusive motion under the influence of one donor and several acceptor potentials. The…
Consider the overdamped limit for a system of interacting particles in the presence of hydrodynamic interactions. For two-body hydrodynamic interactions and one- and two-body potentials, a Smoluchowski-type evolution equation is rigorously…
Retarded or frequency-dependent hydrodynamic interactions are relevant for velocity relaxation of colloidal particles immersed in a fluid, sufficiently close that their flow patterns interfere. The interactions are also important for…
An alternative multipole expansion of the correlation term is derived. Modified spherical Bessel type functions which simplify as a summation of multiple orders of basic trigonometric functions are generated from this new method. We use…
Isothermal-isobaric molecular dynamics simulations have been performed to examine a broad set of properties of the model water-1,2-dimethoxyethane (DME) mixture as a function of composition. The SPC-E and TIP4P-Ew water models and the…
Extensions to kinetic theory and hydrodynamic models are proposed that account for the existence of multi-particle contacts. In the presence of multi-particle contacts (involving elastic, reversible, potential contact energy), dissipation…
In this dissertation we analyzed the double-layer force interaction between two dielectric charged colloidal spheres of different radii immersed in a solution of ions in water and in thermal equilibrium. In the limit of low electrostatic…
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…
Transport of molecules across membrane channels is investigated theoretically using exactly solvable one-dimensional discrete-state stochastic models. An interaction between molecules and membrane pores is modeled via a set of binding sites…
Dipolar susceptibility of interfacial water and the corresponding interface dielectric constant were calculated from numerical molecular dynamics simulations for neutral and charged states of buckminsterfullerene C$_{60}$. Dielectric…
We investigate the dynamics of the extended simple point charge (SPC/E) model of water in the supercooled region. The dynamics at negative pressures show a minimum in the diffusion constant $D$ when the density is decreased at constant…
Hydrophobic interactions are central to biological self-assembly and soft matter organization, yet their microscopic origins remain debated. A key hallmark is the strengthening of attraction between hydrophobic solutes with increasing…
The structural and thermodynamic properties of fluids whose molecules interact via potentials with a hard-core plus a square well, a square shoulder, and a second square well, are considered. Those properties are derived by using a…
Accurate, yet computationally efficient energy functions are essential for state-of-the art molecular dynamics (MD) studies of condensed phase systems. Here, a generic workflow based on a combination of machine learning-based and empirical…
Recent experiment on MoTe$_2$-WTe$_2$ twisted bi-layer demonstrated physics of Kane-Mele (KM) as well as Haldane models. Although topological properties of KM model has been studied extensively, effects of interaction are still less…
We present a two-state empirical valence bond (EVB) potential describing interactions between sulphuric acid and water molecules and designed to model proton transfer between them within a classical dynamical framework. The potential has…
We study exact solutions for the slow viscous flow of an infinite liquid caused by two rigid spheres approaching each either along or parallel to their line of centres, valid at all separations. This goes beyond the applicable range of…
Describing the interactions of water molecules is one of the most common, yet critical, tasks in molecular dynamics simulations. Because of its unique properties, hundreds of attempts have been made to construct an ideal interaction…
The chemical potential $\mu$ of a many-body system is valuable since it carries fingerprints of phase changes. Here, we summarize results for $\mu$ for a thre e-dimensional electron liquid in terms of average kinetic and potential energie s…
Two collective properties distinguishing the thin liquid water vapour interface from the bulk liquid are the anisotropy of the pressure tensor giving rise to surface tension and the orientational alignment of the molecules leading to a…