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In this study, we examined the thickness of the electrical double layer (EDL) in ionic liquids using density functional theory (DFT) calculations and molecular dynamics (MD) simulations. We focused on the BF4- anion adsorption from…
The goal of this work is to develop a numerical simulation that accurately captures the biomechanical response of bacterial biofilms and their associated extracellular matrix (ECM). In this, the second of a two-part effort, the primary…
Lipid membranes have complex compositions and modeling the thermodynamic properties of multi-component lipid systems remains a remote goal. In this work we attempt to describe the thermodynamics of binary lipid mixtures by mapping…
The osmotic virial coefficient $B_2$ of globular protein solutions is calculated as a function of added salt concentration at fixed pH by computer simulations of the ``primitive model''. The salt and counter-ions as well as a discrete…
A class of two-species ({\it three-states}) bimolecular diffusion-limited models of classical particles with hard-core reacting and diffusing in a hypercubic lattice of arbitrary dimension is investigated. The manifolds on which the…
Molecular dynamics simulations are used to study the spreading of binary polymer nanodroplets in a cylindrical geometry. The polymers, described by the bead-spring model, spread on a flat surface with a surface-coupled Langevin thermostat…
A previously developed fundamental measure fucntional [J. Chem. Phys. vol.107, 6379 (1997)] is used to study the phase behavior of a system of parallel hard cubes. The single-component fluid exhibits a continuous transition to a solid with…
The properties of water can have a strong dependence on the confinement. Here, we consider a water monolayer nanoconfined between hydrophobic parallel walls under conditions that prevent its crystallization. We investigate, by simulations…
In this chapter we will present the one-dimensional (1d) quantum degenerate Bose gas (1d superfluid) as a testbed to experimentally illustrate some of the key aspects of quantum thermodynamics. Hard-core bosons in one-dimension are…
A microscopic model able to describe simultaneously the dynamic viscosity and the self-diffusion coefficient of fluids is presented. This model is shown to emerge from the introduction of fractional calculus in a usual model of condensed…
In the last few decades, theoretical and experimental studies of glass-forming liquids have revealed presence of universal regularities in the viscosity-temperature data. In the present work, we propose a viscosity model for scaling…
In recent years the statistical mechanics of non-spherical molecules, such as polypeptide chains and protein molecules, has garnered considerable attention as their phase behavior has important scientific and health implications. One…
We develop a theoretical framework for understanding dynamic morphologies and stability of droplet interface bilayers (DIBs), accounting for lipid kinetics in the monolayers and bilayer, and droplet evaporation due to imbalance between…
In this study, we investigated the graphene-ionic liquid (EMImBF4) interface to clarify the effects of ambient temperature and potential on the differential capacitance. We complemented molecular dynamics simulations with density functional…
Electrostatic properties and stability of charged virus-like nano-shells are examined in ionic solutions with monovalent and multivalent ions. A theoretical model based on a thin charged spherical shell and multivalent ions within the…
In this work, we study the effective behavior of a two-dimensional variational model within finite crystal plasticity for high-contrast bilayered composites. Precisely, we consider materials arranged into periodically alternating thin…
As fine templates to prepare microcapsules, multiple emulsions with complex internal structures have been generated through microfluidics. To study effects of layers, inner droplets and asymmetry of internal structures on rheology of…
Since the approval of the first antibody drug in 1986, a total of 162 antibodies have been approved for a wide range of therapeutic areas, including cancer, autoimmune, infectious, or cardiovascular diseases. Despite advances in…
As one of the most fascinating confined water/ice phenomena, two-dimensional square ice has been extensively studied and experimentally confirmed in recent years. Apart from the unidirectional homogeneous square icing patterns considered in…
In this paper we consider the numerical approximation of the two-phase membrane (obstacle) problem by finite difference method. First, we introduce the notion of viscosity solution for the problem and construct certain discrete nonlinear…