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We study a recently introduced model of one-component glass-forming liquids whose constituents interact with anisotropic potential. This system is interesting per-se and as a model of liquids like glycerol (interacting via hydrogen bonds)…
Effect of the spin-involved interaction of electrons with impurity atoms or defects to the transport properties of a two-dimensional electron gas is described by using a simplifying two-component model. Components representing spin-up and…
The description of the behavior of a material subjected to multi-physics loadings requires the formulation of constitutive laws that usually derive from Gibbs free energies, using invariant quantities depending on the considered physics and…
Self consistent quantum approaches are used to study the instabilities of finite nuclear systems. The frequencies of multipole density fluctuations are determined as a function of dilution and temperature, for several isotopes. The spinodal…
This article reviews recent inverse statistical-mechanical methodologies that we have devised to optimize interaction potentials in soft matter systems that correspond to stable "target" structures. We are interested in finding the…
Engineering systems modelling and analysis based on the bond graph approach has been applied to biomolecular systems. In this context, the notion of a Faraday-equivalent chemical potential is introduced which allows chemical potential to be…
For the numerical simulations of physical and mechanical behaviors of materials at the micro-nano scale, a coupled model with the effect of local quantum is presented in this paper. Unlike traditional methods, the transition region is not…
Recent developments in imaging techniques and correlation algorithms enable measurement of strain fields on a deforming material at high spatial and temporal resolution. In such cases, the computation of the stress field from the known…
Transport properties of the multicomponent quantum many-body systems obeying Haldane's fractional exclusion statistics are studied in one dimension. By computing the finite-size spectrum under twisted boundary conditions, we explicitly…
The simulation of charge transport in ultra-scaled electronic devices requires the knowledge of the atomic configuration and the associated potential. Such "atomistic" device simulation is most commonly handled using a tight-binding…
The bulk macroscopic response of a system of particles or inclusions with field-induced forces is studied. The susceptibilities and transport coefficients in such a system are expressed as averages of a multiple scattering expansion. A…
A covariant formalism is used in order to examine the status of Maxwell equations and to unify the concept of balances, for all chemical engineering applications in relation with electrodynamics. The resulting formal structure serves as a…
This work presents a general finite element formulation based on a six--field variational principle that incorporates the consistent couple stress theory. A simple, efficient and local iteration free solving procedure that covers both…
We derive a new formulation to calculate the excess chemical potential of a fraction of $N_1$ particles interacting with $N_2$ particles of a different species. The excess chemical potential is calculated numerically from first principles…
A reduced model, which can fold both helix and sheet structures, is proposed to study the problem of protein folding. The goal of this model is to find an unbiased effective potential that has included the effects of water and at the same…
Using a modified Cahn-Hilliard-Cook theory for spinodal decomposition in a binary mixture that exhibits both diffusion and interconversion dynamics, we derive the time-dependent structure factor for concentration fluctuations. We compare…
Cellular morphodynamics requires solving systems of coupled partial differential equations on moving bulk and surface domains, where advection-dominant transport, structure preservation, and severe mesh distortions make robust simulation…
In this work the shear viscosity $\eta$ and the diffusion coefficients of conserved charges $\kappa_{ij}$ with $i,j\in\{B,Q,S\}$ of hadronic matter are investigated within the hadronic transport approach SMASH. We systematically study the…
We develop finite element methods for coupling the steady-state Onsager--Stefan--Maxwell equations to compressible Stokes flow. These equations describe multicomponent flow at low Reynolds number, where a mixture of different chemical…
Transition metal ions play crucial roles in the structure and function of numerous proteins, contributing to essential biological processes such as catalysis, electron transfer, and oxygen binding. However, accurately modeling the…