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Strongly coupled immersed boundary (IB) methods solve the nonlinear fluid and structural equations of motion simultaneously for strongly enforcing the no-slip constraint on the body. Handling this constraint requires solving several large…
We extend Expanded Wang-Landau (EWL) simulations beyond classical systems and develop the EWL method for systems modeled with a tight-binding Hamiltonian. We then apply the method to determine the partition function and thus all…
Fluid thermodynamics underpins atmospheric dynamics, climate science, industrial applications, and energy systems. However, direct numerical simulations (DNS) of such systems can be computationally prohibitive. To address this, we present a…
Interdiffusion studies become increasingly difficult to perform with the increasing number of elements in a system. It is rather easy to calculate the interdiffusion coefficients for all the compositions in the interdiffusion zone in a…
We propose a very simple but realistic enough model which allows to include a large number of molecules in molecular dynamics MD simulations of these bilayers, but nevertheless taking into account molecular charge distributions, flexible…
An elementary collision model of a molecular reservoir is considered upon which an external field is applied and the work is dissipated into heat. To realize macroscopic irreversibility at the microscopic level, we introduce a ``graceful''…
Kohn-Sham density functional theory is the base of modern computational approaches to electronic structures. Their accuracy vitally relies on the exchange-correlation energy functional, which encapsulates electron-electron interaction…
The purpose of this study is to apply some new RBF collocation schemes and recently-developed kernel RBFs to various types of partial differential equation systems. By analogy with the Fasshauer's Hermite interpolation, we recently…
Explicit simulations of fluid mixtures of highly size-dispersed particles are constrained by numerical challenges associated with identifying pair-interaction neighbors. Recent algorithmic developments have ameliorated these difficulties to…
We discuss the reliability of integral-equation methods based on several commonly used closure relations in determining the phase diagram of coarse-grained models of soft-matter systems characterized by mutually interacting soft and…
Decades of hardware, methodological, and algorithmic development have propelled molecular dynamics (MD) simulations to the forefront of materials-modeling techniques, bridging the gap between electronic-structure theory and continuum…
Molecular dynamics (MD) simulations are powerful tools for elucidating the macroscopic physical properties of materials from microscopic atomic behaviors. However, the massive, high-dimensional datasets generated by MD simulations pose a…
We suggest an algorithm allowing to obtain some new integral-geometric formulae from the existing formulae of Crofton type. These new formulae are applied to get smooth versions of BKK theorem. The algorithm is based on the calculations in…
The binary additive hard-sphere mixtures have been studied by the Ornstein-Zernike integral equation coupled with the Martynov-Sarkisov (MS) closure approximation. Virial equation of state is computed in the MS approximation. The excess…
We use molecular dynamics (MD) to simulate an unstable homogeneous mixture of binary fluids (AB), confined in a slit pore of width $D$. The pore walls are assumed to be flat and structureless, and attract one component of the mixture (A)…
This paper reports an application of gas-kinetic BGK scheme to the computation of turbulent compressible convection in the stellar interior. After incorporating the Sub-grid Scale (SGS) turbulence model into the BGK scheme, we tested the…
We analyze the thermodynamical consistency of entropic-force cosmological models. Our analysis is based on a generalized entropy scaling with an arbitrary power of the Hubble radius. The Bekenstein-Hawking entropy, proportional to the area,…
It is well known that the number of particles should be scaled up to enable industrial scale simulation. The calculations are more computationally intensive when the motion of the surrounding fluid is considered. Besides the advances in…
The separation between molecular and mesoscopic length and time scales poses a severe limit to molecular simulations of mesoscale phenomena. We describe a hybrid multiscale computational technique which address this problem by keeping the…
Many features of granular media can be modelled as a fluid of hard spheres with {\em inelastic} collisions. Under rapid flow conditions, the macroscopic behavior of grains can be described through hydrodynamic equations. At low-density, a…