Related papers: Convex Envelope Method for determining liquid mult…
Calculating free energy differences is a topic of substantial interest and has many applications including molecular docking and hydration, solvation, and binding free energies which is used in computational drug discovery. However, in…
We consider in this paper a challenging problem of simulating fluid flows, in complex multiscale media possessing multi-continuum background. As an effort to handle this obstacle, model reduction is employed. In \cite{rh2}, homogenization…
Inspired by the key principle behind the EM algorithm, we propose a general methodology for conducting wavelet estimation with irregularly-spaced data by viewing the data as the observed portion of an augmented regularly-spaced data set. We…
The so-called matrix-element method (MEM) has long been used successfully as a classification tool in particle physics searches. In the presence of invisible final state particles, the traditional MEM typically assigns probabilities to an…
Approximated numerical techniques, for the solution of the elastic wave scattering problem over semi-infinite domains are reviewed. The approximations involve the representation of the half-space by a boundary condition described in terms…
We describe a self-contained procedure to evaluate the free energy of liquid and solid phases of an alloy system. The free energy of a single-element solid phase is calculated with thermodynamic integration using the Einstein crystal as the…
Ultracold atoms provide an ideal system for the realization of quantum technologies, but also for the study of fundamental physical questions such as the emergence of decoherence and classicality in quantum many-body systems. Here, we study…
In fractured natural formations, the equations governing fluid flow and geomechanics are strongly coupled. Hydrodynamical properties depend on the mechanical configuration, and they are therefore difficult to accurately resolve using…
In the present contribution, we construct a virtual element (VE) discretization for the problem of miscible displacement of one incompressible fluid by another, described by a time-dependent coupled system of nonlinear partial differential…
Computational determination of the equilibrium state of heterogeneous phospholipid mem-branes is a significant challenge. We wish to explore the rich phase diagram of these multi-component systems. However, the diffusion and mixing times in…
We numerically investigate the possibility of defining stabilization-free Virtual Element (VEM) discretizations of advection-diffusion problems in the advection-dominated regime. To this end, we consider a SUPG stabilized formulation of the…
A simple fast algorithm of the conodes calculation in binary systems is proposed. The method is based on exact solution of the problem on common tangent to pair of approximating parabolas. Sequence of approximating parabolas pairs having…
We investigate the equilibrium of a fluid in contact with a solid boundary through a density-functional theory. Depending on the conditions, the fluid can be in one phase, gas or liquid, or two phases, while the wall induces an external…
The diffuse medium in and around galaxies can exist in a multi-phase state: small, cold gas clouds contributing significantly to the total mass embedded in pressure equilibrium with a hotter, more diffuse volume-filling component. Modeling…
In this article, we present a new unified finite element method (UFEM) for simulation of general Fluid-Structure interaction (FSI) which has the same generality and robustness as monolithic methods but is significantly more computationally…
We introduce the multivariate decomposition finite element method (MDFEM) for solving elliptic PDEs with uniform random diffusion coefficients. We show that the MDFEM can be used to reduce the computational complexity of estimating the…
The virtual element method (VEM) allows discretization of elasticity and plasticity problems with polygons in 2D and polyhedrals in 3D. The polygons (and polyhedrals) can have an arbitrary number of sides and can be concave or convex. These…
Building on our previously introduced Multi-cell Monte Carlo (MC)^2 method for modeling phase coexistence, this paper provides important improvements for efficient determination of phase equilibria in solids. The (MC)^2 method uses multiple…
Liposomes that achieve a heterogeneous and spatially organized surface through phase separation have been recognized to be a promising platform for delivery purposes. However, their design and optimization through experimentation can be…
A novel two-leaflet description of lipid membranes is proposed. Within its framework, phase separation phenomena in multicomponent biological membranes are analyzed. As we show, interactions between the leaflets tend to suppress macroscopic…