Related papers: Integral equation study of soft-repulsive dimeric …
We investigate the equation of state, diffusion coefficient, and structural order of a family of spherically-symmetric potentials consisting of a hard core and a linear repulsive ramp. This generic potential has two characteristic length…
We develop a microscopic theory to analyze the phase behaviour and compute correlation functions of dense assemblies of soft repulsive particles both at finite temperature, as in colloidal materials, and at vanishing temperature, a…
A microscopic theory for coarse graining diblock copolymers into dumbbells of interacting soft colloidal particles has been developed, based on the solution of liquid-state integral equations. The Ornstein-Zernike equation is solved to…
Recent molecular simulation and integral equation results alkali-halide ion pair potentials-of-mean-force in water are discussed. Dielectric model calculations are implemented to check that these models produce that characteristic structure…
Dirac-delta distributions are often crucial components of the solid-fluid coupling operators in immersed solution methods for fluid-structure interaction (FSI) problems. This is certainly so for methods like the Immersed Boundary Method…
Integral equation theory of molecular liquids based on statistical mechanics is quite promising as an essential part of multiscale methodology for chemical and biomolecular nanosystems in solution. Beginning with a molecular interaction…
We present a new method for studying equilibrium properties of interacting fluids in an arbitrary external field. The fluid is composed of monodisperse spherical particles with hard-core repulsion and additional interactions of arbitrary…
Experiments and computer simulation studies have revealed existence of rich dynamics in the orientational relaxation of molecules in confined systems such as water in reverse micelles, cyclodextrin cavities and nano-tubes. Here we introduce…
We investigate by molecular dynamics simulations a continuous isotropic core-softened potential with attractive well in three dimensions, introduced by Franzese [cond-mat/0703681, to appear on Journal of Molecular Liquids], that displays…
We review the scaling theory of disordered itinerant electrons with e-e interactions. We first show how to adjust the microscopic Fermi-liquid theory to the presence of disorder. Then we describe the non-linear sigma model (NLSM) with…
The thesis focuses on the prediction of solvation thermodynamics using integral equation theories. Our main goal is to improve the approach using a rational correction. We achieve it by extending recently introduced pressure correction, and…
The interaction between thin structures and incompressible Newtonian fluids is ubiquitous both in nature and in industrial applications. In this paper we present an isogeometric formulation of such problems which exploits a boundary…
We present a general simulation approach for incompressible fluid--structure interactions in a fully Eulerian framework using the reference map technique (RMT). The approach is suitable for modeling one or more rigid or finitely-deformable…
This paper is the fourth in a series devoted to identifying and explaining the properties of strongly correlating liquids, i.e., liquids where virial and potential energy correlate better than 90% in their thermal equilibrium fluctuations…
Solutions of interacting linear polymers are mapped onto a system of ``soft'' spherical particles interacting via an effective pair potential. This coarse-graining reduces the individual monomer-level description to a problem involving only…
This paper presents a novel methodology for the direct numerical modeling and simulation of turbulent flows. The kinetic model equation is firstly extended to turbulent flow with the account of coupled evolution of kinetic, thermal, and…
This work constructs an advanced force field, the Completely Multipolar Model (CMM), to quantitatively reproduce each term of an energy decomposition analysis (EDA) for aqueous solvated alkali metal cations and halide anions and their ion…
The dielectric properties of molecules or nanostructures are usually modified in a complex manner, when assembled into a condensed phase. We propose a first-principles method to compute polarizabilities of sub-entities of solids and…
We analyze a mathematical model that describes the interaction between an insulating rigid body and an incompressible electrically conducting fluid surrounding it. The model as well as the mathematical analysis involve the fields of…
Molecular Dynamic and Monte Carlo studies are performed in a family of core-softened (CS) potential, composed by two length scales: a repulsive shoulder at short distances and the another a variable scale, that can be repulsive or strongly…