Related papers: Robust Kirkwood-Buff inversion in complex mixtures…
One emerging approach for the fabrication of complex architectures on the nanoscale is to utilize particles customized to intrinsically self-assemble into a desired structure. Inverse methods of statistical mechanics have proven…
The study of open quantum systems often relies on approximate master equations derived under the assumptions of weak coupling to the environment. However when the system is made of several interacting subsystems such a derivation is in many…
Within Kirkwood theory, we study the translational diffusion coefficient of a single polymer chain in dilute solution, and focus on the small difference between the short--time Kirkwood value $D^{(K)}$ and the asymptotic long--time value…
Over the past few decades, tremendous progress has been made in the development of particle-based discrete simulation methods versus the conventional continuum-based methods. In particular, the lattice Boltzmann (LB) method has evolved from…
Interacting-Particle Reaction Dynamics (iPRD) simulates the spatiotemporal evolution of particles that experience interaction forces and can react with one another. The combination of interaction forces and reactions enable a wide range of…
We derive a self-consistent hydrodynamic theory of coupled binary-fluid-surfactant systems from the underlying microscopic physics using Rayleigh's variational principle. At the microscopic level, surfactant molecules are modelled as…
In this article we propose an inverse analysis algorithm to find the best fit of multiple material parameters in different coupled multi-physics biofilm models. We use a nonlinear continuum mechanical approach to model biofilm deformation…
Combining cell and Jellium model mean-field approaches, Monte Carlo together with integral equation techniques, and finally more demanding many-colloid mean-field computations, we investigate the thermodynamic behavior, pressure and…
This paper presents the first thermodynamic assessment of binary and pseudo-binary phase diagrams in the Ba--La--S and Ga--La--S systems by means of the CALPHAD method. Experimental phase diagram equilibrium data and thermodynamic…
Gravitational and hydrodynamical perturbations are analysed in a relativistic plasma containing a mixture of interacting fluids characterized by a non-negligible bulk viscosity coefficient. The energy-momentum transfer between the…
Solving compressible flows containing both smooth and discontinuous flow structures remains a significant challenge for finite volume methods. Godunov-type finite volume methods are commonly used for numerical simulations of compressible…
In this article we review the thermodynamics of liquids in the framework of the inherent structure formalism. We then present calculations of the distribution of the basins in the potential energy of a binary Lennard-Jones mixture as a…
In the present paper we give a brief summary of some recent theoretical advances in the treatment of inhomogeneous fluids and methods which have applications in the study of dynamical properties of liquids in situations of extreme…
In this study, we explore mixed-dimensional Thermo-Hydro-Mechanical (THM) models in fractured porous media accounting for Coulomb frictional contact at matrix fracture interfaces. The simulation of such models plays an important role in…
In this paper, we consider mathematical modeling and numerical simulation of non-isothermal compressible multi-component diffuse-interface two-phase flows with realistic equations of state. A general model with general reference velocity is…
We show how thermodynamic properties of molecular models can be computed over a large, multidimensional parameter space by combining multistate reweighting analysis with a linear basis function approach. This approach reduces the…
We develop a resummed thermodynamic perturbation theory for bond cooperativity in associating fluids by extension of Wertheim's multi - density formalism. We specifically consider the case of an associating hard sphere with two association…
This paper made some significant advances in the dual reciprocity and boundary-only RBF techniques. The proposed boundary knot method (BKM) is different from the standard boundary element method in a number of important aspects. Namely, it…
An overview of some analytical approaches to the computation of the structural and thermodynamic properties of single component and multicomponent hard-sphere fluids is provided. For the structural properties, they yield a thermodynamically…
A self-consistent theory of bulk electrolytes incorporating electrostatic and hard-core interactions on an equal level is applied to the two-dimensional Coulomb liquid with finite ion size. The ionic pair distributions, the structure…