Related papers: Integral equation study of soft-repulsive dimeric …
Molecular dynamics (MD) simulations are widely used to study biological systems, where water molecules often play a critical role in protein-ligand interactions. In conventional MD preparation protocols, water molecules are typically added…
The thermodynamic and kinetics of the one dimensional lattice gas with repulsive interaction is investigated using transfer matrix technique and Monte Carlo simulations. This simple model is shown to exhibit waterlike anomalies in density,…
We study the fluid inclusion of both Lennard-Jones particles and particles with competing interaction ranges --short range attractive and long range repulsive (SALR)-- in a disordered porous medium constructed as a controlled pore glass in…
Our paper proposes an innovative approach for modeling Fluid-Structure Interaction (FSI). Our method combines both traditional monolithic and partitioned approaches, creating a hybrid solution that facilitates FSI. At each time iteration,…
Liquid water exhibits several important anomalous properties in the vicinity of the melting temperature ($T_{\mathrm{m}}$) of ice Ih, including a higher density than ice and a density maximum at 4~$^{\circ}$C. Experimentally, an isotope…
In the present article we carry out a molecular dynamics study of the core-softened system and show that the existence of the water-like anomalies in this system depends on the trajectory in $P-\rho-T$ space along which the behavior of the…
We apply RISM (Reference Interaction Site Model) and PRISM (polymer-RISM) theories to calculate the site-site pair structure and the osmotic equation of state of suspensions of circular or hexagonal platelets (lamellar colloids) over a…
We have developed a one-dimensional code to solve ultra-relativistic hydrodynamic problems, using the Glimm method for an accurate treatment of shocks and contact discontinuities. The implementation of the Glimm method is based on an exact…
Molecular dynamics simulations and integral equation calculations of a simple equimolar mixture of diatomic molecules and monomers interacting via attractive and repulsive short-range potentials show the existence of pattern formation…
The impact of impenetrable obstacles on the energetics and equilibrium structure of strongly repulsive directed polymers is investigated. As a result of the strong interactions, regions of severe polymer depletion and excess are found in…
In this paper, a diffuse-interface lattice Boltzmann method (DI-LBM) is developed for fluid-particle interaction problems. In this method, the sharp interface between the fluid and solid is replaced by a thin but nonzero thickness…
Integral equation of pure liquids, combined with a new "scaling approximation" based on a corresponding states treatment of pair correlation functions, is used to evaluate approximate structure factors for colloidal fluids constituted of…
The asymptotic analysis of kinetic models describing the behavior of particles interacting through alignment is performed. We will analyze the asymptotic regime corresponding to large alignment frequency where the alignment effects are…
Impacts of liquid droplets on wind turbine blade surfaces, for example sea sprays, can result in material damage through erosion. In this study, we derive an explicit, closed-form analytical approximation for droplet impact and subsequent…
The molecular density functional theory of fluids provides an exact theory for computing solvation free energies in implicit solvents. One of the reasons it has not received nearly as much attention as quantum density functional theory for…
We consider the system of dimers formed in a one-dimensional mass-balanced Bose-Bose mixture of species $\sigma=\uparrow$, $\downarrow$ with attractive interspecies and repulsive intraspecies contact interactions. In the plane parametrized…
We study fluid-fluid equilibrium in the simplest model of ionic solutions where the solvent is explicitly included, i.e., a binary mixture consisting of a restricted primitive model (RPM) and neutral hard-spheres (RPM-HS mixture). First,…
A comprehensive microscopic understanding of ambient liquid water is a major challenge for $ab$ $initio$ simulations as it simultaneously requires an accurate quantum mechanical description of the underlying potential energy surface (PES)…
In this paper we develop a general approach to dimer models analogous to Krichever's scheme in the theory of integrable systems. We start with a Riemann surface and the simplest generic meromorphic functions on it and demonstrate how to…
Fundamental properties of the multicomponent diffuse-interface model (DIM), such as the maximum entropy principle and conservation laws, are used to explore the basic interfacial dynamics and phase transitions in fluids. Flat interfaces…