Related papers: Polarisable soft solvent models with applications …
In this work, we aimed to replicate and extend the results presented in the DiffFluid paper[1]. The DiffFluid model showed that diffusion models combined with Transformers are capable of predicting fluid dynamics. It uses a denoising…
The phase behavior of rodlike molecules with polydisperse length and solvent-mediated attraction and repulsion is described by an extension of the Onsager theory for rigid rods. A phenomenological square-well potential is used to model…
The interdiffusion of a solvent into a polymer melt has been studied using large scale molecular dynamics and Monte Carlo simulation techniques. The solvent concentration profile and weight gain by the polymer have been measured as a…
We present a Ginzburg-Landau theory of inhomogeneous polyelectrolytes with a polar solvent. First, we take into account the molecular (solvation) interaction among the ions, the charged monomers, the uncharged monomers, and the solvent…
We use a general theory of the fluctuating electromagnetic field to calculate the friction force acting on a small neutral particle, e.g., a physisorbed molecule, or a nanoscale object with arbitrary dispersive and absorptive dielectric…
Dissipative particle dynamics (DPD) is a novel particle method for mesoscale modeling of complex fluids. DPD particles are often thought to represent packets of real atoms, and the physical scale probed in DPD models are determined by the…
Within a dipolar Poisson-Boltzmann theory including electrostatic correlations, we consider the effect of explicit solvent structure on solvent and ion partition confined to charged nanopores. We develop a relaxation scheme for the solution…
Any optical structure possesses resonance modes and its response to an excitation can be decomposed onto the quasinormal and numerical modes of discretized Maxwell's operator. In this paper, we consider a dielectric permittivity that is a…
Neutral particles in the plasma edge of fusion devices based on magnetic confinement are described by a transient kinetic equation incorporating ionization, recombination, and charge-exchange collisions. In charge-exchange dominated…
An analytical description of polymer melts and their mixtures as liquids of interacting soft colloidal particles is obtained from liquid-state theory. The derived center-of-mass pair correlation functions with no adjustable parameters…
In this paper, diffusion in polymer solutions undergoing evaporation of solvent is modeled as a coupled heat and mass transfer problem with moving boundary condition within the framework of nonequilibrium thermodynamics. The proposed…
We propose an efficient simulation algorithm based on the dissipative particle dynamics (DPD) method for studying electrohydrodynamic phenomena in electrolyte fluids. The fluid flow is mimicked with DPD particles while the evolution of the…
We construct a coarse-grained effective two-dimensional (2d) hydrodynamic theory as a theoretical model for a coupled system of a fluid membrane and a thin layer of a polar active fluid in its ordered state that is anchored to the membrane.…
The path probability method (PPM) in the tetrahedron-cactus approximation is applied to the Slater-Takagi model with dipole-dipole interaction for KH2PO4-type hydrogen-bonded ferroelectric crystals in order to derive a small dip structure…
We show the linear response theory of spatial-scale-dependent relaxation moduli for overdamped Brownian particle systems. We employ the Irving-Kirkwood stress tensor field as the microscopic stress tensor field. We show that the…
This work establishes the relaxation limit from the bipolar Euler-Poisson system to the bipolar drift-diffusion system, for data so that the latter has a smooth solution. A relative energy identity is developed for the bipolar fluid system…
In recent years, molecular dynamics (MD) simulations have emerged as a pivotal tool for understanding the structure, dynamics, and phase behavior in charged soft matter systems. To explore phenomena across greater length and time scales in…
We study electrostatic correlations in structured solvents confined to nanoscale systems. We derive variational equations of Netz-Orland type for a model liquid composed of finite size dipoles. These equations are solved for both dilute…
A dielectric solvation model is applied to the prediction of the equilibrium ionization of liquid water over a wide range of density and temperature with the objective of calibrating that model for the study of ionization in water of…
This article presents a numerical simulation of solvent diffusion in transition metal dichalcogenide based nanomaterials during solvothermal reaction, leading to layer exfoliation and, consequently, a reduction in the average nanoparticle…