Related papers: Multiscale modeling of solute diffusion in tribloc…
We present numerical calculations of lamellar phases of block copolymers at patterned surfaces. We model symmetric di-block copolymer films forming lamellar phases and the effect of geometrical and chemical surface patterning on the…
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…
The effective mixing behavior of solutes in porous media is fundamentally connected to the development of a local mixing interface between the two initial solutions, which is characterized by a complex lamellar structure. The deformation of…
A soft particle model for diblock (AB) copolymer melts is proposed. Each molecule is mapped onto two soft spheres built by Gaussian A- and B-monomer distributions. An approximate analytical expression for the joint distribution function for…
A simple manner to describe the diffusive relaxation of a colloidal fluid adsorbed in a porous medium is to model the porous medium as a set of spherical particles fixed in space at random positions with prescribed statistical structural…
We study diffusion of small light particles in a solvent which consists of large heavy particles. The intermolecular interactions are chosen to approximately mimic a water-sucrose (or water-polysaccharide) mixture. Both computer simulation…
Multicomponent multiphase reactive transport processes with dissolution-precipitation are widely encountered in energy and environment systems. A pore-scale two-phase multi-mixture model based on the lattice Boltzmann method (LBM) is…
Coupled nonlinear system of reaction-diffusion equations describing multi-component (species) interactions with heterogeneous coefficients is considered. Finite volume method based approximation for the space is used to construct…
An open-sourced multiphase Darcy-Brinkman approach is proposed to simulate two-phase flow in hybrid systems containing both solid-free regions and porous matrices. This micro-continuum model is rooted in elementary physics and volume…
We study perfusion by a multiscale model coupling diffusion in the tissue and diffusion along the one-dimensional segments representing the vasculature. We propose a block-diagonal preconditioner for the model equations and demonstrate its…
In this paper, we explore osmotic transport by means of molecular dynamics (MD) simulations. We first consider osmosis through a membrane, and investigate the reflection coefficient of an imperfectly semi-permeable membrane, in the dilute…
In this paper, we consider acoustic or electromagnetic scattering in two dimensions from an infinite three-layer medium with thousands of wavelength-size dielectric particles embedded in the middle layer. Such geometries are typical of…
A machine learning approach is presented to accelerate the computation of block polymer morphology evolution for large domains over long timescales. The strategy exploits the separation of characteristic times between coarse-grained…
Diffusion of particles through an heterogenous obstacle line is modeled as a two-dimensional diffusion problem with a one--directional nonlinear convective drift and is examined using two-scale asymptotic analysis. At the scale where the…
Discrete diffusion models have emerged as strong alternatives to autoregressive language models, with recent work initializing and fine-tuning a base unimodal model for bimodal generation. Diverging from previous approaches, we introduce…
Computational modelling of diffusion in heterogeneous media is prohibitively expensive for problems with fine-scale heterogeneities. A common strategy for resolving this issue is to decompose the domain into a number of non-overlapping…
Solute-surface interactions have garnered considerable interest in recent years as a novel control mechanism for driving unique fluid dynamics and particle transport with potential applications in fields such as biomedicine, the development…
Disordered hyperuniform (DHU) systems are recently discovered exotic states of matter, where (normalized) large-scale density fluctuations are completely suppressed as in crystals, even though the systems are isotropic and lack conventional…
Molecular dynamics simulations are carried out to investigate the diffusion behavior of penetrable-sphere model fluids characterized by a finite energy barrier $\epsilon$. The self-diffusion coefficient is evaluated from the time-dependent…
Direct pore scale simulations of two-fluid flow on digital rock images provide a promising tool to understand the role of surface wetting phenomena on flow and transport in geologic reservoirs. We present computational protocols that mimic…