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Diffusion models have shown remarkable empirical success in sampling from rich multi-modal distributions. Their inference relies on numerically solving a certain differential equation. This differential equation cannot be solved in closed…
We propose an approach that links density functional theory (DFT) and molecular dynamics (MD) simulation to study fluid behavior in nanopores in contact with bulk (macropores). It consists of two principal steps. First, the theoretical…
This paper describes the results of our theoretical and numerical studies of hydrodynamic interactions in a suspension of spherical particles confined between two parallel planar walls, under creeping-flow conditions. We propose a novel…
The spreading dynamics of surfactant molecules on a thin fluid layer is of both fundamental and practical interest. A mathematical model formulated by Gaver and Grotberg 1990 describing the spreading of a single layer of insoluble…
In this study we present a series of LES simulations employing the Super-Droplet Method (SDM) for representing aerosol, cloud and rain microphysics. SDM is a particle-based and probabilistic approach in which a Monte-Carlo type algorithm is…
On the basis of local nonequilibrium approach, the one-dimensional model of the solute diffusion during rapid solidification of the binary alloy in the semi-infinite volume is considered. Within the scope of the model it is supposed that…
We address the dynamics of adsorbed molecules (a fundamental issue in surface physics) within the framework of a Master Equation scheme, and study the diffusion of particles in a finite cubic lattice whose boundaries are at the $z=1$ and…
The present work is aimed at examining the ability of different models in predicting soot formation in Delft flame III, which is a non-premixed pilot stabilized natural gas flame. The turbulence-chemistry interactions are modeled using a…
When a fluid carrying a passive solute flows quickly through porous media, three key macroscale transport mechanisms occur. These mechanisms are diffusion, advection and dispersion, all of which depend on the microstructure of the porous…
We show that classical molecular density functional theory (MDFT), here in the homogeneous reference fluid approximation in which the functional is inferred from the properties of the bulk solvent, is a powerful new tool to study, at a…
The diffusion and flow of amorphous materials, such as glasses and granular materials, has resisted a simple microscopic description, analogous to defect theories for crystals. Early models were based on either gas-like inelastic collisions…
The discovery and study of new material systems rely on molecular simulations that often come with significant computational expense. We propose MDDM, a Molecular Dynamics Diffusion Model, which is capable of predicting a valid output…
A new method is presented for mesoscopic simulations of particle dispersions in nematic liquid crystal solvents. It allows efficient first-principle simulations of the dispersions involving many particles with many-body interactions…
The diffuse medium in and around galaxies can exist in a multi-phase state: small, cold gas clouds contributing significantly to the total mass embedded in pressure equilibrium with a hotter, more diffuse volume-filling component. Modeling…
The observed convective flows on the photosphere (e.g., supergranulation, granulation) play a key role in the Babcock-Leighton (BL) process to generate large-scale polar fields from sunspots fields. In most surface flux transport (SFT) and…
A model of multicellular systems with several types of cells is developed from the phase field model. The model is presented as a set of partial differential equations of the field variables, each of which expresses the shape of one cell.…
Emergent phenomena share the fascinating property of not being obvious consequences of the design of the system in which they appear. This characteristic is no less relevant when attempting to simulate such phenomena, given that the outcome…
When comparing measurements to numerical simulations of moisture transfer through porous materials a rush of the experimental moisture front is commonly observed in several works shown in the literature, with transient models that consider…
We introduce two discrete models of a collection of colliding particles with stored momentum and study the asymptotic growth of the mean-square displacement of an active particle. We prove that the models are superdiffusive in one dimension…
Solvent-based techniques usually involve preparing dilute blends of electron-donor and electron-acceptor materials dissolved in a volatile solvent. After some form of coating onto a substrate, the solvent evaporates. An initially…