Related papers: Multiscale modeling of solute diffusion in tribloc…
The problem of diffusion in a porous medium with a spatially varying porosity is considered. The particular microstructure analyzed comprises a collection of impenetrable spheres, though the methods developed are general. Two different…
Translational diffusion coefficients are routinely estimated from molecular dynamics simulations. Linear fits to mean squared displacement (MSD) curves have become the de facto standard, from simple liquids to complex biomacromolecules.…
Accurate modeling of contamination in subsurface flow and water aquifers is crucial for agriculture and environmental protection. Here, we demonstrate a parallel method to quantify the propagation of the uncertainty in the dispersal of…
We analyse the process of convective mixing in two-dimensional, homogeneous and isotropic porous media with dispersion. We considered a Rayleigh-Taylor instability in which the presence of a solute produces density differences driving the…
We study both experimentally and theoretically the self-assembly of binary block copolymers in dilute solution, where self-assembly is triggered by changing the solvent from the common good solvent THF to the selective solvent water, and…
Self-diffusion coefficients, $D^*$, are routinely estimated from molecular dynamics simulations by fitting a linear model to the observed mean-squared displacements (MSDs) of mobile species. MSDs derived from simulation exhibit statistical…
The remarkable capabilities of pretrained image diffusion models have been utilized not only for generating fixed-size images but also for creating panoramas. However, naive stitching of multiple images often results in visible seams.…
A coarse-grained multi-blob description of polymer solutions is presented, based on soft, transferable effective interactions between bonded and non-bonded blobs. The number of blobs is chosen such that the blob density does not exceed…
The space-time dynamics of rigid inhomogeneities (inclusions) free to move in a randomly fluctuating fluid bio-membrane is derived and numerically simulated as a function of the membrane shape changes. Both vertically placed (embedded)…
Solution self-assembly of amphiphilic block copolymers (BCs) is typically performed by a solvent-to-water exchange. However, BC assemblies are often trapped in metastable states depending on the mixing conditions such as the magnitude and…
We present mode-coupling theory (MCT) results for densely packed hard-sphere fluids confined between two parallel walls and compare them quantitatively to computer simulations. The numerical solution of MCT is calculated for the first time…
We introduce a simulation strategy to consistently couple continuum biomembrane dynamics to the motion of discrete biological macromolecules residing within or on the membrane. The methodology is used to study the diffusion of integral…
Discrete particle simulation, a combined approach of computational fluid dynamics and discrete methods such as DEM (Discrete Element Method), DSMC (Direct Simulation Monte Carlo), SPH (Smoothed Particle Hydrodynamics), PIC…
By means of the multicomponent Shan-Chen lattice Boltzmann method (LBM), we investigate the multiphase flow through porous media. Despite the excellent accuracy of the LBM, large domains result in unaffordable computational expenses. The…
Super-Droplet Method (SDM) is a probabilistic Monte-Carlo-type model of particle coagulation process, an alternative to the mean-field formulation of Smoluchowski. SDM as an algorithm has linear computational complexity with respect to the…
Sampling viable 3D structures (e.g., molecules and point clouds) with SE(3)-invariance using diffusion-based models proved promising in a variety of real-world applications, wherein SE(3)-invariant properties can be naturally characterized…
This paper presents a multiscale modeling framework (MMF) to model moist atmospheric limited-area weather. The MMF resolves large-scale convection using a coarse grid while simultaneously resolving local features through numerous fine local…
Diffusion probabilistic models have demonstrated significant potential in generating high-quality, realistic medical images, providing a promising solution to the persistent challenge of data scarcity in the medical field. Nevertheless,…
A parallel reservoir simulator has been developed, which is designed for large-scale black oil simulations. It handles three phases, including water, oil and gas, and three components, including water, oil and gas. This simulator can…
Diffuse-interface theory provides a foundation for the modeling and simulation of microstructure evolution in a very wide range of materials, and for the tracking/capturing of dynamic interfaces between different materials on larger scales.…