Related papers: Model reduction for molecular diffusion in nanopor…
Generative modeling of crystalline materials using diffusion models presents a series of challenges: the data distribution is characterized by inherent symmetries and involves multiple modalities, with some defined on specific manifolds.…
We study molecular diffusion in linear nanopores with different types of roughness in the so-called Knudsen regime. Knudsen diffusion represents the limiting case of molecular diffusion in pores, where mutual encounters of the molecules…
Mathematically modeling complex transport phenomena at the molecular level can be a powerful tool for identifying transport mechanisms and predicting macroscopic properties. We use two different stochastic time series models, parameterized…
We introduce a technique for extracting microstructural geometry from NMR lineshape analysis in porous materials at angstrom-scale resolution with the use of weak magnetic field gradients. Diverging from the generally held view of FID…
We use molecular dynamics simulations to study the diffusion of water inside deformed carbon nanotubes with different degrees of deformation at 300 K. We found that the number of hydrogen bonds that water forms depends on nanotube topology,…
We present the detailed analysis of the diffusive transport of spatially inhomogeneous fluid mixtures and the interplay between structural and dynamical properties varying on the atomic scale. The present treatment is based on different…
We investigate the upscaling of diffusive transport parameters as function of pore scale material structure using a stochastic framework. We focus on sub-REV (representative elementary volume) scale where the complexity of pore space…
Propagation of transient mechanical waves in porous media is numerically investigated in 1D. The framework is the linear Biot's model with frequency-independant coefficients. The coexistence of a propagating fast wave and a diffusive slow…
Understanding transport behavior in nanoconfined environments is critical to many natural and engineering systems, including cementitious materials, yet its molecular-level mechanisms remain poorly understood. Here, molecular dynamics (MD)…
In the present manuscript, we formulate a 3D mathematical model describing the capture of a contaminant in an adsorption column. The novelty of our approach involves the description of mass transfer by adsorption via a nonlinear evolution…
This study introduces a novel point-wise diffusion model that processes spatio-temporal points independently to efficiently predict complex physical systems with shape variations. This methodological contribution lies in applying forward…
A model linking the molecular-scale dynamics of fluids confined to nano-pores to nuclear magnetic resonance (NMR) relaxation rates is proposed. The model is fit to experimental NMR dispersions for water and oil in an oil shale assuming that…
Large-scale molecular dynamics simulations are used to simulate a layer of nanoparticles diffusing on the surface of a liquid. Both a low viscosity liquid, represented by Lennard-Jones monomers, and a high viscosity liquid, represented by…
The prediction of diffusion in solids is necessary to understand the microstructure evolution in materials out of equilibrium. Although one can reasonably predict diffusive transport coefficients using atomistic methods, these approaches…
The problem of mass diffusion in layered systems has relevance to applications in different scientific disciplines, e.g., chemistry, material science, soil science, and biomedical engineering. The mathematical challenge in these type of…
This paper studies the mechanisms of dispersion in the laminar flow through the pore space of a $3$-dimensional porous medium. We focus on pre-asymptotic transport prior to the asymptotic hydrodynamic dispersion regime, in which solute…
Accurate modeling of diffusive transport of nanoparticles across nanopores is a particularly challenging problem. The reason is that for such narrow pores the large surface-to-volume ratio amplifies the relevance of the nanoscopic details…
We study dynamics of a probe particle, which performs biased diffusive motion in a one-dimensional adsorbed monolayer of mobile hard-core particles undergoing continuous exchanges with a vapor phase. In terms of a mean-field-type approach,…
This paper deals with the numerical modeling of wave propagation in porous media described by Biot's theory. The viscous efforts between the fluid and the elastic skeleton are assumed to be a linear function of the relative velocity, which…
Diffusion models have successfully been applied to generative tasks in various continuous domains. However, applying diffusion to discrete categorical data remains a non-trivial task. Moreover, generation in continuous domains often…