Related papers: Model reduction for molecular diffusion in nanopor…
The internal dynamics of macro-molecular systems is characterized by widely separated time scales, ranging from fraction of ps to ns. In ordinary molecular dynamics simulations, the elementary time step dt used to integrate the equation of…
We report initial NMR studies of i) xenon gas diffusion in model heterogeneous porous media, and ii) continuous flow laser-polarized xenon gas. Both areas utilize the Pulsed Gradient Spin Echo techniques in the gas-phase, with the aim of…
In this work, a two-dimensional time-fractional subdiffusion model is developed to investigate the underlying transport phenomena evolving in a binary medium comprised of two sub-domains occupied by homogeneous material. We utilise an…
Theoretical and experimental investigations of water vapor interaction with porous materials are carried out both at the macro level and at the micro level. At the macro level, the influence of the arrangement structure of individual pores…
Computation of gas dispersal in urban places or hilly grounds requires a large amount of computer time when addressed with conventional multidimensional models. Those are usually based on two-phase flow or Navier-Stokes equations. Different…
Within the domain of molecular communications, researchers mimic the techniques in nature to come up with alternative communication methods for collaborating nanomachines. This work investigates the channel transfer function for molecular…
We study a reaction-diffusion model posed on two distinct spatial scales that accounts for diffusion, aggregation, fragmentation, and deposition of populations of colloidal particles within a porous material. In this model, the macroscopic…
We investigate the chemical dissolution of porous media using a network model in which the system is represented as a series of interconnected pipes with the diameter of each segment increasing in proportion to the local reactant…
We use Langevin dynamics (LD) simulations to investigate single-file diffusion (SFD) in a dilute solution of flexible linear polymers inside a narrow tube with periodic boundary conditions (a torus). The transition from SFD, where the time…
In this paper we explore the self-assembly patterns in a two dimensional colloidal system using extensive Langevin Dynamics simulations. The pair potential proposed to model the competitive interaction have a short range length scale…
Diffusion models have shown remarkable potential in planning and control tasks due to their ability to represent multimodal distributions over actions and trajectories. However, ensuring safety under constraints remains a critical challenge…
Diffusion models have emerged as powerful tools for molecular generation, particularly in the context of 3D molecular structures. Inspired by non-equilibrium statistical physics, these models can generate 3D molecular structures with…
Molecular dynamics simulations are a powerful tool to study diffusion processes in battery electrolyte and electrode materials. From a single molecular dynamics simulation many properties relevant to diffusion can be obtained, including the…
Inverse design problems are common in engineering and materials science. The forward direction, i.e., computing output quantities from design parameters, typically requires running a numerical simulation, such as a FEM, as an intermediate…
Transport of nanoscale objects in complex, structured environments plays a key role in a wide range of processes, from biomolecular dynamics in extracellular spaces to transport in porous materials such as filters and catalysts. While…
Understanding how gas mixtures diffuse and distribute within porous frameworks is central to designing advanced separation and storage materials. Here, we investigate the transport and spatial distribution of binary gas mixtures in a porous…
In this work we examine the dispersion of conservative tracers (bromide and fluorescein) in an experimentally-constructed three-dimensional dual-porosity porous medium. The medium is highly heterogeneous ($\sigma_Y^2=5.7$), and consists of…
Many inverse problems are ill-posed and need to be complemented by prior information that restricts the class of admissible models. Bayesian approaches encode this information as prior distributions that impose generic properties on the…
Beyond well-documented confinement and surface effects arising from the large internal surface and severely confining porosity of nanoporous hosts, the transport of nanoconfined fluids remains puzzling by many aspects. With striking…
Generative diffusion models have achieved remarkable success in producing high-quality images. However, these models typically operate in continuous intensity spaces, diffusing independently across pixels and color channels. As a result,…