相关论文: Surface-access limitation in catalytic porous mono…
We study a method based on Balancing Domain Decomposition by Constraints (BDDC) for a numerical solution of a single-phase flow in heterogenous porous media. The method solves for both flux and pressure variables. The fluxes are resolved in…
Zeolites, as representative porous materials, possess intricate three-dimensional frameworks that endow them with high surface areas and remarkable catalytic properties. There are a few factors that give a huge influence on the catalytic…
We designed spongy monoliths allowing liquid delivery to their surfaces through continuous nanopore systems (mean pore diameter ca. 40 nm). These nanoporous monoliths were flat or patterned with microspherical structures a few 10 microns in…
The quantification of surface area between mineral and reactive fluid is essential in environmental applications of reactive transport modelling. This quantity evolves with microstructures and is difficult to predict because the mechanisms…
The novel neural networks show great potential in solving partial differential equations. For single-phase flow problems in subsurface porous media with high-contrast coefficients, the key is to develop neural operators with accurate…
An a priori reduced order method based on the proper generalised decomposition (PGD) is proposed to compute parametric solutions involving turbulent incompressible flows of interest in an industrial context, using OpenFOAM. The PGD…
Computational fluid dynamics (CFD)-driven machine learning frameworks based on symbolic regression offer a promising pathway for turbulence model discovery, but are often hindered by numerical instability, residual stagnation, and…
Density functional theory (DFT) underpins modern atomistic simulations of transition-metal surfaces. It can predict key properties linked to catalytic performance, such as adsorption energies and barrier heights, enabling new paradigms in…
A series of First Principles calculations is undertaken to characterize and explain the enhancement of the catalytic activity of oxygen on top of very disordered nanomaterials of Pt. As the adsorption of OH fragment on top of the surfaces…
The study of multiphase flows in porous media is fundamental to various fields, including oil recovery, CO2 sequestration, hydrogeology, and others. Accurate predictions of fluid behavior in these systems can enhance process efficiency…
When we place conducting bodies in electrolyte solutions, their surface potential $\Phi_s$ appears to be much smaller in magnitude than the intrinsic one $\Phi_0$ and normally does not obey the classical electrostatic boundary condition of…
Phase interfaces in melting and solidification processes are strongly affected by the presence of convection in the liquid. One way of modeling their transient evolution is to couple an incompressible flow model to an energy balance in…
Low Reynolds number flow near a poroelastic interface can be found across scales in biological and engineered systems. We develop a 2D model of peristaltic flow confined under a poroelastic solid. In this geometry, the lower boundary is an…
We derive, from the dimensional cross-over criterion, a fundamental-measure density functional for parallel hard curved rectangles moving on a cylindrical surface. We derive it from the density functional of circular arcs of length $\sigma$…
Molecular adsorption at organic/metal interfaces depends on a range of mechanisms: covalent bonds, charge transfer, Pauli repulsion and van der Waals (vdW) interactions shape the potential energy surface (PES), making it key to…
Hybrid methods for simulating rarefied gas flows reduce computational cost by coupling a particle-based model, typically the direct simulation Monte Carlo (DSMC) method, to a continuum-based solver, i.e. a computational fluid dynamics (CFD)…
A new three-dimensional (3D) multiphase computational fluid dynamics (CFD) model for adsorption physics in packed beds of spherical beads is developed and validated. The model is constituted at a macroscopic scale that integrates new…
We introduce a new regularized interface method for proving existence of weak solutions to nonlinear moving boundary problems with low-regularity interfaces. We study a fluid-poroelastic structure interaction (FPSI) problem coupling the…
Charged colloidal monolayers at the interface between water and air (or oil) are used in a large number of chemical, physical and biological applications. Although a considerable experimental and theoretical effort has been devoted in the…
Electrochemical energy and substance conversion devices involve complex electrode processes, characterized by multiple charge transfer steps, competing pathways, and various intermediates. Such complexity makes it challenging to enhance…