相关论文: Gas Mixture Diffusion and Distribution in the Poro…
Metal-organic frameworks (MOFs) are of immense interest in applications such as gas storage and carbon capture due to their exceptional porosity and tunable chemistry. Their modular nature has enabled the use of template-based methods to…
Ab initio simulations are combined with in situ infrared spectroscopy to unveil the molecular transport of H$_2$, CO$_2$, and H$_2$O in the metal organic framework MOF-74-Mg. Our study uncovers---at the atomistic level---the major factors…
Recent machine learning models to accurately obtain gas adsorption isotherms focus on polymers or metal-organic frameworks (MOFs) separately. The difficulty in creating a unified model that can predict the adsorption trends in both types of…
We investigate the adsorption and diffusion behaviors of CO2, CH4, and N2 in interfacial systems composed of a polymer of intrinsic microporosity (PIM-1) and amorphous silica using grand canonical Monte Carlo (GCMC) and molecular dynamics…
The zeolitic imidazolate frameworks (ZIF) have emerged as a promising candidate for catalysis, carbon-dioxide (CO$_{2}$) capture and storage as well as flue gas separation due to their tunable porosity and chemical stability. ZIFs consists…
MOF/polymer composites have been widely investigated in the past decade for gas separation applications. However, the impact of MOF nanoparticle morphology and size in gas separation have not yet been systematically studied by computer…
The large number of possible structures of metal-organic frameworks (MOFs) and their limitless potential applications has motivated molecular modelers and researchers to develop methods and models to efficiently assess MOF performance. Some…
Porous materials are widely used for applications in gas storage and separation. The diffusive properties of a variety of gases in porous media can be modeled using molecular dynamics simulations that can be computationally demanding…
We present the state-of-the-art theoretical modeling, molecular simulation, and coarse-graining strategies for the transport of gases and liquids in nanoporous materials (pore size 1-100 nm). Special emphasis is placed on the transport of…
We consider a liquid bearing gas bubbles in a porous medium. When gas bubbles are immovably trapped in a porous matrix by surface-tension forces, the dominant mechanism of transfer of gas mass becomes the diffusion of gas molecules through…
The diffusion of gas through porous material is important to understand the physical processes underlying cometary activity. We study the diffusion of a rarefied gas (Knudsen regime) through a packed bed of monodisperse spheres via…
This paper presents a modeling framework---mathematical model and computational framework---to study the response of a plastic material due to the presence and transport of a chemical species in the host material. Such a modeling framework…
Cooperative adsorption of gases by porous frameworks permits more efficient uptake and removal than does the more usual non-cooperative (Langmuir-type) adsorption. Cooperativity, signaled by a step-like isotherm, is usually attributed to a…
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)…
Pore structures and gas transport properties in porous separators for polymer electrolyte fuel cells are evaluated both experimentally and through simulations. In the experiments, the gas permeabilities of two porous samples, a conventional…
The gas transport through non-volatile random porous media is investigated numerically. We extend our previous research of the transport of molecules inside the uppermost layer of a cometary surface (Skorov and Rickmann, 1995; Skorov et al.…
This work propose an application of the concept of fluctuating diffusivity to the diffusion of gas molecules in cementitious materials, particularly through a two-state fluctuating diffusivity (2SFD) model. The 2SFD model is utilized to…
Multicomponent gas transport is investigated with unprecedented precision by AC impedance analysis of porous YSZ anode-supported solid oxide fuel cells. A fuel gas mixture of H2-H2O-N2 is fed to the anode, and impedance data are measured…
Ion adsorption and dynamics in porous carbons is crucial for many technologies such as energy storage and desalination. Nuclear Magnetic Resonance (NMR) spectroscopy is a key method to investigate such systems thanks to the possibility to…
We derive a compositional compressible two-phase, liquid and gas, flow model for numerical simulations of hydrogen migration in deep geological repository for radioactive waste. This model includes capillary effects and the gas high…