Molecular dynamics simulations of adsorption and diffusion of gases in silicon-carbide nanotubes

摘要: Silicon carbide nanotubes (SiCNTs) are new materials with excellent properties, such as high thermal stability and mechanical strength, which much improved over those of their carboneous counterparts, namely, carbon (CNTs). Gas separation processes at temperatures pressures may be by developing mixed-matrix membranes that contain SiCNTs. Such also interest in other important processes, hydrogen production its storage, well supercritical adsorption. The structural parameters the nanotubes, i.e., diameter, curvature, chirality, interaction strength between gases nanotubes’ walls, play a fundamental role efficient use SiCNTs processes. We employ molecular dynamics simulations order to examine adsorption diffusion N2, H2, CO2, CH4, n-C4H10 SiCNTs, function pressure type zigzag, armchair, chiral ...