Molecular Dynamics Simulation of Gas Diffusion in B2O3 and SiC

来源 :材料科学技术学报 | 被引量 : 0次 | 上传用户:chrisjane
下载到本地 , 更方便阅读
声明 : 本文档内容版权归属内容提供方 , 如果您对本文有版权争议 , 可与客服联系进行内容授权或下架
论文部分内容阅读
Molecular dynamics simulation using a universal force field has been employed to determine the diffusion coefficients of O2 and Na2SO4 vapor into B2O3 and SiC from 700 K to 1273 K, respectively. Einstein diffusion was observed in a 250~300 ps simulation.
其他文献
An accurate one-dimensional, heterogeneous model taking account of axial dispersion and heat transferto the reactor wall, and heat conduction through the reacto
In this work a system which consists of chitosan microcores entrapped in ethylcellulose is presented.Vitamin D2 was efficiently entrapped in chitosan microcores
The influences of annealing treatment on the electrochemical and structural properties of La0.75 Mg0.25-Ni2.8 Co0.5 hydrogen storage alloy were investigated by
Monte Carlo method is applied to investigate the kinetics of ammonia oxidative decomposition overthe commercial propylene ammoxidation catalyst(Mo-Bi). The simu
The different optical dispersion parameters of SrLaAlO4 single crystals have been studied by the transmission andreflection measurements at normal incidence for
New Fe-based multicomponent amorphous alloys have been developed recently based on empirical rulesfor large glass forming ability(GFA). In the present investiga
Chemical bond properties of YBa2Cu3O7 were studied by using the average band-gap model. The calculated results show that the covalency of Cu(1)-O bond is 0.406,
Human acidic and basic fibroblast growth factors (aFGF and bFGF) are classic and well characterized members of the heparin-binding growth factor family. Heparin
The convenient and useful raying mode was selected to develop the analysis module of ultrasonic parameters, and the simulation of ultrasonic propagation in typi