Diffusion behaviors of liquid ammonia in the cellulose based on molecular dynamics simulation
Sign Up to like & getrecommendations! Published in 2019 at "International Journal of Clothing Science and Technology"
DOI: 10.1108/ijcst-12-2018-0163
Abstract: Purpose In the textile industry, liquid ammonia treatment is an important way to modify the structure of natural fibers. The purpose of this paper is to reveal the diffusion behaviors of liquid ammonia in cellulose.… read more here.
Keywords: behaviors liquid; hydrogen bonds; diffusion; ammonia cellulose ... See more keywords
Prediction of Adsorption and Diffusion Behaviors of CO2 and CH4 in All-Silica Zeolites Using Molecular Simulation
Sign Up to like & getrecommendations! Published in 2021 at "Membranes"
DOI: 10.3390/membranes11060392
Abstract: Computational chemistry is a promising technique for the prediction of material properties. Adsorption and diffusion behaviors in zeolite micropores are important for zeolite membranes. In this study, we investigated novel non-bonding interaction parameters of all-silica… read more here.
Keywords: co2 ch4; prediction; adsorption diffusion; diffusion behaviors ... See more keywords
Molecular Dynamics Simulation of Oxidative Aging Effect on Diffusion Behaviors of Oxygen and Cyclohexane in NBR
Sign Up to like & getrecommendations! Published in 2022 at "Polymers"
DOI: 10.3390/polym14102060
Abstract: The influences of thermal-oxidative aging on the diffusion behaviors of oxygen and cyclohexane in nitrile-butadiene rubber (NBR) at the micro-scale were investigated by molecular dynamics (MD) simulation. The two types of aged rubber models were… read more here.
Keywords: diffusion; diffusion behaviors; behaviors oxygen; oxidative aging ... See more keywords