Nudged elastic stiffness band method: A method to solve kinks problems of reaction paths.
Sign Up to like & getrecommendations! Published in 2023 at "Journal of computational chemistry"
DOI: 10.1002/jcc.27169
Abstract: The nudged elastic band (NEB) method has been widely employed for reaction path (RP) finding; however, certain NEB calculations do not converge to the minimum energy paths (MEPs) because of the occurrence of kinks, which… read more here.
Keywords: elastic stiffness; stiffness band; nudged elastic; method ... See more keywords
Changes in micromechanical properties of Na-montmorillonite caused by CO2/H2O sorption
Sign Up to like & getrecommendations! Published in 2017 at "Computational Materials Science"
DOI: 10.1016/j.commatsci.2016.12.024
Abstract: Abstract CO 2 /H 2 O intercalation causes changes in the elastic mechanical properties of clay. This phenomenon is critical to geologic carbon sequestration (GCS) and enhancing oil rate (EOR) via CO 2 adsorption. In… read more here.
Keywords: stiffness; hydrated state; elastic stiffness; variable component ... See more keywords