Molecular mechanics modelling of amorphous silicon oxycarbide clusters by bottom-up approach
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Molecular Structure"
DOI: 10.1016/j.molstruc.2020.127930
Abstract: Abstract In this work, a large data set of SiCO amorphous clusters was created from predefined primary building units (PBUs), connected statistically using custom made Python interface to GULP program and employing ReaxFF force field.… read more here.
Keywords: bottom approach; molecular mechanics; mechanics modelling; modelling amorphous ... See more keywords
Modelling an amorphous biochar structure using classical molecular dynamics simulations
Sign Up to like & getrecommendations! Published in 2025 at "Pure and Applied Chemistry"
DOI: 10.1515/pac-2024-0327
Abstract: Abstract Biochar (BC) is a highly porous carbonaceous material with excellent adsorbent properties. The surface properties of BC can be modified to enhance the efficiency of adsorption of specific compounds. However, experimental studies into the… read more here.
Keywords: classical molecular; structure; biochar; molecular dynamics ... See more keywords