Molecular Dynamics Simulation of Amorphous Poly(3-hexylthiophene)
Sign Up to like & getrecommendations! Published in 2020 at "Macromolecules"
DOI: 10.1021/acs.macromol.0c00454
Abstract: Molecular dynamics (MD) simulations are employed to study the effect of chain length and temperature on the density and conformational properties of regioregular poly(3-hexylthiophene), also denote... read more here.
Keywords: poly hexylthiophene; molecular dynamics; simulation amorphous; dynamics simulation ... See more keywords
Ab Initio Simulation of Amorphous Graphite.
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DOI: 10.1103/physrevlett.128.236402
Abstract: An amorphous graphite material has been predicted from molecular dynamics simulation using ab initio methods. Carbon materials reveal a strong proclivity to convert into a sp^{2} network and then layer at temperatures near 3000 K within a… read more here.
Keywords: initio simulation; amorphous graphite; simulation; transition ... See more keywords