Mapping scheme as key element in coarse-graining of methacrylate-based polymers

• Published in: Materials today communications Vol. 36; p. 106452
• Main Authors: Denda, Nils M., Behrens, Peter, Schneider, Andreas M.
• Format: Journal Article
• Language: English
• Published: Elsevier Ltd 01.08.2023
• Subjects: Coarse-graining; Molecular dynamics; Molecular modeling; Molecular dynamics; Molecular modeling; Coarse-graining

Atomistic molecular modelling of polymeric hybrid materials becomes more relevant with continually increasing computing power. Currently, the simulations are still limited to medium size atomistic models, although polymer dynamics demand large polymer chain models and time scales. Coarse-graining of...