Zhangmin Wan from BiCMat group presented on molecular dynamics simulation for biomass

During our regular group meeting on June 13, 2022, Zhangmin Wan, a Ph.D. student from Biobased Colloids and Materials (BiCMat) group which is led by Professor Orlando Rojas, introduced his work on the molecular dynamic for biomass. Yan Yu, a Ph.D. candidate from our BBRG group collaborated with Zhangmin, Tianyu Guo, and other researchers to publish a research paper entitled “Energy pellets from whole-wheat straw processed with a deep eutectic solvent: A comprehensive thermal, molecular and environmental evaluation“. As part of the paper, Zhangmin applied molecular dynamics simulation on the elongation and extension of lignin on a matrix of cellulose at elevated temperatures to simulate the condition during the pelletization of wheat straw. His work showed that the extended lignin binds more strongly to the cellulose matrix than the non-extended lignin due to the increase in non-(covalent) bonded interactions. This result may help to explain the binding process during the pelletization and densification processes.