Recent advances in biomedicine largely rely on the development in nanoengineering. As
the access to unique properties in biomaterials is not readily available from traditional …

Beyond explaining scientific curiosity, molecular self-assembly is an essential tool for the
controlled fabrication of nanoscale devices with the desired functionalities. Molecules …

Molecular dynamics is a popular method for evaluating the tensile stress behaviors of many
nanomaterials; however, few manuscripts include their thermostat and barostat dam** …

The molecular dynamics simulations are adopted to investigate the thermo-mechanical
properties of pyromellitic dianhydride (PMDA)/2-(4-aminophenyl)-1H-benzimidazole-5 …

The incorporation of stiff nano-additives (such as graphene) into a relatively soft polymer
material (such as epoxy) usually leads to an improvement in elastic properties (ie, Young's …

Three molecular simulation techniques to predict the gas sorption isotherms in a glassy
polymer membrane in contact with a single-or a mixed-gas reservoir have been tested on a …

Miscibility of polylactide (PLA) and polyhydroxybutyrate (PHB) is studied by the microsecond
atomistic molecular dynamics (MD) simulations for the first time. The model and the …

Over the past few decades, the enhancement of polymer thermal conductivity has attracted
considerable attention in the scientific community due to its potential for the development of …

The new hydrophobic octylamine‐based polybenzoxazines (POPBOs) and flexible aliphatic
chain donating hexa‐methylene diamine‐based polybenzoxazines (PHPBOs) have been …

Evaluation of interface strength is important in composite material design such as carbon
fiber reinforced plastic. Molecular simulation, which considers aspects such as chemical …