Polymer systems have typical multiscale characteristics, both in space and time. The
mesoscopic properties of polymers are difficult to describe through traditional experimental …

Ion-containing polymers have continued to be an important research focus for several
decades due to their use as an electrolyte in energy storage and conversion devices …

This work studied polyphenylene oxide tetramethylammonium (PPO-TMA) anion exchange
membrane by dissipative particle dynamics (DPD) simulations. The simulation method is …

Ion-containing polymers are soft materials composed of polymeric chains and mobile ions.
Over the past several decades they have been the focus of considerable research and …

Polymeric membranes in an anion or a proton exchange membrane fuel cell need sufficient
hydration in order to provide a high hydroxide ion or proton conductivity. The water uptake …

Peptoids are biomimetic materials in which the substituent groups are located on the
nitrogen atom of the peptide bond, facilitating the formation of nanosheet structures as …

Recently, we have developed a new simulation scheme with dissipative particle dynamics
(DPD) based on non-empirical interaction parameters derived from a series of fragment …

An energy decomposition analysis is developed for the three-body expansion of the
fragment molecular orbital method at the level of density functional theory, density-functional …

We have been developing the ABINIT-MP program system as an original code for the
fragment molecular orbital (FMO) calculations. ABINIT-MP has several unique features such …

We have developed a reverse mapping system to convert mesoscale structures generated
by dissipative particle dynamics (DPD) simulations into nanoscale structures. This system is …