Blaisten-Barojas E. – TechConnect Briefs

Monte Carlo simulation of the energetics and thermodynamics of polypyrrole in condensed phases

Helmick G., Abere Y., Blaisten-Barojas E., George Mason University, US

Polypyrrole (PPy) is a conducting polymer with a wide range of applications such as supercapacitors, sensors, batteries, actuators, and neural prosthetics. PPy is a popular polymer in experimentation not so easily accessed in computational modeling [...]

Distinctive thermoresponsive behavior of smart polymers solvated in glycerol from Molecular Dynamics

Hopkins S.D., Blaisten-Barojas E., George Mason University, US

Thermoresponsive polymers have been utilized in a broad range of medical and industrial applications as smart materials, including controlled drug delivery, and water treatment and desalination. While the behavior of such polymers has been modeled [...]

Structural Optimization of Nanoclusters with Adaptive Tempering Monte Carlo Method

Dong X., Blaisten-Barojas E., George Mason University, US

The Adaptive Tempering Monte Carlo (ATMC) method was proposed for the optimization of nanosystems. In the simulation, tempering is applied such that the temperature of the system is changed adaptively such that a multitude of [...]