Bobby G. Sumpter

TL;DR: In this article, the classical dynamics of a polyethylene (PE) chain was found to exhibit low dimensional chaos at temperatures as low as a few Kelvin, which strongly suggest that classical molecular dynamic simulations in polymer systems can grossly overestimate vibrational motion, which consequently results in disordered structures.

TL;DR: In this paper, molecular dynamics simulations of collisions of nitrogen with a polyethylene surface are presented for collisional velocities between 2 and 10 km/s and compared to earlier results.

TL;DR: The density functional theory (DFT) can now describe bonding in molecules and solids with an accuracy which, for many classes of systems, is sufficient to compare quantitatively to experiments as discussed by the authors.

TL;DR: In this article, the geometric statement function (GSF) is used to estimate the vibrational mode frequency in the presence of chaotic motion on time scales twenty times shorter than the standard fast Fourier transform, with an improvement in the sensitivity of the results when initial dynamics conditions are carefully chosen.

TL;DR: Using molecular simulations, this work studies the interactions between two nanorods immersed in model RTILs at rod-rod separations where both structural and double layer forces are important.