Dmitry Bedrov

TL;DR: Absence of a lamellar X-ray reflection at wavevector q ∼ 2π/d or its harmonics in synchrotron-based scattering experiments indicates that this periodic structure is achieved with no detectable associated modulation of the electron density, and thus has nematic rather than smectic molecular ordering.

TL;DR: This manuscript compares simulations using polarizable and nonpolarizable models for several classes of ionic systems, discussing the underlying physics that each approach includes or ignores, implications for implementation and computational efficiency, and the accuracy of properties predicted by these methods compared to experiments.

TL;DR: In this article, the authors carried out molecular dynamics simulations of model polymer-nanoparticle composites (PNCs) consisting of coarse-grained bead-necklace polymer chains and roughly spherical nanoparticles comprised of like beads for the purpose of gaining understanding of the influence of the nanoparticle-polymer interface on the viscoelastic properties of PNCs.

TL;DR: In this paper, the potential of mean force between nanoparticles was determined as a function of polymer molecular weight and strength of the polymer-nanoparticle interaction, and the results showed that the range of the matrix-induced interaction was greater than the direct nanoparticle−nanoparticles interaction employed in the simulations.

TL;DR: In this article, the isothermal elastic properties for β-, α-, and δ-octahydro-1,3,5,7,7-tetranitro- 1, 3, 5, 7, 7 -tetrazocine (HMX) polymorphs were calculated at room temperature and atmospheric pressure, and the elastic tensor was compared to one based on a fit to sound speed data yielding reasonably good agreement.