Donald W. Brenner

TL;DR: An empirical many-body potential-energy expression is developed for hydrocarbons that can model intramolecular chemical bonding in a variety of small hydrocarbon molecules as well as graphite and diamond lattices based on Tersoff's covalent-bonding formalism with additional terms that correct for an inherent overbinding of radicals.

TL;DR: Brenner as mentioned in this paper presented a second generation potential energy function for solid carbon and hydrocarbon molecules that is based on an empirical bond order formalism, allowing for covalent bond breaking and forming with associated changes in atomic hybridization within a classical potential, producing a powerful method for modelling complex chemistry in large many-atom systems.

TL;DR: It is found that the strain energy per carbon relative to an unstrained graphite sheet goes as the inverse square of the tubule radius, R, and is insensitive to other aspects of the lattice structure, indicating that relationships derivable from continuum elastic theory persist well into the small radius limit.

TL;DR: In this article, the influence of chemical cross-links between a single-walled fullerene nanotube and a polymer matrix on the matrix−nanotube shear strength has been studied using molecular dynamics simulations.

TL;DR: The authors introduce an entropy-forming-ability descriptor capturing the synthesizability of high-entropy materials, and apply the model to the discovery of new refractory metal carbides.