Recently, the supercooled Wahnstrom binary Lennard-Jones mixture was partially crystallized into MgZn(2) phase crystals in lengthy molecular dynamics simulations. We present molecular dynamics simulations of a modified Kob-Andersen binary Lennard-Jones mixture that also crystallizes in lengthy simulations here, however, by forming pure fcc crystals of the majority component. The two findings mo...

This series of papers is devoted to identifying and explaining the properties of strongly correlating liquids, i.e., liquids with more than 90% correlation between their virial W and potential energy U fluctuations in the NV T ensemble. Paper IV [N. Gnan et al., J. Chem. Phys. 131, 234504 (2009)] showed that strongly correlating liquids have “isomorphs”, which are curves in the phase diagram al...

A general method for obtaining minimal interatomic distance in molecule conformation problems is introduced. The method can be applied to a wide family of potential energy functions having reasonable properties. Using this method new lower bounds for the minimal inter-particle distance for the optimal Lennard-Jones and Morse potential functions are derived which are independent from the number ...

This paper introduces a general method for obtaining lower bounds for the total energy and the minimal inter-particle distance in optimal atom cluster problems with pair potential functions under weak general conditions on the pair potential. The bounds obtained are sharper than those previously known for both the Lennard-Jones potential and various Morse potentials. Statistics on the putative ...

The Lennard-Jones potential is the most widely-used function for description of non-bonded interactions in transferable force fields condensed phase. This not because it has an optimal...

Let F be a finite group with a Sylow 2-subgroup S that is normal and abelian. Using hyperelementary induction and cartesian squares, we prove that Cappell’s unitary nilpotent groups UNil∗(Z[F ];Z[F ],Z[F ]) have an induced isomorphism to the quotient of UNil∗(Z[S];Z[S],Z[S]) by the action of the group F/S. In particular, any finite group F of odd order has the same UNil-groups as the trivial gr...

The catalytic effect of graphene on the corannulene bowl-to-bowl inversion is confirmed in this paper using a pair-wise dispersion interaction model. In particular, continuum approach together with Lennard-Jones...