We show that an Ng bridge function modified version of the three-dimensional reference interaction site model (3D-RISM-NgB) solvation free energy method can accurately predict the hydration free energy (HFE) of a set of 504 organic molecules. To achieve this, a single unique constant parameter was adjusted to the computed HFE of single atom Lennard-Jones solutes. It is shown that 3D-RISM is rel...

Isomorphs are lines in the density-temperature plane of certain "strongly correlating" or "Roskilde simple" liquids where two-point structure and dynamics have been shown to be close to identical up to a scale transformation. Here we consider such a liquid, a Lennard-Jones glass former, and investigate the behavior along isomorphs of higher-order structural and dynamical correlations. We then c...

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...

A molecular dynamics simulation of vapor phase nucleation has been performed with 40,000 Lennard-Jones particles for the target gas and 0-160,000 particles for the carrier gas. Three carrier gas models are adopted, including a soft-core model, a Lennard-Jones model, and a modified Lennard-Jones model in which the attractive interaction can be adjusted. The effect of the carrier-gas pressure is ...

We improve the best known lower bounds on the distance between two points of a Morse cluster in R, with ρ ∈ [4.967, 15]. Our method is a generalization of the one applied to the Lennard-Jones potential in [2], and it also leads to improvements of lower bounds for the energy of a Morse cluster. Some of the numerical results have been announced in [1].

Nonequilibrium molecular dynamics calculations of the shear viscosity of supercritical carbon dioxide along the 313 K isotherm are reported. Three different intermolecular potential models of increasing complexity are considered: a spherically symmetric Lennard-Jones potential, a two-site Lennard-Jones potential, and a three-site potential which includes a quadrupole-quadrupole moment. Results ...