We recently discovered 5 new putative globally optimum configurations for Morse clusters at ρ = 8. This report contains the main algorithmic details as well as the structure determined with our method. Methodology After the success obtained in solving minimum energy conformation problems for Lennard-Jones clusters (see [LS02] and [LS03]) we recently adapted our twophase monotonic basin-hopping ...

We study an off-lattice protein toy model with two species of monomers interacting through modified Lennard-Jones interactions. Low energy configurations are optimized using the prunedenriched-Rosenbluth method (PERM), hitherto employed to native state searches only for off lattice models. For 2 dimensions we found states with lower energy than previously proposed putative ground states, for al...

The heat capacity and isomer distributions of the 38-atom Lennard-Jones cluster have been calculated in the canonical ensemble using parallel tempering Monte Carlo methods. A distinct region of temperature is identified that corresponds to equilibrium between the global minimum structure and the icosahedral basin of structures. This region of temperatures occurs below the melting peak of the he...

Different models for effective polarizability in water and the corresponding dispersion forces between dissolved molecules are explored in bulk water and near interfaces. We demonstrate that the attractive part of the Lennard-Jones parameters, i.e., the van der Waals parameter C6 (UvdW ≈ −C6/ρ), is strongly modified when two carbon dioxide (CO2) molecules are near an amorphous silica-water and ...

The canonical quantization of flux is performed. It is shown that according to the canonical flux quantization there must be a new uncertainty relation: e∆A m .∆x m ≥ ¯ h where A m and ∆x m ≥ l B are the electromagnetic gauge potential, the position uncertainty and the magnetic length, respectively. Other arguments in favour of this uncertainty relation are also discussed.

We investigate numerically the structure, thermodynamics, and relaxation behavior of a family of (n, 6) Lennard-Jones-like glass-forming binary mixtures interacting via pair potentials with variable softness, fixed well depth, and fixed well depth location. These constraints give rise to progressively more negative attractive tails upon softening, for separations greater than the potential ener...

We have developed a quantitatively accurate pairwise additive five-dimensional (5D) potential energy surface (PES) for H(2) in C(60) through fitting to the recently published infrared (IR) spectroscopic measurements of this system for H(2) in the vibrationally excited nu=1 state. The PES is based on the three-site H(2)-C pair potential introduced in this work, which in addition to the usual Len...

We present the status of the Farrell-Jones Conjecture for algebraic K-theory for a group G and arbitrary coefficient rings R. We add new groups for which the conjecture is known to be true and study inheritance properties. We discuss new applications, focussing on the Bass Conjecture, the Kaplansky Conjecture and conjectures generalizing Moody’s Induction Theorem. Thus we extend the class of gr...

During growth Van der Waals forces between the incident atoms and the substrate lead to steering with sometimes important implications for the morphology of the molecular-beam-epitaxyor sputter grown films. Deterministic classical trajectory calculations, modelling the atom-substrate interaction with a Lennard Jones potential, have been run to provide insight in the influence of the polar angle...

A new molecular model for ethylene oxide (C2H4O) is developed and optimized using experimental data on vapor pressure, bubble density, and enthalpy of vaporization. This simple molecular model, consisting of three Lennard–Jones sites plus one static point dipole, is used for predicting a wide variety of thermo-physical properties. These are phase equilibria, thermal, caloric, transport properti...