Short-range repulsion within intermolecular force fields is conventionally described by either Lennard-Jones (A/r(12)) or Born-Mayer (A exp(-Br)) forms. Despite their widespread use, these simple functional forms are often unable to describe the interaction energy accurately over a broad range of intermolecular distances, thus creating challenges in the development of ab initio force fields and...

Blinded goldfish are known to respond to absolute rotation about the vertical axis by swimming so as to counteract the imposed rotation (Harden Jones, 1957). This reaction has also been found in blind cave fish, Anoptichthys jordam, and in normal goldfish in visual and absolute darkness (Howland, 1958). The experiments of Harden Jones in which the fish and the bowl containing the fish were rota...

Mixing effects have been investigated from molecular dynamics simulations at constant number of particles, volume, and temperature on the Kob-Andersen glass-forming Lennard-Jones atomic mixture A(x)B(1-x) for 0 < or = x < or = 1 compositions. Upon cooling, crystallization is observed for x < or = 0.5 and x > or = 0.9 compositions. The crystalline states can be described by a quite complex coexi...

The replica exchange statistical temperature Monte Carlo algorithm (RESTMC) is presented, extending the single-replica STMC algorithm [J. Kim, J. E. Straub, and T. Keyes, Phys. Rev. Lett. 97, 050601 (2006)] to alleviate the slow convergence of the conventional temperature replica exchange method (t-REM) with increasing system size. In contrast to the Gibbs-Boltzmann sampling at a specific tempe...

Prewetting transitions are studied for Lennard-Jones (LJ) based dimer forming associating fluids, on a structureless surface represented by LJ 9-3 type potential, for various association strengths using grand-canonical transition matrix Monte Carlo (GC-TMMC) and histogram reweighting techniques. Occurrences of prewetting transition are observed for association strengths: epsilon(af)=2.0, 4.0, 6...

We report the results of a large scale computer simulation of a binary supercooled Lennard-Jones liquid. We find that at low temperatures the curves for the mean squared displacement of a tagged particle for different temperatures fall onto a master curve when they are plotted versus rescaled time tD(T ), where D(T ) is the diffusion constant. The time range for which these curves follow the ma...

Raphael Mercier is a researcher at the Institute Jean-Pierre Bourgin, located at the Versailles node of INRA. He graduated from the University of Paris XI in 2001. After a postdoc at the University of Birmingham UK with Gareth Jones and Chris Franklin, he returned to Versailles, where he got a permanent position in 2003. His entire scientific career has been devoted to the study of meiosis in t...

Covering the solid lattice with a finite-element mesh produces a coarse-grained system of mesh nodes as pseudoatoms interacting through an effective potential energy that depends implicitly on the thermodynamic state. Use of the pseudoatomic Hamiltonian in a Monte Carlo simulation of the two-dimensional Lennard-Jones crystal yields equilibrium thermomechanical properties (e.g., isotropic stress...

GARCH-type models have been highly developed since Engle [1982] presented ARCH process 30 years ago. Different kinds of GARCH-type models are applicable to different kinds of research purposes. As documented by many literatures that short-memory processes with level shifts will exhibit properties that make standard tools conclude long-memory is present. Therefore, in this paper, we want to fore...

Phase changes in Lennard-Jones (LJ) clusters containing between 74 and 78 atoms are investigated by means of exchange Monte Carlo simulations in the canonical ensemble. The replica temperatures are self-adapted to facilitate the convergence. Although the 74- and 78-atom clusters have icosahedral global minima, the clusters with 75-77 atoms have decahedral ground-state structures and they underg...