The observed decrease in local mode anharmonicity with increasing methyl substitution in butane is related to a change in potential energy along a methyl CH-stretching coordinate. The potential energy change is modeled by Lennard-Jones 6-12 and Morse potentials and the resultant potential parameters are discussed.

We explain the findings by Di Leonardo et al. [Phys. Rev. Lett. 84, 6054 (2000)10.1103/PhysRevLett.84.6054] that the effective temperature of a Lennard-Jones glass depends only on the final density in the volume and/or temperature jump that produces the glass. This is not only a property of the Lennard-Jones liquid, but a feature of all strongly correlating liquids. For such liquids data from a...

We propose a parameter-free algorithm for the identification of nearest neighbors. The algorithm is very easy to use and has a number of advantages over existing algorithms to identify nearest-neighbors. This solid-angle based nearest-neighbor algorithm (SANN) attributes to each possible neighbor a solid angle and determines the cutoff radius by the requirement that the sum of the solid angles ...

Thermal field soliton self-organization arising due to absorption of background atoms vibrations is observed in numerical experiment in nonlinear chain with Lennard-Jones potential at high temperature. At some stage intensive space-localized waves are formed and give additional peaks on high-energy tile of energy distribution unlike of Gibbs one.

The relative performances of different implementations of the Wang-Landau method are assessed on two classes of systems with continuous degrees of freedom, namely, two polypeptides and two atomic Lennard-Jones clusters. Parallel tempering Monte Carlo simulations serve as a reference, and we pay particular attention to the variations of the multiplicative factor f during the course of the simula...

We apply a recently introduced method for global optimization to determine the ground state energy and configuration for model metallic clusters. The global minimum for a given N–atom cluster is found by following the damped dynamics of the N particle system on an evolving potential energy surface. In this application, the time dependent interatomic potential interpolates adiabatically between ...

We show that a number of model liquids at fixed volume exhibit strong correlations between equilibrium fluctuations of the configurational parts of (instantaneous) pressure and energy. We present detailed results for 13 systems, showing in which systems these correlations are significant. These include Lennard-Jones liquids (both single- and two-component) and several other simple liquids, neit...

the virial coefficients can be obtained from statistical mechanics in connection with the intermolecular potentials. the intermolecular potential of polyatomic molecules is usually assumed to consist of a spherically symmetric component plus a contribution due to asphericaity of the molecular charge distribution. in this study, the second virial coefficients have been calculated for n2, co and ...

We perform simulations to investigate how the energy carried by a molecule transfers to others in an equilibrium gas model. For this purpose we consider a microcanonical ensemble of equilibrium gas systems; each of them contains a tagged molecule located at the same position initially. The ensuing transfer process of the energy initially carried by the tagged molecule is then exposed in terms o...

The motion of elastically coupled Brownian particles in ratchet-like potentials has attracted much recent interest due to its application to transport processes in many fields, including models of DNA polymers. We consider the influence of the type of interacting force on the transport of two particles in a one-dimensional flashing ratchet. Our aim is to examine whether the common assumption of...