An attempt is made in this work to combine the Lennard–Jones chain model (LJC) of self-diffusion coefficient with the statistical associating fluid theory (SAFT). The real non-spherical associating molecules are modeled as chains of tangent Lennard–Jones segments with association sites. An equation for the self-diffusion coefficient in a polyatomic associating fluid is presented as a product of...

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.

We investigate the time evolution of the heteropolymer model introduced by Iori, Marinari and Parisi to describe some of the features of protein folding mechanisms. We study how the (folded) shape of the chain evolves in time. We find that for short times the mean square distance (squared) between chain configurations evolves according to a power law, D ∼ tν . We discuss the influence of the qu...

The parameters for a representative two-body Morse potential are determined for the solidified inert gases by fitting to O'K solid data. This is done using first the harmonic approximation and subsequently the first-order self-consistent harmonic approximation, which provides an upper limit to the anharmonic correction, to describe the solid at O'K. On comparing the two cases, the effect on the...

2014 The structure of colloidal dispersions of eye lens 03B1-crystallin proteins was investigated using small angle X-ray scattering. The renormalized mean spherical approximation (RMSA), combined with a VerweyOverbeek (VO) potential, was used to analyse the results obtained at two different ionic strengths, for concentrations up to 0.20 g/cm3. This model correctly accounts for the experimental...

We implemented a search algorithm capable of finding the energetically most favorable and thus stable spatial configurations of particles interacting pairwise via potential functions, considering two different types of phenomena, namely cluster and lattice formation. This problem was successfully solved using concepts of genetic algorithms, in particular so-called phenotype algorithms introduce...

The main goal of this paper is to describe a method for exact inference in general hybrid Bayesian networks (BNs) (with a mixture of discrete and continuous chance variables). Our method consists of approximating general hybrid Bayesian networks by a mixture of Gaussians (MoG) BNs. There exists a fast algorithm by Lauritzen-Jensen (LJ) for making exact inferences in MoG Bayesian networks, and t...

We consider deformations in R of an infinite linear chain of atoms where each atom interacts with all others through a two-body potential. We compute the effect of an external force applied to the chain. At equilibrium, the positions of the particles satisfy an Euler-Lagrange equation. For large classes of potentials, we prove that every solution is well approximated by the solution of a contin...

We recently discovered 5 new putative globally optimum configurations for Morse clusters at ρ = 8. This report contains some algorithmic details as well as the structures 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 str...

Background Myocardial tissue characterization with T2-weighted imaging is an established technique for evaluating the presence of myocardial edema or iron overload (Kellman, P. MRM 2007, Anderson, LJ. EHJ 2001). More recently, both T2-mapping and apparent diffusion coefficient (ADC) mapping have emerged as quantitative techniques for characterizing edema (or iron overload) and water mobility. T...