The formation and dissociation of bosonic molecules in an optical lattice, formed by spin-1/2 fermionic atoms, is considered in the presence of an attractive nearest-neighbor interaction. A mean-field approximation reveals three different phases at zero temperature: an empty, a condensate and a Mott-insulating phase. The density of fermionic atoms and the density of bosonic molecules indicate a...

2D fingerprint based similarity searching using a single bioactive reference is the most popular and effective virtual screening tool. In our last paper, we have introduced a novel method for similarity searching using Bayesian inference network (BIN). In this study, we have compared BIN with other similarity searching methods when multiple bioactive reference molecules are available. Three dif...

The movement of particles in a capillary electrophoretic system under electroosmotic flow was modeled using Monte Carlo simulation with the Metropolis algorithm. Two different cases repulsive and attractive interactions between molecules were taken into consideration. Simulation done spin-like system, where nearest second closest neighbors considered two separate steps modeling study. A total 2...

When a solid is dissolved in a solvent, it might dissociate or remain intact. If the former, it becomes solvated. This means that solvent molecules will form a solvent shell or solvation shell around the solute species. The number of such nearest neighbor solvent molecules is called the coordination number. Some examples, shown as snapshots from computer simulations of solvation, illustrate the...

We studied hydrogen-bonding assemblies in a series of dumbbell-shaped hydrazine derivatives, namely oxalyl N',N'-bis(3,4-dialkoxybenzoyl)-hydrazide (BFH-n, n = 4, 6, 8, 10) and oxalyl N',N'-dibenzoyl-hydrazide (FH-0). It has been demonstrated that NH-1 protons of BFH-n precipitated from tetrahydrofuran (THF) or dimethylformamide (DMF) were involved in intramolecular H-bonding to form 6-membered...

It is shown that the "two-libron" lines in the Raman spectrum of solid hydrogen result from the large cubic anharmonicity of the quadrupole-quadrupole Hamiltonian. A localized picture is used to describe the interaction of two librational excitations on neighboring molecules, and dynamic interactions with other molecules are treated perturbatively. In this approximation the average single-libro...

Aiming at a fundamental understanding of the defect chemistry pure ZnSe for optical and quantum applications, systematic density functional theory calculations with hybrid exchange-correlation functionals were performed to build an accurate database native defects in ZnSe, including isolated first nearest-neighbor defect–defect complexes. From formation energies, zinc vacancy is found be most p...

In this work, one and two-dimensional lattices are studied theoretically by a statistical mechanical approach. The nearest and next-nearest neighbor interactions are both taken into account, and the approximate thermodynamic properties of the lattices are calculated. The results of our calculations show that: (1) even though the next-nearest neighbor interaction may have an insignificant ef...

Abstract A hybrid Potts model where a random concentration p of the spins assume q 0 states and 1 − > is introduced. It known that when system homogeneous, with an integer spin number or , it undergoes second first order transition, respectively. argued there * such transition nature changed at *. This idea demonstrated analytically by simulations for two different types interaction: usual s...

This paper applies the elitist genetic algorithm to electric vehicle routing problem with time window. In initialization, proposes an improved neighbor initialization method for adaptive algorithm. The is used select nearest EV customer as next route be scheduled and make start from suitable first in of GA. It makes begins a neighboring directionality, which can inherited selection, crossover, ...