Based on the fact the manipulation of fine nanoclusters calls for more precise modeling, the aim of this paper is to conduct an atomistic investigation for interaction analysis of particle-substrate system for pushing and positioning purposes. In the present research, 2D molecular dynamics simulations have been used to investigate such behaviors. Performing the planar simulations can provide a ...

In this work we develop a new algorithm for the efficient computation of Voigt/complex error function. particular, in approach propose two-domain scheme where number interpolation grid-points is dependent on input parameter $y$. The analysis performed shows that MATLAB implementation meets requirements radiative transfer applications involving HITRAN molecular spectroscopic database. run-time t...

Elements of evolutionary computation and molecular biology are combined to design a DNA evolutionary computation. The traditional test problem for evolutionary computation, OneMax problem is addressed. The key feature is the physical separation of DNA strands consistent with OneMax \ tness."

The field of biomolecular computation started 3.5 billion years ago on earth when the first life forms evolved. What distinguished these simple organisms from a collection of inanimate molecules was the ability to process information, and it is this ability of chemistry-based computation that powers life in its various forms even today. Our attempts at exploiting this rich molecular tool set fo...

In this research, IR and frontier molecular orbital computations were employed for investigating the influence of B12N12 on the energetic and thermodynamic parameters of TATB. The Computed enthalpy changes and Gibbs free energy variations showed TATB interaction with this nanostructure is exothermic, spontaneous and experimentally possible. The specific ...