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 ...

according to recent achievements in nano technology we can see its effects in different engineering fields. in nano manufacture process the first essential step is modeling coordinately in order to make it available different software are developing for this propose.  in this paper nano modeling for two papers is developed first understanding structure in nano and micro size and second simulati...

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 study the operations of melting of Au15Ag40 nanoalloy have been studied using the molecular dynamic simulations through the Gupta multiparticle potential and the nonergodicity of simulations is eliminated by the multiple histogram method. The melting characteristics are determined by the analysis of variations in the potential energy. The calculations indicate that the melting of Au15Ag...

in this work, the thermal reaction of aluminum (al) and nickel oxide (nio) was investigated by molecular dynamics simulations. some effective features of reaction such as reaction temperature, the reaction mechanism, and diffusion rate of oxygen into aluminum structure were studied. reaxff force field was performed to study the al/nio thermite reaction behavior at five different temperatures (5...

Over the past years, two-dimensional materials such as graphene, phosphorene, silicene, and boron-nitride have attracted the attention of many researchers. After the successful synthesis of graphene, due to its many new applications, researches began to produce nanosheets from other elements, and among these elements, boron was one of the options. In the periodic table of elements, boron is ahe...

This paper is designed to examine the binding behavior of Coumarin with bovine -casein (βCN) through fluorescence spectroscopy and molecular modeling techniques. The data analysis on fluorescence titration experiments at various temperatures represents the enthalpy driven nature for the formation of Coumarin–βCN complex and the prevailed role of hydrogen bonds and van der Waals interactions in...

to investigate the interaction and adsorption of drug and carbon nanotube on human serum albumin, three anti-cancer drugs ([pd(phen)(r-gly)]no3, r = methyl, propyl and amyl) with different hydrophobic tails and anticancer activities were selected. these drugs have better anti-tumor activity and less side effects than that known cis-platinum drug. human serum albumin is also important for drug d...

ABSTRACT: Quantitative structure-activity relationship (QSAR) study on the piperidone-grafted mono- and bis-spirooxindole-hexahydropyrrolizines as potent butyrylcholinestrase (BuChE) inhibitors were carried out using statistical methods, molecular dynamics and molecular docking simulation. QSAR methodologies, including classification and regression tree (CART), multiple linear regression (MLR),...