Computational methods can play a significant role in characterization of the carbon-based nanocomposites by providing simulation results. In this paper, we prepared a brief review of the mechanical properties of carbon nanotubes (CNTs), Graphene, and coiled carbon nanotube (CCNTs) reinforced nanocomposites. Varies simulation studies in mechanical properties of nanocomposites including represent...

The mechanical properties including elastic stiffness constants as well as bulk modulus of Palladium (Pd) nanowire were calculated in the constant temperature and pressure (NPT), ensemble by molecular dynamics (MD) simulation technique. The quantum Sutton-Chen (Q-SC) many-body potential was used to calculate the cohesive energy as well as forces experience by every atoms. The temperature and pr...

In this study, we have investigated radius dependence of hydrogen storage within armchair (n,n) single walled carbon nanotubes (SWCNT) in a square arrays. To this aim, we have employed equilibrium molecular dynamics (MD) simulation. Our simulations results reveal that radius of carbon nanotubes are an important and influent factor in hydrogen distribution inside carbon nanotubes and consequentl...

Cylotrimethylenetrinitramine (RDX), with the chemical formula C3H6N6O6,is an energetic organic molecule used widely in military and industrial commodities ofexplosives. By stimulating RDX through exerting temperature or mechanical conditionssuch as impact or friction, decomposition reaction occurs at a very high rate. Moleculardynamics techniques and LAMMPS code with Rea...

despite a quite short early history, computational drug design and discovery methods can now be efficient in reducing costs and speeding up drug developing procedure. melanocortin-4 receptor (mc4r) is a g protein-coupled receptor implicated in the regulation of body weight. despite its clinical reputation, there is a lack of in-depth knowledge about structure and behavior of mc4r in lipid bilay...

Thermostats As we have presented it so far, molecular dynamics is performed in the microcanonical ensemble of constant NVE variables (and technically also: total momentum P). We found that we could estimate the temperature using thermodynamic averages. It is often desirable, however, to specify the temperature a priori and perform a simulation in the canonical ensemble. There are several approa...

A Reduced Basis Method for Molecular Dynamics Simulation

based on the notion of micro-structure in linear elasticity presented by mindlin, a newextended continuum mechanics (ecm) formulation is derived which can be utilized to model thematerial behavior at atomic scale. an attempt has been made to present a formulation capable ofproducing the molecular dynamics (md) simulation results with less computational effort. to thisend, some new kinematical v...

On the basis of empirical evidence from molecular dynamics simulations, molecular conformational space can be described by means of a partition of central conical regions (cells) characterized by the dominance relations between cartesian coordinates. This work presents a geometric and combinatorial description of the cell arrangement which is polar to a 3x(N-1)-dimensional polytope. Conformatio...