It is important to find contact angle for a liquid to understand its wetting properties, capillarity and surface interaction energy with a surface. The estimation of contact angle from Non Equilibrium Molecular Dynamics (NEMD), where we need to track the changes in contact angle over a period of time is challenging compared to the estimation from a single image from an experimental measurement....

We present predictions for the statistical error due to finite sampling in the presence of thermal fluctuations in molecular simulation algorithms. Specifically, we present predictions for the error dependence on hydrodynamic parameters and the number of samples taken. Expressions for the common hydrodynamic variables of interest such as flow velocity, temperature, density, pressure, shear stre...

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 ...

surfactant molecules are used as interesting tools to study the structure, function and stability of proteins. protonation states of amino acids may be changed in the presence of surfactants. in this work, using experimental observations and molecular dynamic simulation, the effects of sodium dodecyl sulfate on the acid dissociation constants of tryptophan was examined. the acid–base equilibriu...

We present predictions for the statistical error due to finite sampling in the presence of thermal fluctuations in molecular simulation algorithms. Specifically, we establish how these errors depend on Mach number, Knudsen number, number of particles, etc. Expressions for the common hydrodynamic variables of interest such as flow velocity, temperature, density, pressure, shear stress, and heat ...

Molecular dynamics simulations are used to show that cyclic mechanical loading can relax the non-equilibrium grain boundary (GB) structures of nanocrystalline metals by dissipating energy and reducing the average atomic energy of the system, leading to higher strengths. The GB processes that dominate deformation in these materials allow low-energy boundary configurations to be found through kin...

Molecular simulation is a powerful tool for understanding and predicting thermophysical properties in systems both at equilibrium and away from equilibrium and composed of molecules ranging in complexity from spherically symmetric monatomic molecules to polymers. In recent years, our research group has applied molecular simulation to the study of supercritical aqueous solutions with the goal of...

In this work, we investigate nucleate pool boiling via non-equilibrium molecular dynamics simulations. The effect of nano-structured surface topography on nucleation and transition to a film-like regime is studied at the scale, by varying cavity aspect ratio, wall superheat, wettability through systematic parametric analysis conducted Lennard-Jones (LJ) system. interplay aforementioned factors ...

We use Brownian dynamics (BD) simulation of a coarse-grained (CG) bead-spring model of DNA to study the nonequilibrim dynamics of a single DNA molecule confined inside a rectangular nanochannel being squeezed with a sliding gasket piston or “nanodozer”. From our simulations we extract the nonequilibrim density profile c(x, t) of the squeezed molecule along the channel axis (x-coordinate) and th...

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...