Molecular dynamics simulationDisplacement burstIncipient plasticity is realized in the nanoindentation load-depth response as a load-drop under a displacement controlled loading condition or as a displacement-burst under a load controlled loading condition. Experimental results indicate that the characteristics...
Tironi, Ilario G.Fontana, Patrickvan Gunsteren, Wilfred F.Taylor & Francis GroupMolecular SimulationTironi, I. G., P. Fontana, and W. F. van Gunsteren. 1996. A molecular dynamics simulation study of liquid carbon tetrachloride. Mol. Sim. 18:1-11....
Molecular Dynamics Simulation Study of a CO2-Switchable SurfactantMolecular DynamicsQuantum MechanicsSwitchable SurfactantWe computed molecular properties of a long-tail amidine surfactant (Ni-dodecyl-N,N-dimethyl-acetamidinium bicarbonate, DDAB) through quantum mechanics (QM) method. We then used molecular...
Molecular dynamics (MD) simulations were performed with the gromos96 program package to study the characters of GlnBP in both ligand-free and ligand-binding states. We also expected to provide some useful hints for understanding the mechanisms of inter-domain motions and ligand binding by analyzing...
On the origin of amorphous nanobridge formation behind the crack tip in an fcc-structured high-entropy alloy: A molecular dynamics simulation study Abstract The Cantor high-entropy alloy (HEA) is a concentered solid solution alloy with a face-centered cubic structure. While plastic deformation in ...
Molecular Dynamics (MD) simulations have been employed to model the growth stresses of body-centered cubic (BCC) metal thin films, with tungsten being the primary case study, as a function of various embryonic island textures, grain sizes, grain morphologies, deposition rates, and deposition energi...
in this work we focused our interest on the study of the effect of the ionic strength of the solution on the properties of the lipids that form an asymmetric membrane composed by dppc and dpps-. the molecular dynamics simulation was the simulation technique chosen to carry out the study. ...
Molecular packing of a lipid bilayer is described by APL. In molecular dynamics simulation, a pure lipid bilayer has the normal along z direction. The APL can be calculated by following equation: $$ {\text{APL}} = { }\frac{{L_{x} L_{y} }}{{N_{lipid} }} $$ ...
Molecular dynamics simulations were utilized to study the interaction of nanoparticulate Fe3O4 during the diffusion-limited aggregation process. Two model systems with different particle sizes (3 and 4 nm) were simulated. The particle size played a vital effect on the aggregation process and aggregati...
Molecular dynamics simulation for liquid water using a polarizable and flexible potential. Int J of Quant Chem. 1992;42:1209.Corongiu, G. (1992) ‘Molecular Dynamics Simulations for Liquid Water Using a Polarizable and Flexible Potential’, Int’l J. Quantum Chem. 42 , 1209–1235....