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...
The molecular dynamics sputtering code SPUT2 was modified to permit investigation of core excitation in Al following bombardment with 5 keV Ar+ ions. This code was used to investigate sputtering mechanisms responsible for the ejection of core-excited atoms from solid surfaces. Simulations were carried...
A molecular dynamics simulation of a water model with intramolecular degrees of freedom. Mol. Phys. 60:193-203.Teleman O, Jonsson B, Engstrom S (1987) A molecular dynamics simulation of a water model with intramolecular degrees of freedom. Mol Phys 60:193–203...
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...
A molecular dynamics simulation for liquid water at room temperature is reported. A sample of 1000 water molecules has been analyzed with the Nieser–Corongiu–Clementi polarizable potential, to which is added vibrational flexibility. The sample was contained in a cubic box subject to periodic ...
Using a 3-centre Lennard-Jones plus Coulomb potential, we have performed a molecular dynamics simulation of liquid carbon disulphide at room temperature. The intramolecular vibrations have been included for the first time. The calculated liquid structure, the dynamical properties, the Raman spectrum, ...
lipid monolayer simulation/ A3620C Macromolecular conformation (statistics and dynamics) A8715H Biomolecular dynamics, molecular probes, molecular pattern recognitionNumerical simulation is often a useful tool f or investigating the behaviour of complex systems with many degrees of freedom. Of the two ...
An efficient molecular dynamics simulation method for solids is presented, where two different schemes are hybridized. This hybrid method can be processed at high speed over 10 times in comparison with conventional simulation methods.Computational Methods In Sciences And Engineering 2003doi:10.1142/...
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 simulations are performed for liquid molecules confined in a nanochannel bounded by two planar solid walls in the canonical ensemble (NVT). Fig. 1 shows the simulation system, where the simulation cell has the size of Lx = 5.83 nm, Ly = 3.85 nm, Lz = 7.22 nm and the ...