Insights into the effect of combustion-generated carbon nanoparticles on biological membranes: A computer simulation study

Article Abstract:

The computational investigation of the structural, dynamical and thermodynamic effects of combustion-generated carbon nanoparticles on a lipid bilayer using molecular dynamics (MD) simulations of atomistic molecular models is reported. The results have shown that particle shape and structure have significant effects on solvation, mobility, adsorption and permeation behavior of the particles.

Carbon compounds

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Dipolar ordering in the ripple phases of molecular-scale models of lipid membranes

Article Abstract:

The construction of molecular-scale lipid model and use of molecular dynamic simulation to analyze the role of head group dipoles in the formation of the ripple phase is described. The model is able to achieve an out-of-plane membrane corrugation that stabilizes the orientational ordering for the dipoles in the head groups which develop an anti-ferroelectric state.

Dipole moments

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Molecular dynamics simulation of Titanium dioxide nanoparticle sintering

Article Abstract:

The sintering of TiO(sub 2) nanoparticles using molecular dynamics simulation is studied to find that the sintering of anatase and rutile nanoparticles is very rapid and occurs in a few picoseconds. It is also found that the dipole-dipole interaction between sintering nanoparticles plays a very important role at temperatures away from melting point.

Titanium dioxide, Atomic properties

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