Molecular dynamics simulations of Na2Si4O9 liquid at high pressure

Article Abstract:

The structural modifications during densification and associated changes in transport characteristics of a model silicate melt, Na2SiO9, were examined through the molecular dynamics simulations. The Na+, Si4+ and O2- self-diffusivities in Na2Si4O9 liquid to a pressure of 70 GPa were compared and utilized to approximate the viscosity of the liquid as a function of pressure. It was observed that the increase in the diffusivity of O2- and Si4+ decelerated and passed through a maximum at higher pressure with the diffusivities becoming increasingly decoupled.

Research, Silicates, Glass melting

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Molecular dynamics simulations of Cu(II) and the PHGGGWGQ octapeptide

Article Abstract:

Molecular dynamics simulations are used for investigating the interaction between [Cu.sup.2+] and the copper-binding octapeptide region in the human prion protein. The nonbonded models have showed a tendency for water-mediated interaction between the copper ion and different carbonyl oxygen atoms whereas the bonded model has showed that a carbonyl group has interacted directly with the copper ion in one of the apical position.

Electric properties, Copper compounds

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