Chamara Somarathna

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Questions related from Chamara Somarathna

Tersoff potential for SiO2, Energy drift in nve ensemble?

Hello everyone, I'm studding thermal properties of amorphous SiO2(a-SiO2) via molecular dynamics(LAMMPS) using Tersoff potential(Interatomic potential for Si–O systems using Tersoff...

05 May 2020 4,818 2 View

Thermal conductivity over predict via molecular dynamic simulations (LAMMPS) in SPC/E, TIP4P and TIP4P/2005 water models?

I have been trying to calculate thermal conductivity of above mentioned rigid water models at 300K through LAMMPS in Gree-Kubo approach and for all the models, it over predict the results to the...

02 February 2020 4,425 4 View