Physico-chemical Properties of the Molten CuCl–CuCl2 System: Experiment, Thermodynamics and Molecular Dynamics Simulations

Расковалов, А. А.; Shevelin, P. Yu.

doi:10.1007/s10953-018-0817-x

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2018

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“…Amounts of A + and A 2+ cations were given in such way to keep electroneutrality and obtain desired ratio of A + / A 2+ concentrations. Short range interactions were given by pair potential suggested for CuCl-CuCl 2 binary system [11] since solid CuCl has a ZnS structure. Initial configurations were generated with the abovementioned site [7].…”

Section: Simulation Detailsmentioning

confidence: 99%

Hopping conductivity in a system with ZnS crystal lattice by non-constant force field molecular dynamics

Расковалов

2018

Chim.Tech.Acta

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In the paper non-constant force field molecular dynamics was used to study conductivity behavior on ZnS crystal lattice. The considered conductivity provided by electron hopping between localization centers placed randomly according to ZnS geometry. It was shown that the conductivity behavior depends on the maximal hopping distance. For the small distances the conductivity passes through the maximum around equimolar concentrations of electron donors and acceptors. Increasing in the maximal hopping distance leads to increasing in conductivity values and change shape of its concentration dependence.

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Section: Simulation Detailsmentioning

confidence: 99%