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Improving the efficiency of Monte Carlo simulations of ions using expanded grand canonical ensembles

While ionic liquids have promising applications as industrial solvents, predicting their fluid phase properties and coexistence remains a challenge. Grand canonical Monte Carlo simulation is an effective method for such predictions, but equilibration is hampered by the apparent requirement to insert...

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Bibliografske podrobnosti
izdano v:J Chem Phys
Main Authors: Hatch, Harold W., Hall, Steven W., Errington, Jeffrey R., Shen, Vincent K.
Format: Artigo
Jezik:Inglês
Izdano: 2019
Teme:
Online dostop:https://ncbi.nlm.nih.gov/pmc/articles/PMC7254863/
https://ncbi.nlm.nih.gov/pubmed/31615250
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.5123683
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