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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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書目詳細資料
發表在:J Chem Phys
Main Authors: Hatch, Harold W., Hall, Steven W., Errington, Jeffrey R., Shen, Vincent K.
格式: Artigo
語言:Inglês
出版: 2019
主題:
在線閱讀: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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