Force fields and Simulation Methods in Predictions of Adsorption

来源 :The 2013 International Workshop on Multiscale Modeling and S | 被引量 : 0次 | 上传用户：lzj60

【摘要】

：

　　In this talk,we present our works on first-principle predictions of adsorption isotherms.We demonstrate that both force field accuracy and simulation method

【作者】

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Huai Sun

【机构】

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SchoolofChemistryandChemicalEngineering,SJTU

【出处】

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The 2013 International Workshop on Multiscale Modeling and S

【发表日期】

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2013年4期

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　　In this talk,we present our works on first-principle predictions of adsorption isotherms.We demonstrate that both force field accuracy and simulation method contribute to the quality of prediction.

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Force fields and Simulation Methods in Predictions of Adsorption

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