Department of Chemistry, University of Missouri-Columbia, Columbia, MO 65211-7600, USA.
Phys Chem Chem Phys. 2012 Jun 14;14(22):7929-33. doi: 10.1039/c2cp40824d. Epub 2012 May 2.
Free energies for graphene exfoliation from bilayer graphene using ionic liquids based on various cations paired with the bis(trifluoromethylsulfonyl)imide anion were determined from adaptive bias force-molecular dynamics (ABF-MD) simulation and fall in excellent qualitative agreement with experiment. This method has notable potential as an a priori screening tool for performance based rank order prediction of novel ionic liquids for the dispersion and exfoliation of various nanocarbons and inorganic graphene analogues.
使用基于各种阳离子与双（三氟甲烷磺酰基）亚胺阴离子配对的离子液体，从双层石墨烯中剥离石墨烯的自由能通过自适应偏置力分子动力学（ABF-MD）模拟确定，与实验结果非常吻合。该方法具有很大的潜力，可作为一种基于性能的新型离子液体的预先筛选工具，用于预测各种纳米碳和无机石墨烯类似物的分散和剥离性能。
