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Methodological approaches for the free energy calculations in electroactive SAMs

机译:电活性SAM中自由能计算的方法学方法

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We compare the Free Energy Perturbation (FEP) and Thermodynamic Integration (TI) approaches in slab-geometries where the electrostatic interactions are handled with the standard three-dimensionally Ewald summation technique. The comparison between FEP and TI is made through energy distributions in the analysis of the phase space sampling between the forward and backward directions, the reversibility of the perturbation, the number of windows and the consistency of the free energy decomposition into individual components. We report here free energy calculations in order to predict the shift in the redox potential in self-assembled monolayers (SAMs) as the coadsorbed chain length is changed. The reproduction of the free energies with respect to the electrolyte is tested on neutral and charged simulation cells.View full textDownload full textKeywordselectroactive self-assembled monolayers, molecular dynamics, free energy calculations, TI, FEPRelated var addthis_config = { ui_cobrand: "Taylor & Francis Online", services_compact: "citeulike,netvibes,twitter,technorati,delicious,linkedin,facebook,stumbleupon,digg,google,more", pubid: "ra-4dff56cd6bb1830b" }; Add to shortlist Link Permalink http://dx.doi.org/10.1080/00268976.2011.652680
机译:我们在平板几何中比较了自由能摄动(FEP)和热力学积分(TI)方法,在其中用标准的三维Ewald求和技术处理静电相互作用。 FEP和TI之间的比较是通过分析正向和反向之间的相空间采样,扰动的可逆性,窗口的数量以及自由能分解成单个分量的一致性来分析能量分布来进行的。我们在这里报告自由能的计算,以预测随着共吸附链长的改变,自组装单分子膜(SAMs)中氧化还原电势的变化。相对于电解质的自由能的再生在中性和带电的模拟电池上进行了测试。查看全文下载全文关键字电活性自组装单分子层,分子动力学,自由能计算,TI,FEP相关变量add add_config = {在线”,services_compact:“ citeulike,netvibes,twitter,technorati,可口,linkedin,facebook,stumbleupon,digg,google,更多”,发布号:“ ra-4dff56cd6bb1830b”};添加到候选列表链接永久链接http://dx.doi.org/10.1080/00268976.2011.652680

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