Entropy of Molecular Binding at Solvated Mineral Surfaces
Entropy of Molecular Binding at Solvated Mineral Surfaces
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DOI：
10.1021/jp407122u
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发表时间：
2014-01-23
影响因子：
3.7
通讯作者：
Harding, John H.
中科院分区：
文献类型：
--
作者：
Freeman, Cohn L.;Harding, John H.
我们提出了热力学积分模拟甘露糖和甲酸的{10.4}方解石表面上产生的自由能的结合值分别为-2.89和-1.64 kJ mol（-1），结合。我们从基于真空的模拟中提取结合熵，并使用这些值来确定表面水分子的结合熵，其类似于6 J mol（-1）K-1。
We present thermodynamic integration simulations for the binding of mannose and methanoic acid onto the {10.4} calcite surface producing free energy of binding values of -2.89 and -1.64 kJ mol(-1), respectively. We extract the entropy of binding from vacuum-based simulations and use these values to determine the entropy of binding for surface water molecules which is similar to 6 J mol(-1) K-1.