Free energy of adsorption of water and calcium on the {10(1)over-bar-4} calcite surface
Free energy of adsorption of water and calcium on the {10(1)over-bar-4} calcite surface
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DOI：
10.1039/b311928a
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发表时间：
2004-01-07
影响因子：
4.9
通讯作者：
Parker, SC
中科院分区：
文献类型：
--
作者：
Kerisit, S;Parker, SC
方解石-水界面的分子动力学模拟表明，与先前计算的吸附焓相比，水的吸附自由能相对较小，这意味着大的熵变，并且钙在表面吸附的自由能分布与溶剂密度相关；这些计算使我们能够开始研究吸附和解吸速率，这是研究生长和溶解所必需的。
Molecular dynamics simulations of the calcite-water interface have shown that the free energy of adsorption of water is relatively small compared to the previously calculated enthalpy of adsorption implying a large entropy change and that the free energy profile of a calcium adsorbing on the surface correlates with the solvent density; these calculations allow us to begin to address the rates of adsorption and desorption which are essential for studying growth and dissolution.