离子水合作用中离子特异性效应的范围
Range of ion specific effects in the hydration of ions
摘要：
在准化学方法中，离子的水合自由能被分解为一个化学项，该化学项考虑了配位球内的离子-水相互作用和非特异性贡献，该非特异性贡献考虑了填充（排除体积）和长程相互作用。化学项随配位球半径变化的变化是本体溶剂介质施加在配位球表面上的压缩力。对于Na+、K+、F-和Cl-离子，在这里考虑的这种压缩力对于具有类似电荷的离子变得相等，配位半径约为0.39 nm，并不比水分子大得多。这些结果表明，离子特异性效应是短程的，主要是由于局部离子-水相互作用的差异而产生的。
英文摘要：
Within the quasichemical approach, the hydration free energy of an ion is decomposed into a chemical term accounting for ion specific ion-water interactions within the coordination sphere and nonspecific contributions accounting for packing (excluded volume) and long range interactions. The change in the chemical term with a change in the radius of the coordination sphere is the compressive force exerted by the bulk solvent medium on the surface of the coordination sphere. For the Na+, K+, F-, and Cl- ions considered here this compressive force becomes equal for similarly charged ions for coordination radii of about 0.39 nm, not much larger than a water molecule. These results show that ion specific effects are short ranged and arise primarily due to differences in the local ion-water interactions.
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