Theoretical Modeling of Multi-Site Cation Adsorption

9526623 Sverjensky该项目是开发一种新的多位点模型，用于质子和阳离子在氧化物和硅酸盐表面上的吸附，该模型不依赖于根据水溶液络合常数对表面平衡常数的经验预测。 在新的多位点模型已经被校准之后，表面平衡常数应该可以从下面的晶体结构的性质来预测。 该模型将使用已发表的实验数据进行校准，表面滴定，从溶液中吸附，和表面光谱。 该模型将使许多不同的矿物和溶液组合物的吸附行为的预测，这应该有利于该模型的应用到氧化物和硅酸盐的性质。

9526623 Sverjensky This project is to develop a new multi-site model for the adsorption of protons and cations onto oxide and silicate surfaces that does not depend on empirical prediction of surface equilibrium constants from aqueous complexation constants. After the new multi-site model has been calibrated, surface equilibrium constants should be predictable from the properties of the underlying crystal structure. The model will be calibrated using published experimental data for surface titration, adsorption from solution, and surface spectroscopy. The model will enable the prediction of adsorption behavior for many different mineral and solution compositions, which should facilitate the application of the model to both oxides and silicates in nature.