Theoretical Modeling of Multi-Site Cation Adsorption

该项目旨在建立一种新的多位点模型，用于研究质子和阳离子在氧化物和硅酸盐表面的吸附，该模型不依赖于水络合常数对表面平衡常数的经验预测。在新的多位点模型被校准后，表面平衡常数应该可以从底层晶体结构的性质中预测出来。该模型将使用已发表的表面滴定、溶液吸附和表面光谱的实验数据进行校准。该模型将能够预测许多不同矿物和溶液组成的吸附行为，这将有助于将该模型应用于自然界中的氧化物和硅酸盐。

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.