期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 23, 期 48, 页码 27253-27265出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/d1cp04226b
关键词
-
资金
- Australian Research Council [DP160100677, FT180100385/FL180100087]
- Curtin University
The study focuses on the interaction of small organic molecules containing carboxylate and ammonium functional groups with mineral ions in aqueous solution, using rigid-ion and polarizable force fields. The force fields are designed to be compatible with existing models for aqueous calcium carbonate, and their application to ion pairing in aqueous solution is studied in order to quantitatively determine the extent of association.
The interaction of organic molecules with mineral systems is relevant to a wide variety of scientific problems both in the environment and minerals processing. In this study, the coordination of small organics that contain the two most relevant functional groups for biomineralisation of calcium carbonate, namely carboxylate and ammonium, with the corresponding mineral ions are examined in aqueous solution. Specifically, two force fields have been examined based on rigid-ion or polarisable models, with the latter being within the AMOEBA formalism. Here the parameters for the rigid-ion model are determined to target the accurate reproduction of the hydration structure and solvation thermodynamics, while both force fields are designed to be compatible with the corresponding recently published models for aqueous calcium carbonate. The application of these force fields to ion pairing in aqueous solution is studied in order to quantitatively determine the extent of association.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据