Ion Pairing and Multiple Ion Binding in Calcium Carbonate Solutions Based on a Polarizable AMOEBA Force Field and Ab Initio Molecular Dynamics

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Ion Pairing and Multiple Ion Binding in Calcium Carbonate Solutions Based on a Polarizable AMOEBA Force Field and Ab Initio Molecular Dynamics

The speciation of calcium carbonate in water is important to the geochemistry of the world's oceans and has ignited significant debate regarding the mechanism by which nucleation occurs. Here, it is vital to be able to quantify the thermodynamics of ion pairing versus higher order association p...

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Bibliographic Details
Main Authors:	Raiteri, Paolo, Schuitemaker, Alicia, Gale, Julian
Format:	Journal Article
Language:	English
Published:	AMER CHEMICAL SOC 2020
Subjects:	Science & Technology Physical Sciences Chemistry, Physical Chemistry DIFFUSION-COEFFICIENTS DISSOCIATION-CONSTANTS SELF-DIFFUSION WATER MODEL SIMULATIONS DENSITY THERMODYNAMICS MECHANICS HYDRATION
Online Access:	http://purl.org/au-research/grants/arc/FT130100463 http://hdl.handle.net/20.500.11937/84792

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