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

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

Internet

http://purl.org/au-research/grants/arc/FT130100463
http://hdl.handle.net/20.500.11937/84792

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