Thermodynamically Consistent Force Field for Molecular Dynamics Simulations of Alkaline-Earth Carbonates and Their Aqueous Speciation

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Thermodynamically Consistent Force Field for Molecular Dynamics Simulations of Alkaline-Earth Carbonates and Their Aqueous Speciation

In recent years atomistic simulations have become increasingly important in providing molecular insight to complement experiments. Even for the seemingly simple case of ion-pair formation a detailed atomistic picture of the structure and relative stability of the contact, solvent-shared and solvent-...

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Bibliographic Details
Main Authors:	Raiteri, Paolo, Demichelis, Raffaella, Gale, Julian
Format:	Journal Article
Published:	2015
Online Access:	http://purl.org/au-research/grants/arc/DP0986999 http://hdl.handle.net/20.500.11937/28929

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