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Royal Society of Chemistry, Physical Chemistry Chemical Physics, 9(25), p. 6768-6779, 2023

DOI: 10.1039/d2cp04881g

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Structural water in amorphous carbonate minerals: ab initio molecular dynamics simulations of X-ray pair distribution experiments

Journal article published in 2023 by Micah P. Prange ORCID, Sebastian T. Mergelsberg ORCID, Sebastien N. Kerisit ORCID
This paper is made freely available by the publisher.
This paper is made freely available by the publisher.

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Abstract

Ab initio molecular dynamics simulation reveals the short-range structure of amorphous magnesium, calcium, and strontium carbonates as a function of water content.