Work

sulphate and molybdate incorporation at calcite-water interface - ab initio molecular dynamics data

Year: 2021

Type: dataset

Abstract: Provided here are ab initio molecular dynamics data files generated in CP2K, relating to the publication entitled Sulphate and Molybdate Incorporation at the Calcite-Water Interface: Insights from Ab Initio Molecular Dynamics. By Scott D. Midgley, Devis Di Tommaso, Dominik Fleitmann, Ricardo Grau-Crespo. We have provided the CP2K input file (.inp), the CP2K energy file (.ener), and a single geometry snapshot from the simulation (.xyz). It is not possible to share the fully dynamics trajectory, because each file is extremely large. N.B. for the sulphate ion in water, a corruption in the .ener file meant that it was not possible to share. Instead a list of MD energies are given as a .txt file, with energies in eV.

Source: Zenodo (CERN European Organization for Nuclear Research)

DOI: 10.5281/zenodo.5041441

Authors: Midgley, Scott D., Di Tommaso, Devis, Fleitmann, Dominik, Grau-Crespo, Ricardo

Institutions: University of Reading, Queen Mary University of London, University of Basel

Language: English

Topic: Calcium Carbonate Crystallization and Inhibition

Subfield: Biomaterials

Field: Materials Science

Domain: Physical Sciences

Open Access status: green

OpenAlex ID: W4393728958

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