Supersaturated calcium carbonate solutions are classical

Henzler, Katja; Fetisov, Evgenii O.; Galib, Mirza; Baer, Marcel D.; Legg, Benjamin A.; Borca, Camelia; Xto, Jacinta M.; Pin, Sonia; Fulton, John L.; Schenter, Gregory K.; Govind, Niranjan; Siepmann, J. Ilja; Mundy, Christopher J.; Huthwelker, Thomas; De Yoreo, James J.

doi:10.1126/sciadv.aao6283

Supersaturated calcium carbonate solutions are classical

Journal Article · Mon Jan 01 04:00:00 UTC 2018 · Science Advances

DOI:https://doi.org/10.1126/sciadv.aao6283· OSTI ID:1492305

; ; ; ; ; ; Xto, Jacinta M.; Pin, Sonia; ; ; ; ; ; ;

We will present a description of nucleation phenomena in the condensed phase that takes into account non-ideal solution effects associated with cluster-cluster interaction. To do this we employ aggregation-volume bias Monte Carlo simulation, making the estimation of free-energy of large pre-critical clusters of sizes 10-20 tractable. We will compare and contrast empirical potential and electronic structure (e.g. Density functional theory) based descriptions of molecular interaction associated with the nucleation of CaCO₃, highlighting free-energy trends and qualitative differences in populations of pre-critical clusters as a function of supersaturation. The influence of how the precise local interaction influences the non-ideal solution behavior on the nucleation and growth processes will be highlighted. This research was supported by the US Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences.

Research Organization:: Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)

Sponsoring Organization:: USDOE

DOE Contract Number:: AC05-76RL01830

OSTI ID:: 1492305

Report Number(s):: PNNL-SA-128147

Journal Information:: Science Advances, Journal Name: Science Advances Journal Issue: 1 Vol. 4; ISSN 2375-2548

Publisher:: AAAS

Country of Publication:: United States

Language:: English

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