skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Supersaturated calcium carbonate solutions are classical

Abstract

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.

Authors:
ORCiD logo; ORCiD logo; ORCiD logo; ORCiD logo; ORCiD logo; ORCiD logo; ; ; ORCiD logo; ORCiD logo; ORCiD logo; ORCiD logo; ORCiD logo; ORCiD logo; ORCiD logo
Publication Date:
Research Org.:
Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1430413
Report Number(s):
PNNL-SA-128147
Journal ID: ISSN 2375-2548; KC0301050
DOE Contract Number:  
AC05-76RL01830
Resource Type:
Journal Article
Journal Name:
Science Advances
Additional Journal Information:
Journal Volume: 4; Journal Issue: 1; Journal ID: ISSN 2375-2548
Publisher:
AAAS
Country of Publication:
United States
Language:
English

Citation Formats

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, and De Yoreo, James J. Supersaturated calcium carbonate solutions are classical. United States: N. p., 2018. Web. doi:10.1126/sciadv.aao6283.
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. Supersaturated calcium carbonate solutions are classical. United States. doi:10.1126/sciadv.aao6283.
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, and De Yoreo, James J. Mon . "Supersaturated calcium carbonate solutions are classical". United States. doi:10.1126/sciadv.aao6283.
@article{osti_1430413,
title = {Supersaturated calcium carbonate solutions are classical},
author = {Henzler, Katja and Fetisov, Evgenii O. and Galib, Mirza and Baer, Marcel D. and Legg, Benjamin A. and Borca, Camelia and Xto, Jacinta M. and Pin, Sonia and Fulton, John L. and Schenter, Gregory K. and Govind, Niranjan and Siepmann, J. Ilja and Mundy, Christopher J. and Huthwelker, Thomas and De Yoreo, James J.},
abstractNote = {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.},
doi = {10.1126/sciadv.aao6283},
journal = {Science Advances},
issn = {2375-2548},
number = 1,
volume = 4,
place = {United States},
year = {2018},
month = {1}
}