Emerging investigator series: ion diffusivities in nanoconfined interfacial water films contribute to mineral carbonation thresholds
Abstract
The dynamics and reactivity of nanoconfined fluids play critical roles across a wide range of environmental and technological systems, though reaction mechanisms and kinetics are not well understood. Here, the carbonation kinetics of forsterite (Mg2SiO4) exposed to 90 atm supercritical carbon dioxide at 35–65 °C and 85–100% relative humidity (RH) was monitored with in situ X-ray diffraction, and partner molecular dynamics simulations were used to describe the free energy landscape of Mg2+ adsorption and diffusion on forsterite surfaces covered in water films 3–10 monolayers thick. The collective findings reveal how decreasing the water film thickness by ~1.4 monolayers, from ~0.92 to ~0.64 nm, inhibited reaction rates by up to 97%, promoted anhydrous Mg-carbonate (magnesite, MgCO3) precipitation, and more than doubled the apparent activation energy of carbonation. The transport simulations suggest that four monolayers are required to enable sufficiently facile Mg2+ diffusion, helping explain previously observed water film thickness-dependent reactivity thresholds.
- Authors:
-
[1];
[2];
[3];
[3];
[4];
[3]
- Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Physical and Computational Sciences Directorate; Univ. of Wyoming, Laramie, WY (United States)
- Univ. of Wyoming, Laramie, WY (United States)
- Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Physical and Computational Sciences Directorate
- Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Environmental Molecular Sciences Lab. (EMSL)
- Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
- Publication Date:
- Research Org.:
- Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
- Sponsoring Org.:
- USDOE Office of Fossil Energy (FE)
- OSTI Identifier:
- 1633408
- Alternate Identifier(s):
- OSTI ID: 1602886
- Report Number(s):
- PNNL-SA-149770
Journal ID: ISSN 2051-8153; ESNNA4
- Grant/Contract Number:
- AC05-76RL01830
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Environmental Science: Nano
- Additional Journal Information:
- Journal Volume: 7; Journal Issue: 4; Journal ID: ISSN 2051-8153
- Publisher:
- Royal Society of Chemistry
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 54 ENVIRONMENTAL SCIENCES
Citation Formats
Miller, Quin R. S., Kaszuba, John P., Kerisit, Sebastien N., Schaef, H. Todd, Bowden, Mark E., McGrail, B. Peter, and Rosso, Kevin M. Emerging investigator series: ion diffusivities in nanoconfined interfacial water films contribute to mineral carbonation thresholds. United States: N. p., 2020.
Web. doi:10.1039/c9en01382b.
Miller, Quin R. S., Kaszuba, John P., Kerisit, Sebastien N., Schaef, H. Todd, Bowden, Mark E., McGrail, B. Peter, & Rosso, Kevin M. Emerging investigator series: ion diffusivities in nanoconfined interfacial water films contribute to mineral carbonation thresholds. United States. https://doi.org/10.1039/c9en01382b
Miller, Quin R. S., Kaszuba, John P., Kerisit, Sebastien N., Schaef, H. Todd, Bowden, Mark E., McGrail, B. Peter, and Rosso, Kevin M. Thu .
"Emerging investigator series: ion diffusivities in nanoconfined interfacial water films contribute to mineral carbonation thresholds". United States. https://doi.org/10.1039/c9en01382b. https://www.osti.gov/servlets/purl/1633408.
@article{osti_1633408,
title = {Emerging investigator series: ion diffusivities in nanoconfined interfacial water films contribute to mineral carbonation thresholds},
author = {Miller, Quin R. S. and Kaszuba, John P. and Kerisit, Sebastien N. and Schaef, H. Todd and Bowden, Mark E. and McGrail, B. Peter and Rosso, Kevin M.},
abstractNote = {The dynamics and reactivity of nanoconfined fluids play critical roles across a wide range of environmental and technological systems, though reaction mechanisms and kinetics are not well understood. Here, the carbonation kinetics of forsterite (Mg2SiO4) exposed to 90 atm supercritical carbon dioxide at 35–65 °C and 85–100% relative humidity (RH) was monitored with in situ X-ray diffraction, and partner molecular dynamics simulations were used to describe the free energy landscape of Mg2+ adsorption and diffusion on forsterite surfaces covered in water films 3–10 monolayers thick. The collective findings reveal how decreasing the water film thickness by ~1.4 monolayers, from ~0.92 to ~0.64 nm, inhibited reaction rates by up to 97%, promoted anhydrous Mg-carbonate (magnesite, MgCO3) precipitation, and more than doubled the apparent activation energy of carbonation. The transport simulations suggest that four monolayers are required to enable sufficiently facile Mg2+ diffusion, helping explain previously observed water film thickness-dependent reactivity thresholds.},
doi = {10.1039/c9en01382b},
journal = {Environmental Science: Nano},
number = 4,
volume = 7,
place = {United States},
year = {2020},
month = {2}
}
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