Emerging investigator series: ion diffusivities in nanoconfined interfacial water films contribute to mineral carbonation thresholds

Miller, Quin R.  S.; Kaszuba, John P.; Kerisit, Sebastien N.; Schaef, H. Todd; Bowden, Mark E.; McGrail, B. Peter; Rosso, Kevin M.

doi:10.1039/c9en01382b

Title: Emerging investigator series: ion diffusivities in nanoconfined interfacial water films contribute to mineral carbonation thresholds

Journal Article · Thu Feb 20 00:00:00 EST 2020 · Environmental Science: Nano

DOI:https://doi.org/10.1039/c9en01382b· OSTI ID:1633408

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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)

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.

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

Sponsoring Organization:: USDOE Office of Fossil Energy (FE)

Grant/Contract Number:: AC05-76RL01830

OSTI ID:: 1633408

Alternate ID(s):: OSTI ID: 1602886

Report Number(s):: PNNL-SA-149770; ESNNA4

Journal Information:: Environmental Science: Nano, Vol. 7, Issue 4; ISSN 2051-8153

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 19 works

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