Atomistic thermodynamics and kinetics of dicalcium silicate dissolution

Tao, Yong; Zare, Siavash; Wang, Fazhou; Qomi, Mohammad Javad Abdolhosseini

doi:10.1016/j.cemconres.2022.106833

Atomistic thermodynamics and kinetics of dicalcium silicate dissolution

Journal Article · Wed May 11 00:00:00 EDT 2022 · Cement and Concrete Research

DOI:https://doi.org/10.1016/j.cemconres.2022.106833· OSTI ID:1976939

Tao, Yong ^[1]; Zare, Siavash ^[2]; Wang, Fazhou ^[3]; Qomi, Mohammad Javad Abdolhosseini ^[2]

University of California, Irvine, CA (United States); Wuhan University of Technology (China); OSTI
University of California, Irvine, CA (United States)
Wuhan University of Technology (China)

Low-temperature cement manufacturing has garnered academic and industrial attention for its low environmental footprints. However, the sluggish hydration kinetics of the resultant cement affects their early-age strength development. This motivates fundamental studies to unravel the mechanistic picture of the dissolution process and discover science-informed pathways to accelerate hydration. Standard atomistic simulations seldomly exceed a microsecond making them impractical to study slow dissolution processes. We are using rare event sampling techniques, we provide the mechanistic picture of Ca²⁺ ion dissolution from a kink site on the dicalcium silicate surface. The Ca²⁺ ion dissolution is comprised of two sequential stages: breaking restraints from the kink sites to form a ledge adatom and detaching from the ledge/terrace adatom sites into the solution. The first and second stages feature free energy barriers of ~63 kJ/mol and ~ 29 kJ/mol respectively, making the first stage the rate-limiting step of the entire Ca²⁺ dissolution kinetics. Using the reactive flux method, the rate and equilibrium constants for each reaction step are calculated, which yield the Ca²⁺ ion activity of ~1.03 × 10^-5. The diffusion calculations indicate that the surface effects lower the self-diffusion coefficient of Ca²⁺ ions at the solid-water interface.

View Accepted Manuscript (DOE)

Research Organization:: University of California, Irvine, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division (CSGB); National Science Fund for Distinguished Young Scholars; China Scholarship Council; National Science Foundation (NSF)

Grant/Contract Number:: SC0022301

OSTI ID:: 1976939

Journal Information:: Cement and Concrete Research, Journal Name: Cement and Concrete Research Journal Issue: C Vol. 157; ISSN 0008-8846

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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