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Molecular Simulation Volume 47, 2021 - Issue 17
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Articles

Hydration inhibition mechanism of gypsum on tricalcium aluminate from ReaxFF molecular dynamics simulation and quantum chemical calculation

Jie Zhua College of Civil and Transportation Engineering, Hohai University, Nanjing, People’s Republic of ChinaORCID Iconhttps://orcid.org/0000-0002-7620-8233View further author information
ORCID Icon,
Dejian Shena College of Civil and Transportation Engineering, Hohai University, Nanjing, People’s Republic of ChinaCorrespondence[email protected]
ORCID Iconhttps://orcid.org/0000-0002-0283-6835View further author information
ORCID Icon,
Wei Wub School of Energy and Environment, Southeast University, Nanjing, People’s Republic of ChinaView further author information
,
Baosheng Jinb School of Energy and Environment, Southeast University, Nanjing, People’s Republic of ChinaView further author information
&
Shengxing Wua College of Civil and Transportation Engineering, Hohai University, Nanjing, People’s Republic of ChinaView further author information
Pages 1465-1476 | Received 06 Jul 2021, Accepted 18 Sep 2021, Published online: 28 Sep 2021
 
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ABSTRACT

To understand the hydration inhibition mechanism of gypsum (CaSO4·2H2O) on tricalcium aluminate (C3A), the very early hydration process of C3A in the presence of CaSO4·2H2O was investigated by ReaxFF molecular dynamics simulation and quantum chemical calculation. The adsorption propensity of H2O to the surface of CaSO4·2H2O and C3A, the penetration of H2O into CaSO4·2H2O and C3A, the diffusion of CaSO4·2H2O and C3A to H2O, and the structural changes at the interface of C3A were investigated by analyzing the adsorption configuration, penetration depth, diffusion distance, and the radial distribution function, respectively. The results showed that two forms of associative adsorption and dissociative adsorption were found on the surface of CaSO4·2H2O and C3A. The internal structure of CaSO4·2H2O was more conducive to the movement of H2O than that of C3A. The diffusibility of overall C3A was weaker than that of overall CaSO4·2H2O due to the cage-like structure of C3A. The sensitivity of the C3A structure was greater than that of CaSO4·2H2O structure to hydrolysis.

Acknowledgments

The financial support of the National Natural Science Foundation of China (grant number 51879092) is gratefully acknowledged. The support of the Fundamental Research Funds for the Central Universities (grant number 2019B52814) is also gratefully acknowledged. This work is also sponsored by Qing Lan Project of Jiangsu Province of China.

Disclosure statement

No potential conflict of interest was reported by the author(s).

Additional information

Funding

This work was supported by National Natural Science Foundation of China: [grant number 51879092]; Qing Lan Project of Jiangsu Province of China; Fundamental Research Funds for the Central Universities: [grant number 2019B52814].

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