A First-Principles Study on the Hydration Behavior of (MgO)<sub>n</sub> Clusters and the Effect Mechanism of Anti-Hydration Agents
Magnesia-based refractory is widely used in high-temperature industries; its easy hydration is, however, a key concern in refractory processing. Understanding the hydration mechanism of MgO will help in solving its hydration problem. Herein, the hydration behavior of (MgO)<sub>n</sub> (n...
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2022-05-01
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| author | Yu Gao Long Dong Liang Huang Zhong Huang Faliang Li Haijun Zhang Shaowei Zhang |
| author_facet | Yu Gao Long Dong Liang Huang Zhong Huang Faliang Li Haijun Zhang Shaowei Zhang |
| author_sort | Yu Gao |
| collection | DOAJ |
| description | Magnesia-based refractory is widely used in high-temperature industries; its easy hydration is, however, a key concern in refractory processing. Understanding the hydration mechanism of MgO will help in solving its hydration problem. Herein, the hydration behavior of (MgO)<sub>n</sub> (n = 1–6) at the molecular level and the effect mechanisms of several anti-hydration agents on the hydration of (MgO)<sub>4</sub> were investigated with first-principles calculations. The results indicated that the following: (1) The smaller the (MgO)<sub>n</sub> cluster size, the more favorable the hydration of MgO and the tendency to convert into Mg(OH)<sub>2</sub> crystal; (2) Anti-hydration agents can coordinate with the unsaturated Mg atom of (MgO)<sub>4</sub> to form a bond, increasing the coordination number of Mg, thus reducing its activity when reacting with H<sub>2</sub>O; (3) The greater the number of −COOH groups and the longer the chain length in the anti-hydration agents, the better its effect of inhibiting the hydration of MgO. These findings could enhance the understanding of the mechanism of hydration of MgO and provide theoretical guidance for the design of novel anti-hydration agents. |
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| id | doaj.art-5fad6f82fdf34c3f9785bff9cf648340 |
| institution | Directory Open Access Journal |
| issn | 1996-1944 |
| language | English |
| last_indexed | 2024-03-10T03:30:49Z |
| publishDate | 2022-05-01 |
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| spelling | doaj.art-5fad6f82fdf34c3f9785bff9cf6483402023-11-23T11:56:38ZengMDPI AGMaterials1996-19442022-05-011510352110.3390/ma15103521A First-Principles Study on the Hydration Behavior of (MgO)<sub>n</sub> Clusters and the Effect Mechanism of Anti-Hydration AgentsYu Gao0Long Dong1Liang Huang2Zhong Huang3Faliang Li4Haijun Zhang5Shaowei Zhang6The State Key Laboratory of Refractories and Metallurgy, College of Materials and Metallurgy, Wuhan University of Science and Technology, Wuhan 430081, ChinaThe State Key Laboratory of Refractories and Metallurgy, College of Materials and Metallurgy, Wuhan University of Science and Technology, Wuhan 430081, ChinaThe State Key Laboratory of Refractories and Metallurgy, College of Materials and Metallurgy, Wuhan University of Science and Technology, Wuhan 430081, ChinaThe State Key Laboratory of Refractories and Metallurgy, College of Materials and Metallurgy, Wuhan University of Science and Technology, Wuhan 430081, ChinaThe State Key Laboratory of Refractories and Metallurgy, College of Materials and Metallurgy, Wuhan University of Science and Technology, Wuhan 430081, ChinaThe State Key Laboratory of Refractories and Metallurgy, College of Materials and Metallurgy, Wuhan University of Science and Technology, Wuhan 430081, ChinaCollege of Engineering, Mathematics and Physical Sciences, University of Exeter, Exeter EX4 4QF, UKMagnesia-based refractory is widely used in high-temperature industries; its easy hydration is, however, a key concern in refractory processing. Understanding the hydration mechanism of MgO will help in solving its hydration problem. Herein, the hydration behavior of (MgO)<sub>n</sub> (n = 1–6) at the molecular level and the effect mechanisms of several anti-hydration agents on the hydration of (MgO)<sub>4</sub> were investigated with first-principles calculations. The results indicated that the following: (1) The smaller the (MgO)<sub>n</sub> cluster size, the more favorable the hydration of MgO and the tendency to convert into Mg(OH)<sub>2</sub> crystal; (2) Anti-hydration agents can coordinate with the unsaturated Mg atom of (MgO)<sub>4</sub> to form a bond, increasing the coordination number of Mg, thus reducing its activity when reacting with H<sub>2</sub>O; (3) The greater the number of −COOH groups and the longer the chain length in the anti-hydration agents, the better its effect of inhibiting the hydration of MgO. These findings could enhance the understanding of the mechanism of hydration of MgO and provide theoretical guidance for the design of novel anti-hydration agents.https://www.mdpi.com/1996-1944/15/10/3521MgO hydrationclustersmechanism of hydrationanti-hydration agentsfirst-principles calculations |
| spellingShingle | Yu Gao Long Dong Liang Huang Zhong Huang Faliang Li Haijun Zhang Shaowei Zhang A First-Principles Study on the Hydration Behavior of (MgO)<sub>n</sub> Clusters and the Effect Mechanism of Anti-Hydration Agents Materials MgO hydration clusters mechanism of hydration anti-hydration agents first-principles calculations |
| title | A First-Principles Study on the Hydration Behavior of (MgO)<sub>n</sub> Clusters and the Effect Mechanism of Anti-Hydration Agents |
| title_full | A First-Principles Study on the Hydration Behavior of (MgO)<sub>n</sub> Clusters and the Effect Mechanism of Anti-Hydration Agents |
| title_fullStr | A First-Principles Study on the Hydration Behavior of (MgO)<sub>n</sub> Clusters and the Effect Mechanism of Anti-Hydration Agents |
| title_full_unstemmed | A First-Principles Study on the Hydration Behavior of (MgO)<sub>n</sub> Clusters and the Effect Mechanism of Anti-Hydration Agents |
| title_short | A First-Principles Study on the Hydration Behavior of (MgO)<sub>n</sub> Clusters and the Effect Mechanism of Anti-Hydration Agents |
| title_sort | first principles study on the hydration behavior of mgo sub n sub clusters and the effect mechanism of anti hydration agents |
| topic | MgO hydration clusters mechanism of hydration anti-hydration agents first-principles calculations |
| url | https://www.mdpi.com/1996-1944/15/10/3521 |
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