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A First-Principles Study on the Hydration Behavior of (MgO)n Clusters and the Effect Mechanism of Anti-Hydration Agents

التفاصيل البيبلوغرافية
العنوان: A First-Principles Study on the Hydration Behavior of (MgO)n Clusters and the Effect Mechanism of Anti-Hydration Agents
المؤلفون: Yu Gao, Long Dong, Liang Huang, Zhong Huang, Faliang Li, Haijun Zhang, Shaowei Zhang
المصدر: Materials, Vol 15, Iss 10, p 3521 (2022)
بيانات النشر: MDPI AG, 2022.
سنة النشر: 2022
المجموعة: LCC:Technology
LCC:Electrical engineering. Electronics. Nuclear engineering
LCC:Engineering (General). Civil engineering (General)
LCC:Microscopy
LCC:Descriptive and experimental mechanics
مصطلحات موضوعية: MgO hydration, clusters, mechanism of hydration, anti-hydration agents, first-principles calculations, Technology, Electrical engineering. Electronics. Nuclear engineering, TK1-9971, Engineering (General). Civil engineering (General), TA1-2040, Microscopy, QH201-278.5, Descriptive and experimental mechanics, QC120-168.85
الوصف: 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)n (n = 1–6) at the molecular level and the effect mechanisms of several anti-hydration agents on the hydration of (MgO)4 were investigated with first-principles calculations. The results indicated that the following: (1) The smaller the (MgO)n cluster size, the more favorable the hydration of MgO and the tendency to convert into Mg(OH)2 crystal; (2) Anti-hydration agents can coordinate with the unsaturated Mg atom of (MgO)4 to form a bond, increasing the coordination number of Mg, thus reducing its activity when reacting with H2O; (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.
نوع الوثيقة: article
وصف الملف: electronic resource
اللغة: English
تدمد: 1996-1944
Relation: https://www.mdpi.com/1996-1944/15/10/3521; https://doaj.org/toc/1996-1944
DOI: 10.3390/ma15103521
URL الوصول: https://doaj.org/article/5fad6f82fdf34c3f9785bff9cf648340
رقم الأكسشن: edsdoj.5fad6f82fdf34c3f9785bff9cf648340
قاعدة البيانات: Directory of Open Access Journals
الوصف
تدمد:19961944
DOI:10.3390/ma15103521