{"title":"Monocarboluminate: Sorption dependence of thermal, elastic, and transport properties","authors":"Tulio Honorio","doi":"10.1111/jace.20246","DOIUrl":null,"url":null,"abstract":"<p>Monocarboaluminate is the major phase in calcium aluminate cements and is the main AFm phase in modern cement that incorporates limestone additions, including limestone calcined clay cement. This study reports thermal, elastic, and transport properties of monocarboaluminate obtained from molecular simulations. Properties and structural features are computed as a function of the relative humidity (RH) and water content. Full elastic, thermal expansion and thermal conductivity tensors are provided. Quantum-corrected estimates are provided for the heat capacity and thermal conductivity. Self-diffusion of interlayer species is also quantified, accounting for the subdiffusive regime. This work contributes to completing property data for critical phases in cement systems.</p>","PeriodicalId":200,"journal":{"name":"Journal of the American Ceramic Society","volume":"108 3","pages":""},"PeriodicalIF":3.5000,"publicationDate":"2024-11-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1111/jace.20246","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of the American Ceramic Society","FirstCategoryId":"88","ListUrlMain":"https://onlinelibrary.wiley.com/doi/10.1111/jace.20246","RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"MATERIALS SCIENCE, CERAMICS","Score":null,"Total":0}
引用次数: 0
Abstract
Monocarboaluminate is the major phase in calcium aluminate cements and is the main AFm phase in modern cement that incorporates limestone additions, including limestone calcined clay cement. This study reports thermal, elastic, and transport properties of monocarboaluminate obtained from molecular simulations. Properties and structural features are computed as a function of the relative humidity (RH) and water content. Full elastic, thermal expansion and thermal conductivity tensors are provided. Quantum-corrected estimates are provided for the heat capacity and thermal conductivity. Self-diffusion of interlayer species is also quantified, accounting for the subdiffusive regime. This work contributes to completing property data for critical phases in cement systems.
期刊介绍：
The Journal of the American Ceramic Society contains records of original research that provide insight into or describe the science of ceramic and glass materials and composites based on ceramics and glasses. These papers include reports on discovery, characterization, and analysis of new inorganic, non-metallic materials; synthesis methods; phase relationships; processing approaches; microstructure-property relationships; and functionalities. Of great interest are works that support understanding founded on fundamental principles using experimental, theoretical, or computational methods or combinations of those approaches. All the published papers must be of enduring value and relevant to the science of ceramics and glasses or composites based on those materials.
Papers on fundamental ceramic and glass science are welcome including those in the following areas:
Enabling materials for grand challenges[...]
Materials design, selection, synthesis and processing methods[...]
Characterization of compositions, structures, defects, and properties along with new methods [...]
Mechanisms, Theory, Modeling, and Simulation[...]
JACerS accepts submissions of full-length Articles reporting original research, in-depth Feature Articles, Reviews of the state-of-the-art with compelling analysis, and Rapid Communications which are short papers with sufficient novelty or impact to justify swift publication.
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