Jieshuo Wan, Bin Liu, Hao Wang, Wei Chen, Fazhou Wang, Yuanzheng Yue, Neng Li
{"title":"通过 sp2 到 sp3 转变与氨基酸杂化实现高强度和高韧性方解石","authors":"Jieshuo Wan, Bin Liu, Hao Wang, Wei Chen, Fazhou Wang, Yuanzheng Yue, Neng Li","doi":"10.1016/j.xcrp.2024.102106","DOIUrl":null,"url":null,"abstract":"<p>Biocalcite, which comprises organic and inorganic components, presents mechanical properties that exceed those of pure calcite. However, the mechanism by which incorporated organic components influence the structure and mechanical properties of calcite remains unclear. To investigate the structure-property relationship in biocalcite, we conducted modeling studies on the interaction between embedded amino acids and calcite. Our findings reveal the formation of C–C covalent bonds between two carboxyl groups when oxygen atoms interact with hydrogen bonds or O–H covalent bonds, suggesting a transformation in the hybrid orbital of carbon atoms from <em>sp</em><sup><em>2</em></sup> to <em>sp</em><sup><em>3</em></sup>. Bader charge calculations on amino acids demonstrate that the strength of the newly formed C–C covalent bonds depends on the presence of a hydrogen atom attached to the carboxyl group. Stress-strain calculations illustrate that the overall bond order of the Ca–O ionic bonds plays a pivotal role in governing the mechanical properties of biocalcite.</p>","PeriodicalId":9703,"journal":{"name":"Cell Reports Physical Science","volume":null,"pages":null},"PeriodicalIF":7.9000,"publicationDate":"2024-07-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"High-strength and -toughness calcite through hybridization with amino acids by sp2 to sp3 transformation\",\"authors\":\"Jieshuo Wan, Bin Liu, Hao Wang, Wei Chen, Fazhou Wang, Yuanzheng Yue, Neng Li\",\"doi\":\"10.1016/j.xcrp.2024.102106\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p>Biocalcite, which comprises organic and inorganic components, presents mechanical properties that exceed those of pure calcite. However, the mechanism by which incorporated organic components influence the structure and mechanical properties of calcite remains unclear. To investigate the structure-property relationship in biocalcite, we conducted modeling studies on the interaction between embedded amino acids and calcite. Our findings reveal the formation of C–C covalent bonds between two carboxyl groups when oxygen atoms interact with hydrogen bonds or O–H covalent bonds, suggesting a transformation in the hybrid orbital of carbon atoms from <em>sp</em><sup><em>2</em></sup> to <em>sp</em><sup><em>3</em></sup>. Bader charge calculations on amino acids demonstrate that the strength of the newly formed C–C covalent bonds depends on the presence of a hydrogen atom attached to the carboxyl group. Stress-strain calculations illustrate that the overall bond order of the Ca–O ionic bonds plays a pivotal role in governing the mechanical properties of biocalcite.</p>\",\"PeriodicalId\":9703,\"journal\":{\"name\":\"Cell Reports Physical Science\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":7.9000,\"publicationDate\":\"2024-07-12\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Cell Reports Physical Science\",\"FirstCategoryId\":\"103\",\"ListUrlMain\":\"https://doi.org/10.1016/j.xcrp.2024.102106\",\"RegionNum\":2,\"RegionCategory\":\"综合性期刊\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q1\",\"JCRName\":\"CHEMISTRY, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Cell Reports Physical Science","FirstCategoryId":"103","ListUrlMain":"https://doi.org/10.1016/j.xcrp.2024.102106","RegionNum":2,"RegionCategory":"综合性期刊","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
High-strength and -toughness calcite through hybridization with amino acids by sp2 to sp3 transformation
Biocalcite, which comprises organic and inorganic components, presents mechanical properties that exceed those of pure calcite. However, the mechanism by which incorporated organic components influence the structure and mechanical properties of calcite remains unclear. To investigate the structure-property relationship in biocalcite, we conducted modeling studies on the interaction between embedded amino acids and calcite. Our findings reveal the formation of C–C covalent bonds between two carboxyl groups when oxygen atoms interact with hydrogen bonds or O–H covalent bonds, suggesting a transformation in the hybrid orbital of carbon atoms from sp2 to sp3. Bader charge calculations on amino acids demonstrate that the strength of the newly formed C–C covalent bonds depends on the presence of a hydrogen atom attached to the carboxyl group. Stress-strain calculations illustrate that the overall bond order of the Ca–O ionic bonds plays a pivotal role in governing the mechanical properties of biocalcite.
期刊介绍:
Cell Reports Physical Science, a premium open-access journal from Cell Press, features high-quality, cutting-edge research spanning the physical sciences. It serves as an open forum fostering collaboration among physical scientists while championing open science principles. Published works must signify significant advancements in fundamental insight or technological applications within fields such as chemistry, physics, materials science, energy science, engineering, and related interdisciplinary studies. In addition to longer articles, the journal considers impactful short-form reports and short reviews covering recent literature in emerging fields. Continually adapting to the evolving open science landscape, the journal reviews its policies to align with community consensus and best practices.