High-strength and -toughness calcite through hybridization with amino acids by sp2 to sp3 transformation

IF 7.9 2区 综合性期刊 Q1 CHEMISTRY, MULTIDISCIPLINARY
Jieshuo Wan, Bin Liu, Hao Wang, Wei Chen, Fazhou Wang, Yuanzheng Yue, Neng Li
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引用次数: 0

Abstract

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.

Abstract Image

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
由有机和无机成分组成的生物方解石具有超过纯方解石的机械性能。然而,有机成分对方解石结构和机械性能的影响机制仍不清楚。为了研究生物方解石的结构-性能关系,我们对嵌入氨基酸与方解石之间的相互作用进行了建模研究。我们的研究结果表明,当氧原子与氢键或 O-H 共价键相互作用时,两个羧基之间会形成 C-C 共价键,这表明碳原子的杂化轨道发生了从 sp2 到 sp3 的转变。氨基酸的巴德电荷计算表明,新形成的 C-C 共价键的强度取决于羧基上是否有氢原子相连。应力-应变计算表明,Ca-O 离子键的整体键序在控制生物钙钛矿的机械性能方面起着关键作用。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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来源期刊
Cell Reports Physical Science
Cell Reports Physical Science Energy-Energy (all)
CiteScore
11.40
自引率
2.20%
发文量
388
审稿时长
62 days
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.
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