天冬氨酸在方解石（104）表面吸附特性的模拟研究

IF 4.3 3区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY

ACS Omega Pub Date : 2025-09-14 DOI:10.1021/acsomega.5c00728

Pengpeng Shang, , , kunpeng Dou, , , Chun Li, , , Dabo Guo, , and , Guang Yuan*,

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引用次数: 0

摘要

采用密度泛函理论（DFT）方法计算了方解石（104）表面水和天冬氨酸（ASP）分子的吸附性能，并比较了不同表面结构的吸附构型。结果表明，ASP分子在方解石表面的吸附力强于H2O分子，更容易与方解石表面结合。台阶表面ASP分子的吸附能明显高于台阶表面，更有利于氨基酸的吸附。这些结果有助于理解ASP分子参与生物体方解石结构形成的机制。

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Simulation Study on Adsorption Characteristics of Aspartate on the Calcite (104) Surface

The adsorption properties of H₂O and aspartate (ASP) molecules on the calcite (104) surface were calculated by the density functional theory (DFT) method, and the adsorption configurations of different surface structures were compared. The results show that the adsorption of ASP molecules on the surface of calcite is stronger than that of H₂O molecules, and it is easier to bind to the surface of calcite. The adsorption energy of the ASP molecule on the surface of the steps is obviously higher than that on the terraces, which is more conducive to the adsorption of amino acids. These results contribute to understanding the mechanism by which ASP molecules participate in the formation of calcite structures in organisms.

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来源期刊

ACS Omega Chemical Engineering-General Chemical Engineering

CiteScore

6.60

自引率

4.90%

发文量

3945

审稿时长

2.4 months

期刊介绍： ACS Omega is an open-access global publication for scientific articles that describe new findings in chemistry and interfacing areas of science, without any perceived evaluation of immediate impact.