南华大学学报（自然科学版）2026，Vol.40Issue(1)：1-8,8.DOI:10.19431/j.cnki.1673-0062.2026.01.001
利用密度泛函理论探究葡萄糖醛酸对碳酸钙晶型的影响
Density functional theory was used to explore the effect of glucuronic acid on the crystal form of calcium carbonate
摘要
Abstract
While controlled growth techniques enable precise regulation of the size,mor-phology,and purity of calcite crystals to satisfy tailored demands in industrial contexts,ef-fective methods for the in situ monitoring of its growth process are still lacking.Recent ex-perimental studies have demonstrated that organic molecules control calcite growth by se-lectively adsorbing on specific crystal surfaces.In this study,we computed the adsorption energies of glucuronic acid(GlcA),a typical monosaccharide component in extracellular polymeric substances(EPS),on different calcite crystal surfaces via density functional theory.This provides a thermodynamic criterion for controlling nanoscale calcite growth.Specifically,these energies,with the carboxyl group of GlcA oriented toward the oxygen-proximal sites,were computed on the calcite(104),(110),and(018)surfaces.The calculated values are-3 384.507 eV,-3 394.219 eV,and-3 384.945 eV for the re-spective crystal planes.A comprehensive analysis of the adsorption energies,theoretical configurations(i.e.,bond lengths and angles),and density of states(DOS)indicates that the adsorption strength of GlcA on the calcite(110)surface is significantly higher than on the other two surfaces.This reveals how GlcA selectively binds to(110)facets via its carboxyl group,thereby inhibiting growth along this crystal plane while promoting the phase transformation from aragonite and vaterite to calcite.The combination of thermody-namics and theoretical configuration analysis provides a way to observe the growth process of calcite from a microscopic perspective,and provides a new perspective for understanding the influence of monosaccharides on calcite morphology in EPS.关键词
方解石/单糖成分/葡萄糖醛酸/密度泛函理论Key words
calcite/monosaccharide components/glucuronic acid/density functional theory分类
化学化工引用本文复制引用
党琦,姚顺超,李艾书,李广悦,杨志辉,丁德馨,胡南..利用密度泛函理论探究葡萄糖醛酸对碳酸钙晶型的影响[J].南华大学学报（自然科学版）,2026,40(1):1-8,8.基金项目
国家自然科学基金资助项目(U20A20267) （U20A20267）
