{"title":"硬脂酸和方解石表面的相互作用:实验和计算机模拟研究","authors":"Lihua Zhang, Laibao Liu, Xiaopeng Li, Youhong Tang, Chuanbei Liu, Hong-Ping Zhang","doi":"10.1049/bsb2.12017","DOIUrl":null,"url":null,"abstract":"<p>Calcite surface was modified with stearic acids, and the interaction between them was investigated both experimentally and theoretically. Stearic-acid-modified calcite powders were investigated with Fourier transform infrared spectroscopy, X-ray diffraction, zeta potential analyser and contact angle measurement. Then, the density functional theory calculations were performed to explore the interaction at the atomic scale. The experimental results and simulation indicated that stearic acids interact with calcite surface via chelation between the double-bond O atom of –COOH and the Ca atom on calcite surface. The terminal methyl group of the stearic acids decreases the hydrophilicity of the calcite surface, and the interaction between different crystal faces of calcite is different.</p>","PeriodicalId":52235,"journal":{"name":"Biosurface and Biotribology","volume":null,"pages":null},"PeriodicalIF":1.6000,"publicationDate":"2021-07-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://ietresearch.onlinelibrary.wiley.com/doi/epdf/10.1049/bsb2.12017","citationCount":"0","resultStr":"{\"title\":\"Interactions between stearic acid and calcite surfaces: Experimental and computer simulation studies\",\"authors\":\"Lihua Zhang, Laibao Liu, Xiaopeng Li, Youhong Tang, Chuanbei Liu, Hong-Ping Zhang\",\"doi\":\"10.1049/bsb2.12017\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p>Calcite surface was modified with stearic acids, and the interaction between them was investigated both experimentally and theoretically. Stearic-acid-modified calcite powders were investigated with Fourier transform infrared spectroscopy, X-ray diffraction, zeta potential analyser and contact angle measurement. Then, the density functional theory calculations were performed to explore the interaction at the atomic scale. The experimental results and simulation indicated that stearic acids interact with calcite surface via chelation between the double-bond O atom of –COOH and the Ca atom on calcite surface. The terminal methyl group of the stearic acids decreases the hydrophilicity of the calcite surface, and the interaction between different crystal faces of calcite is different.</p>\",\"PeriodicalId\":52235,\"journal\":{\"name\":\"Biosurface and Biotribology\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":1.6000,\"publicationDate\":\"2021-07-26\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://ietresearch.onlinelibrary.wiley.com/doi/epdf/10.1049/bsb2.12017\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Biosurface and Biotribology\",\"FirstCategoryId\":\"1087\",\"ListUrlMain\":\"https://onlinelibrary.wiley.com/doi/10.1049/bsb2.12017\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q4\",\"JCRName\":\"ENGINEERING, BIOMEDICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Biosurface and Biotribology","FirstCategoryId":"1087","ListUrlMain":"https://onlinelibrary.wiley.com/doi/10.1049/bsb2.12017","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"ENGINEERING, BIOMEDICAL","Score":null,"Total":0}
Interactions between stearic acid and calcite surfaces: Experimental and computer simulation studies
Calcite surface was modified with stearic acids, and the interaction between them was investigated both experimentally and theoretically. Stearic-acid-modified calcite powders were investigated with Fourier transform infrared spectroscopy, X-ray diffraction, zeta potential analyser and contact angle measurement. Then, the density functional theory calculations were performed to explore the interaction at the atomic scale. The experimental results and simulation indicated that stearic acids interact with calcite surface via chelation between the double-bond O atom of –COOH and the Ca atom on calcite surface. The terminal methyl group of the stearic acids decreases the hydrophilicity of the calcite surface, and the interaction between different crystal faces of calcite is different.