Interactions between stearic acid and calcite surfaces: Experimental and computer simulation studies

Lihua Zhang, Laibao Liu, Xiaopeng Li, Youhong Tang, Chuanbei Liu, Hong Ping Zhang

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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.

Original languageEnglish
Pages (from-to)126-132
Number of pages7
JournalBiosurface and Biotribology
Issue number3
Publication statusPublished - Sept 2021

Bibliographical note

Funding Information:
The authors are grateful to the National Natural Science Foundation of China (No. 51808464) for supporting this research.

Publisher Copyright:
© 2021 The Authors. Biosurface and Biotribology published by John Wiley & Sons Ltd on behalf of The Institution of Engineering and Technology (IET) and Southwest Jiaotong University.


  • stearic acid
  • calcite surfaces
  • infrared
  • spectroscopy
  • X-ray
  • diffraction
  • zeta


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