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

doi:10.1049/bsb2.12017

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

College of Science and Engineering

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Abstract

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 language	English
Pages (from-to)	126-132
Number of pages	7
Journal	Biosurface and Biotribology
Volume	7
Issue number	3
DOIs	https://doi.org/10.1049/bsb2.12017
Publication status	Published - 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.

Keywords

stearic acid
calcite surfaces
infrared
spectroscopy
X-ray
diffraction
zeta

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title = "Interactions between stearic acid and calcite surfaces: Experimental and computer simulation studies",

abstract = "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.",

keywords = "stearic acid, calcite surfaces, infrared, spectroscopy, X-ray, diffraction, zeta",

author = "Lihua Zhang and Laibao Liu and Xiaopeng Li and Youhong Tang and Chuanbei Liu and Zhang, {Hong Ping}",

note = "Funding Information: The authors are grateful to the National Natural Science Foundation of China (No. 51808464) for supporting this research. Publisher Copyright: {\textcopyright} 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.",

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doi = "10.1049/bsb2.12017",

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T1 - Interactions between stearic acid and calcite surfaces

T2 - Experimental and computer simulation studies

AU - Zhang, Lihua

AU - Liu, Laibao

AU - Li, Xiaopeng

AU - Tang, Youhong

AU - Liu, Chuanbei

AU - Zhang, Hong Ping

N1 - 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.

PY - 2021/9

Y1 - 2021/9

N2 - 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.

AB - 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.

KW - stearic acid

KW - calcite surfaces

KW - infrared

KW - spectroscopy

KW - X-ray

KW - diffraction

KW - zeta

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DO - 10.1049/bsb2.12017

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SN - 2405-4518

VL - 7

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EP - 132

JO - Biosurface and Biotribology

JF - Biosurface and Biotribology

IS - 3

ER -

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

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