Effect of Carboxyl Group Position on Assembly Behavior and Structure of Hydrocarbon Oil–Carboxylic Acid Compound Collector on Low-Rank Coal Surface: Sum-Frequency Vibration Spectroscopy and Coarse-Grained Molecular Dynamics Simulation Study

Author:

Liu Zechen12ORCID,Dong Xianshu1,Liao Yinfei2,Fan Yuping1,Cao Yijun23

Affiliation:

1. School of Mining Engineering, Taiyuan University of Technology, Taiyuan 030024, China

2. Chinese National Engineering Research Center of Coal Preparation and Purification, China University of Mining and Technology, Xuzhou 221116, China

3. Zhongyuan Critical Metals Laboratory, Zhengzhou University, Zhengzhou 450001, China

Abstract

In this work, the assembly behavior and structure of a compound collector with different carboxyl group positions at the low-rank coal (LRC)–water interface were investigated through coarse-grained molecular dynamics simulation (CGMD) combined with sum-frequency vibration spectroscopy (SFG). The choice of compound collector was dodecane +decanoic acid (D-DA) and dodecane +2-butyl octanoic acid (D-BA). CGMD results showed that the carboxyl group at the carbon chain’s middle can better control the assembly process between carboxylic acid and D molecules. SFG research found that the carboxyl group at the carbon chain’s termination had a greater impact on the displacement of the methyl/methylene symmetric stretching vibration peak, while the carboxyl group at the carbon chain’s middle had a greater impact on the displacement of the methyl/methylene asymmetric stretching vibration peak. The spatial angle calculation results revealed that the methyl group’s orientation angle in the D-BA molecule was smaller and the carboxyl group’s orientation angle in the BA molecule was bigger, indicating that D-BA spread more flatly on the LRC surface than D-DA. This meant that the assembled structure had a larger effective adsorption area on the LRC surface. The flotation studies also verified that the assembly behavior and structure of D-BA with the carboxyl group at the carbon chain’s middle at the LRC–water interface were more conducive to the improvement of flotation efficiency. The study of interface assembly behavior and structure by CGMD combined with SFG is crucial for the creation of effective compound collectors.

Funder

National Natural Science Foundation of China

Publisher

MDPI AG

Reference41 articles.

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