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
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 cho...
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MDPI AG
2024-02-01
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| Series: | Molecules |
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| Online Access: | https://www.mdpi.com/1420-3049/29/5/1034 |
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| author | Zechen Liu Xianshu Dong Yinfei Liao Yuping Fan Yijun Cao |
| author_facet | Zechen Liu Xianshu Dong Yinfei Liao Yuping Fan Yijun Cao |
| author_sort | Zechen Liu |
| collection | DOAJ |
| description | 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. |
| first_indexed | 2024-04-25T00:24:09Z |
| format | Article |
| id | doaj.art-2c45f2a4c3184090b089fa5b4539f147 |
| institution | Directory Open Access Journal |
| issn | 1420-3049 |
| language | English |
| last_indexed | 2024-04-25T00:24:09Z |
| publishDate | 2024-02-01 |
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| series | Molecules |
| spelling | doaj.art-2c45f2a4c3184090b089fa5b4539f1472024-03-12T16:50:50ZengMDPI AGMolecules1420-30492024-02-01295103410.3390/molecules29051034Effect 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 StudyZechen Liu0Xianshu Dong1Yinfei Liao2Yuping Fan3Yijun Cao4School of Mining Engineering, Taiyuan University of Technology, Taiyuan 030024, ChinaSchool of Mining Engineering, Taiyuan University of Technology, Taiyuan 030024, ChinaChinese National Engineering Research Center of Coal Preparation and Purification, China University of Mining and Technology, Xuzhou 221116, ChinaSchool of Mining Engineering, Taiyuan University of Technology, Taiyuan 030024, ChinaChinese National Engineering Research Center of Coal Preparation and Purification, China University of Mining and Technology, Xuzhou 221116, ChinaIn 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.https://www.mdpi.com/1420-3049/29/5/1034compound collectorsum-frequency vibration spectroscopycoarse-grained molecular dynamics simulationinterface assemblycarboxyl group position |
| spellingShingle | Zechen Liu Xianshu Dong Yinfei Liao Yuping Fan Yijun Cao 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 Molecules compound collector sum-frequency vibration spectroscopy coarse-grained molecular dynamics simulation interface assembly carboxyl group position |
| title | 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 |
| title_full | 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 |
| title_fullStr | 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 |
| title_full_unstemmed | 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 |
| title_short | 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 |
| title_sort | 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 |
| topic | compound collector sum-frequency vibration spectroscopy coarse-grained molecular dynamics simulation interface assembly carboxyl group position |
| url | https://www.mdpi.com/1420-3049/29/5/1034 |
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