Topic Editors

Dr. Yueliang Liu
Petroleum Engineering, China University of Petroleum, Beijing 102249, China
Dr. Shaoqi Kong
College of Mining Engineering, Taiyuan University of Technology, Taiyuan, China
Faculty of Environment, Science and Economy, University of Exeter, Exeter EX4 4QF, UK

Energy Extraction and Processing Science

Abstract submission deadline
31 October 2024
Manuscript submission deadline
31 December 2024
Viewed by
11180

Topic Information

Dear Colleagues,

Geological resources are one of the most abundant resources on earth, including coal, oil, and natural gas; geothermal energy; oil shale; coal bed methane; etc. These energy sources contain many non-renewable resources, and the safe extraction and rational and sustainable use of these resources are important academic topics. This project aims to publish research results of the highest quality and of lasting importance about energy, focusing on scientific issues arising in the safe production, storage, and application of geological energy sources, such as the construction of macromolecular models of different types of energy sources, the prevention and control of contaminants in the extraction process, the purification and separation of energy sources, the adsorption of auxiliary drugs on the surface of energy sources, and the rational design of energy extraction processes. The concept and sustainable development of safe extraction technologies for new energy sources, which include internal mechanisms to protect the environment from potential project damage and ensure the sustainable use of energy, will be particularly focused on. The main topics of this topic include, but are not limited to, the following:

  • The monitoring and control of dust in energy extraction processes.
  • Macromolecular modeling of different types of energy sources.
  • CO2 sequestration/hydrogen storage in geological formations.
  • Environmental protection in resource development.
  • The application of computer science to solve safety problems in energy extraction.
  • the characterization of size, shape, surface area, pore structure, and strength of energy particles and agglomerates (including the sources and effects of interparticle forces).
  • The adsorption of auxiliary agents at energy interfaces or surfaces.
  • The adsorption process generates competitive behavior.
  • Mathematical modeling and numerical simulation of coupled processes.
  • The creation, storage, and transport of unconventional energy sources.
  • The prevention of and reduction in geological hazards in mines.
  • The mathematical aspects of rock mechanics and rock engineering.
  • The production and storage of geological energy.

Dr. Yueliang Liu
Dr. Shaoqi Kong
Dr. Chuang Wen
Topic Editors

Keywords

  • geoenergy
  • carbon capture and storage
  • subsurface energy storage
  • environmental protection
  • sustainable technologies
  • deep learning
  • carbon mission, modeling and simulation

Participating Journals

Journal Name Impact Factor CiteScore Launched Year First Decision (median) APC
Energies
energies
3.0 6.2 2008 17.5 Days CHF 2600 Submit
Environments
environments
3.5 5.7 2014 25.7 Days CHF 1800 Submit
Molecules
molecules
4.2 7.4 1996 15.1 Days CHF 2700 Submit
Polymers
polymers
4.7 8.0 2009 14.5 Days CHF 2700 Submit
Processes
processes
2.8 5.1 2013 14.4 Days CHF 2400 Submit
Sustainability
sustainability
3.3 6.8 2009 20 Days CHF 2400 Submit

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Published Papers (13 papers)

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16 pages, 2916 KiB  
Article
Study on the Influence of Industrial Coke Oven Size on the Quality of Metallurgical Coke
by Liangyuan Hao, Jianliang Zhang, Huan Cheng, Luying Xiao, Fei Liao and Wenjia Hu
Processes 2024, 12(8), 1637; https://doi.org/10.3390/pr12081637 - 3 Aug 2024
Viewed by 464
Abstract
The large-scale coke oven is a developing trend in coking technology, and the influence of the industrial coke oven size on the quality of metallurgical coke needs to be revealed. Under the same raw coals and blending ratios, metallurgical cokes were obtained from [...] Read more.
The large-scale coke oven is a developing trend in coking technology, and the influence of the industrial coke oven size on the quality of metallurgical coke needs to be revealed. Under the same raw coals and blending ratios, metallurgical cokes were obtained from top-loading coke ovens with carbonization chamber heights of 6 and 7 m, respectively. The macroscopic quality and microstructure of the refined metallurgical cokes were comprehensively tested. The results showed that the conventional cold and thermal strength indexes of Coke-7m were better than those of Coke-6m. The comprehensive thermal strength at multiple temperatures further showed that the thermal strength advantage of Coke-7m was mainly manifested at low temperatures (1050 and 1100 °C) or a high temperature (1300 °C), where the solution-loss reaction mode of coke tended to be the “uniform reaction model” or “unreacted core model”. At medium temperatures, the solution-loss reaction mode tended to be the “gradient reaction model”, which had a greater destructive effect on the thermal strength of coke. At this time, the thermal strengths of the two cokes were close. Microstructure characterization revealed that industrial coke oven size mainly affected the carbon structure of coke but had little effect on pore structure. The advantage of Coke-7m regarding carbon structure is an important reason for its superior macroscopic quality compared to Coke-6m. Full article
(This article belongs to the Topic Energy Extraction and Processing Science)
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18 pages, 7965 KiB  
Article
Effect of Flexible Tank Wall on Seismic Response of Horizontal Storage Tank
by Lifu Cui, Lijie Zhu, Yuan Lyu, Jiangang Sun and Yujian Wu
Processes 2024, 12(8), 1633; https://doi.org/10.3390/pr12081633 - 3 Aug 2024
Viewed by 370
Abstract
Horizontal storage tanks are integral to the petrochemical industry but pose significant risks during earthquakes, potentially causing severe secondary disasters. Current seismic designs predominantly assume rigid tank walls, which can lead to an underestimation of seismic responses. This study introduces a novel analysis [...] Read more.
Horizontal storage tanks are integral to the petrochemical industry but pose significant risks during earthquakes, potentially causing severe secondary disasters. Current seismic designs predominantly assume rigid tank walls, which can lead to an underestimation of seismic responses. This study introduces a novel analysis method for assessing the dynamic response of flexible-walled horizontal storage tanks. By separating the liquid velocity potential into convective and impulsive components and integrating these with beam vibration theory, we developed a simplified mechanical model. A parameter analysis and dynamic response research were conducted using numerical methods. Results indicate that flexible tank walls amplify seismic responses, including liquid dynamic pressure peaks, base shear, and overturning bending moments, compared to rigid walls. Additionally, the impact of flexible walls is more pronounced in tanks with larger radii, aspect ratios, diameter–thickness ratios, and H/R ratios. These findings highlight the necessity for revised seismic design approaches that consider wall flexibility to enhance the safety and resilience of horizontal storage tanks. Full article
(This article belongs to the Topic Energy Extraction and Processing Science)
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13 pages, 7750 KiB  
Article
Mechanical Damage to Coal and Increased Coal Permeability Caused by Water-Based Ultrasonic Cavitation
by Xiaoyang Guo, Yijia Liu, Yanfeng Li, Cunbao Deng, Lemei Zhang and Yu Zhang
Energies 2024, 17(15), 3626; https://doi.org/10.3390/en17153626 - 24 Jul 2024
Viewed by 353
Abstract
Coalbed methane (CBM), recognized as a sustainable and environmentally friendly energy source, plays a crucial role in mitigating global climate change and advancing low-carbon energy solutions. However, the prevalence of low-permeability coal seams poses a significant challenge to effective CBM extraction. Improving coal [...] Read more.
Coalbed methane (CBM), recognized as a sustainable and environmentally friendly energy source, plays a crucial role in mitigating global climate change and advancing low-carbon energy solutions. However, the prevalence of low-permeability coal seams poses a significant challenge to effective CBM extraction. Improving coal permeability has emerged as a viable strategy to address the issue of low-permeability coal. Conventional CBM stimulation methods fall short in overcoming this obstacle. In contrast, the enhanced technique of CBM extraction by water-based ultrasonic cavitation holds great promise due to its use of high energy intensity, safety, and efficiency. Nevertheless, the inadequate theoretical framework for managing this technology impedes its widespread adoption for large-scale applications. This study investigated the impact of water-based ultrasonic cavitation treatment on coal’s properties and permeability through mechanical testing and permeability measurements conducted before and after treatment. This study also explored the process by which this technology, known as WUC-ECBM, improves coal’s mechanical properties and permeability. The findings suggest a potential stimulation technique (WUC-ECBM) for use in CBM extraction, and its physical mechanism. Full article
(This article belongs to the Topic Energy Extraction and Processing Science)
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19 pages, 11144 KiB  
Article
Preparation and Mechanism of Shale Inhibitor TIL-NH2 for Shale Gas Horizontal Wells
by Yuexin Tian, Xiangjun Liu, Yintao Liu, Haifeng Dong, Guodong Zhang, Biao Su and Jinjun Huang
Molecules 2024, 29(14), 3403; https://doi.org/10.3390/molecules29143403 - 19 Jul 2024
Viewed by 560
Abstract
In this study, a new polyionic polymer inhibitor, TIL-NH2, was developed to address the instability of shale gas horizontal wells caused by water-based drilling fluids. The structural characteristics and inhibition effects of TIL-NH2 on mud shale were comprehensively analyzed using [...] Read more.
In this study, a new polyionic polymer inhibitor, TIL-NH2, was developed to address the instability of shale gas horizontal wells caused by water-based drilling fluids. The structural characteristics and inhibition effects of TIL-NH2 on mud shale were comprehensively analyzed using infrared spectroscopy, NMR spectroscopy, contact angle measurements, particle size distribution, zeta potential, X-ray diffraction, thermogravimetric analysis, and scanning electron microscopy. The results demonstrated that TIL-NH2 significantly enhances the thermal stability of shale, with a decomposition temperature exceeding 300 °C, indicating excellent high-temperature resistance. At a concentration of 0.9%, TIL-NH2 increased the median particle size of shale powder from 5.2871 μm to over 320 μm, effectively inhibiting hydration expansion and dispersion. The zeta potential measurements showed a reduction in the absolute value of illite’s zeta potential from −38.2 mV to 22.1 mV at 0.6% concentration, highlighting a significant decrease in surface charge density. Infrared spectroscopy and X-ray diffraction confirmed the formation of a close adsorption layer between TIL-NH2 and the illite surface through electrostatic and hydrogen bonding, which reduced the weakly bound water content to 0.0951% and maintained layer spacing of 1.032 nm and 1.354 nm in dry and wet states, respectively. Thermogravimetric analysis indicated a marked reduction in heat loss, particularly in the strongly bound water content. Scanning electron microscopy revealed that shale powder treated with TIL-NH2 exhibited an irregular bulk shape with strong inter-particle bonding and low hydration degree. These findings suggest that TIL-NH2 effectively inhibits hydration swelling and dispersion of shale through the synergistic effects of cationic imidazole rings and primary amine groups, offering excellent temperature and salt resistance. This provides a technical foundation for the low-cost and efficient extraction of shale gas in horizontal wells. Full article
(This article belongs to the Topic Energy Extraction and Processing Science)
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18 pages, 2889 KiB  
Article
Economic Optimization of Thermal Insulation Thickness for Insulated and Electrically Traced Pipelines in Drilling Applications
by Meng Xu, Meng Gao, Ruitong Yang, Keping Wang and Zhe Yuan
Processes 2024, 12(7), 1506; https://doi.org/10.3390/pr12071506 - 17 Jul 2024
Viewed by 493
Abstract
This study presents an economic optimization model for determining the optimal insulation thickness for both thermal insulation and electric tracing pipelines. Using Life-Cycle Cost (LCC) analysis, optimization research was conducted under various working conditions to identify the most cost-effective insulation thickness. Factors such [...] Read more.
This study presents an economic optimization model for determining the optimal insulation thickness for both thermal insulation and electric tracing pipelines. Using Life-Cycle Cost (LCC) analysis, optimization research was conducted under various working conditions to identify the most cost-effective insulation thickness. Factors such as pipe diameter, operational duration, drilling fluid temperature, and heat cost were analyzed to assess their impact on the economic thickness of the insulation layer, specifically within the unique environment of drilling sites. The results provide the economic thickness and total cost for both insulated and electrically traced pipelines under different scenarios. For instance, for a DN100 pipe with rock wool insulation operating for 3600 h, the economic thickness of the electrically traced pipe insulation was determined to be 5.18 cm greater per unit length compared to the non-electrically traced pipe, resulting in an additional cost of 19.36 CNY/m. These findings offer valuable insights for optimizing pipeline insulation in drilling applications. Full article
(This article belongs to the Topic Energy Extraction and Processing Science)
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39 pages, 7169 KiB  
Review
Review of the Interfacial Structure and Properties of Surfactants in Petroleum Production and Geological Storage Systems from a Molecular Scale Perspective
by Jihui Jia, Shu Yang, Jingwei Li, Yunfeng Liang, Rongjuan Li, Takeshi Tsuji, Ben Niu and Bo Peng
Molecules 2024, 29(13), 3230; https://doi.org/10.3390/molecules29133230 - 8 Jul 2024
Viewed by 1157
Abstract
Surfactants play a crucial role in tertiary oil recovery by reducing the interfacial tension between immiscible phases, altering surface wettability, and improving foam film stability. Oil reservoirs have high temperatures and high pressures, making it difficult and hazardous to conduct lab experiments. In [...] Read more.
Surfactants play a crucial role in tertiary oil recovery by reducing the interfacial tension between immiscible phases, altering surface wettability, and improving foam film stability. Oil reservoirs have high temperatures and high pressures, making it difficult and hazardous to conduct lab experiments. In this context, molecular dynamics (MD) simulation is a valuable tool for complementing experiments. It can effectively study the microscopic behaviors (such as diffusion, adsorption, and aggregation) of the surfactant molecules in the pore fluids and predict the thermodynamics and kinetics of these systems with a high degree of accuracy. MD simulation also overcomes the limitations of traditional experiments, which often lack the necessary temporal–spatial resolution. Comparing simulated results with experimental data can provide a comprehensive explanation from a microscopic standpoint. This article reviews the state-of-the-art MD simulations of surfactant adsorption and resulting interfacial properties at gas/oil–water interfaces. Initially, the article discusses interfacial properties and methods for evaluating surfactant-formed monolayers, considering variations in interfacial concentration, molecular structure of the surfactants, and synergistic effect of surfactant mixtures. Then, it covers methods for characterizing microstructure at various interfaces and the evolution process of the monolayers’ packing state as a function of interfacial concentration and the surfactants’ molecular structure. Next, it examines the interactions between surfactants and the aqueous phase, focusing on headgroup solvation and counterion condensation. Finally, it analyzes the influence of hydrophobic phase molecular composition on interactions between surfactants and the hydrophobic phase. This review deepened our understanding of the micro-level mechanisms of oil displacement by surfactants and is beneficial for screening and designing surfactants for oil field applications. Full article
(This article belongs to the Topic Energy Extraction and Processing Science)
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17 pages, 6437 KiB  
Article
Research on the Interaction Mechanisms between ScCO2 and Low-Rank/High-Rank Coal with the ReaxFF-MD Force Field
by Kui Dong, Shaoqi Kong, Zhiyu Niu and Bingyi Jia
Molecules 2024, 29(13), 3014; https://doi.org/10.3390/molecules29133014 - 25 Jun 2024
Viewed by 788
Abstract
CO2 geological sequestration in coal seams can be carried out to achieve the dual objectives of CO2 emission reduction and enhanced coalbed methane production, making it a highly promising carbon capture and storage technology. However, the injection of CO2 into [...] Read more.
CO2 geological sequestration in coal seams can be carried out to achieve the dual objectives of CO2 emission reduction and enhanced coalbed methane production, making it a highly promising carbon capture and storage technology. However, the injection of CO2 into coal reservoirs in the form of supercritical fluid (ScCO2) leads to complex physicochemical reactions with the coal seam, altering the properties of the coal reservoir and impacting the effectiveness of CO2 sequestration and methane production enhancement. In this paper, theoretical calculations based on ReaxFF-MD were conducted to study the interaction mechanism between ScCO2 and the macromolecular structures of both low-rank and high-rank coal, to address the limitations of experimental methods. The reaction of ScCO2 with low-rank coal and high-rank coal exhibited significant differences. At the swelling stage, the low-rank coal experienced a decrease in aromatic structure and aliphatic structure, and high-rank coal showed an increase in aromatic structure and a decrease in aliphatic structure, while the swelling phenomenon was more pronounced in high-rank coal. At the dissolution stage, low-rank coal was initially decomposed into two secondary molecular fragments, and then these recombined to form a new molecular structure; the aromatic structure increased and the aliphatic structure decreased. In contrast, high-rank coal showed the occurrence of stretches–breakage–movement–reconnection, a reduction in aromatic structure, and an increase in aliphatic structure. The primary reasons for these variations lie in the distinct molecular structure compositions and the properties of ScCO2, leading to different reaction pathways of the functional group and aromatic structure. The reaction pathways of functional groups and aromatic structures in coal can be summarized as follows: the breakage of the O–H bond in hydroxyl groups, the breakage of the C–OH bond in carboxyl groups, the transformation of aliphatic structures into smaller hydrocarbon compounds or the formation of long-chain alkenes, and various pathways involving the breakage, rearrangement, and recombination of aromatic structures. In low-rank coal, there is a higher abundance of oxygen-containing functional groups and aliphatic structures. The breakage of O–H and C–OH chemical bonds results in the formation of free radical ions, while some aliphatic structures detach to produce hydrocarbons. Additionally, some of these aliphatic structures combine with carbonyl groups and free radical ions to generate new aromatic structures. Conversely, in high-rank coal, a lower content of oxygen-containing functional groups and aliphatic structures, along with stronger intramolecular forces, results in fewer chemical bond breakages and makes it less conducive to the formation of new aromatic structures. These results elucidate the specific deformations of different chemical groups, offering a molecular-level understanding of the interaction between CO2 and coal. Full article
(This article belongs to the Topic Energy Extraction and Processing Science)
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16 pages, 3817 KiB  
Article
Molecular Dynamics Simulation of the Rejuvenation Performance of Waste Cooking Oil with High Acid Value on Aged Asphalt
by Zhiyu Wang, Qiang Pei, Kunjie Li, Zhonghui Wang, Xiaodong Huo, Yongwei Wang, Xudong Zhang and Shaoqi Kong
Molecules 2024, 29(12), 2830; https://doi.org/10.3390/molecules29122830 - 14 Jun 2024
Viewed by 468
Abstract
Waste cooking oil’s (WCO’s) potential as a rejuvenator of aged asphalt has received attention in recent years, with the acid value of WCO affecting its rejuvenation effect. This study explored the rejuvenation effect of WCO with a high acid value on aged asphalt [...] Read more.
Waste cooking oil’s (WCO’s) potential as a rejuvenator of aged asphalt has received attention in recent years, with the acid value of WCO affecting its rejuvenation effect. This study explored the rejuvenation effect of WCO with a high acid value on aged asphalt by using molecular dynamics simulation. First, the representative molecules of WCO with a high acid value and asphalt were determined. The rejuvenation effect of WCO on aged asphalt was analyzed by adding different contents of WCO to an aged asphalt model. The effect of WCO on the thermodynamic properties of the aged asphalt was analyzed. The results show that WCO can restore the thermodynamic properties of aged asphalt binder to a certain extent. Regarding the microstructure of rejuvenated asphalt, WCO molecules dispersed around asphaltenes weakened the latter’s aggregation and improved the colloidal structure of the aged asphalt. In terms of interface adhesion properties, WCO can improve the adhesion properties between asphalt binder and SiO2, but it has limited influence on water sensitivity. The results allowed us to comprehensively evaluate the rejuvenation effect of WCO with a high acid value on aged asphalt and to explore its rejuvenation mechanism. Full article
(This article belongs to the Topic Energy Extraction and Processing Science)
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14 pages, 5256 KiB  
Article
Assessment of Combustion Cavern Geometry in Underground Coal Gasification Process with the Use of Borehole Ground-Penetrating Radar
by Zenon Pilecki, Robert Hildebrandt, Krzysztof Krawiec, Elżbieta Pilecka, Zbigniew Lubosik and Tomasz Łątka
Energies 2023, 16(18), 6734; https://doi.org/10.3390/en16186734 - 21 Sep 2023
Cited by 1 | Viewed by 868
Abstract
In this study, the shape and size of a combustion cavity with a fracture zone in the gasified coal seam was determined with the use of control boreholes and a ground-penetrating radar (BGPR) test. The underground coal gasification (UCG) field-scale experiment was performed [...] Read more.
In this study, the shape and size of a combustion cavity with a fracture zone in the gasified coal seam was determined with the use of control boreholes and a ground-penetrating radar (BGPR) test. The underground coal gasification (UCG) field-scale experiment was performed in Carboniferous strata in coal seam 501 at a depth of approx. 460 m in the Wieczorek hard coal mine in the Upper Silesian Coal Basin, Poland. After the termination of the UCG reactor, five coring boreholes were drilled to identify the geometry of the resulting combustion cavity and the impact of the UCG process on the surrounding rock mass. Borehole ground-penetrating radar measurements were performed using a 100 MHz antenna in three boreholes with a length of about 40–50 m. This enabled the identification of the boundaries of the combustion cavity and the fracture zone in the coal seam. The fracture zones of rock layers and lithological borders near the control borehole were also depicted. As a result, the cavity was estimated to have a length of around 32 m, a width of around 7 m and a height of around 5 m. The analyses performed with the control boreholes and the BGPR provided sufficient information to determine the geometry of the combustion cavity and the fracture zone. Full article
(This article belongs to the Topic Energy Extraction and Processing Science)
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5 pages, 193 KiB  
Editorial
Energy Extraction and Processing Science
by Shaoqi Kong, Gan Feng, Yueliang Liu and Chuang Wen
Energies 2023, 16(14), 5372; https://doi.org/10.3390/en16145372 - 14 Jul 2023
Viewed by 1178
Abstract
With an increasingly tight supply of world energy resources, unconventional oil and gas resources, including shale oil and gas, coal-bed gas, tight sandstone oil and gas, have attracted much attention [...] Full article
(This article belongs to the Topic Energy Extraction and Processing Science)
14 pages, 5324 KiB  
Article
Research on the Mechanism of Low-Temperature Oxidation of Asphaltene
by Zhengchong Zhao, Haiyang Yang, Jingjing He, Fuqiang Hu, Fan Cheng, Hai Liu, Chunli Gong and Sheng Wen
Molecules 2023, 28(14), 5362; https://doi.org/10.3390/molecules28145362 - 12 Jul 2023
Cited by 1 | Viewed by 1040
Abstract
Asphaltene extracted from heavy oil was oxidized by a mixture of propionic anhydride and hydrogen peroxide at a low temperature of 50 °C. Elemental analysis, infrared analysis, proton nuclear magnetic resonance analysis, and gas chromatograph/mass spectrometer analysis results indicated that oxygen addition, side [...] Read more.
Asphaltene extracted from heavy oil was oxidized by a mixture of propionic anhydride and hydrogen peroxide at a low temperature of 50 °C. Elemental analysis, infrared analysis, proton nuclear magnetic resonance analysis, and gas chromatograph/mass spectrometer analysis results indicated that oxygen addition, side chain cleavage, and condensation reactions mainly occurred in the oxidation process. The oxidation products were divided into 28% methanol solubles and 72% methanol insolubles. There were mainly fatty acids and fatty acid esters in the methanol solubles. There were also small amounts of aromatic compounds with low condensation in the methanol solubles, and the alkyl side chains were mostly short ones. The degree of aromatic ring condensation in the methanol insolubles was slightly higher than that of the pristine asphaltene. There were still some long unbroken chains in the methanol insolubles after the low-temperature reaction. The molecular dynamics simulation results show that the distribution of propionic anhydride around the asphaltene molecules can promote the oxidation of asphaltene. This low-temperature oxidation technology can be used to process asphaltenes to improve the profitability of heavy-oil-processing enterprises. Full article
(This article belongs to the Topic Energy Extraction and Processing Science)
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17 pages, 7003 KiB  
Article
The Molecular Model of Organic Matter in Coal-Measure Shale: Structure Construction and Evaluation Based on Experimental Characterization
by Kunjie Li, Hongwu Tian, Yanxia Liang, Wei Guo, Yuqiong Zhao, Yanjun Meng and Shaoqi Kong
Molecules 2023, 28(13), 5203; https://doi.org/10.3390/molecules28135203 - 4 Jul 2023
Viewed by 1189
Abstract
To investigate the molecular structure and micropore structure of organic matters in coal-measure shale, the black shale samples of the Shanxi formation were collected from Xishan Coalfield, Taiyuan, and a hybrid experimental–simulation method was used for realistic macromolecular models of organic matter (OM). [...] Read more.
To investigate the molecular structure and micropore structure of organic matters in coal-measure shale, the black shale samples of the Shanxi formation were collected from Xishan Coalfield, Taiyuan, and a hybrid experimental–simulation method was used for realistic macromolecular models of organic matter (OM). Four experimental techniques were used to determine the structural information of OM, including elemental analysis, state 13C nuclear magnetic resonance (13CNMR), X-ray photoelectron spectroscopy (XPS), and Fourier transform infrared spectroscopy (FTIR). With structural parameters, two-dimensional (2D) average molecular models of OM were established as C177H160O8N2S with a molar weight of 2474, which agreed well with the experimental 13C-NMR spectra. A realistic three-dimensional (3D) OM macromolecular model was also reconstructed, containing 20 2D molecules with a density of 1.41 g/cm3. To determine the connectivity and spatial disposition of the OM pores, focused ion beam microscope (FIB-SEM) and transmission electron micrographs (TEM) were utilized. The 3D OM pores models were developed. The results show that whether the OM pores varied from 20 to 350 nm as obtained from FIB-SEM images or less than 10 nm as observed in the TEM images, both were of poor connectivity. However, the ultra-micro pores from the 3D OM macromolecular model varied from 3Å to 10 Å and showed certain connectivity, which may be the main channel of diffusion. Furthermore, with the pressure increased, the methane adsorption capacity of the 3D OM model increased with a maximum value of 103 cm3/g at 7 MPa, indicating that OM pores less than 1 nm have a huge methane adsorption capacity. Therefore, our work provides an analysis method that is a powerful and superior tool in further research on gas migration. Full article
(This article belongs to the Topic Energy Extraction and Processing Science)
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21 pages, 11485 KiB  
Article
Molecular Mechanism Study on the Effect of Microstructural Differences of Octylphenol Polyoxyethylene Ether (OPEO) Surfactants on the Wettability of Anthracite
by Jiajun Li, Guochao Yan, Shaoqi Kong, Xuyang Bai, Gang Li and Jiawei Zhang
Molecules 2023, 28(12), 4748; https://doi.org/10.3390/molecules28124748 - 13 Jun 2023
Cited by 3 | Viewed by 1183
Abstract
Inhalable coal dust poses a serious threat to coal mining safety, air quality, and the health of miners. Therefore, the development of efficient dust suppressants is crucial for addressing this issue. This study evaluated the ability of three high-surface-active OPEO-type nonionic surfactants (OP4, [...] Read more.
Inhalable coal dust poses a serious threat to coal mining safety, air quality, and the health of miners. Therefore, the development of efficient dust suppressants is crucial for addressing this issue. This study evaluated the ability of three high-surface-active OPEO-type nonionic surfactants (OP4, OP9, and OP13) to improve the wetting properties of anthracite via extensive experiments and a molecular simulation and determined the micro-mechanism of different wetting properties. The surface tension results show that OP4 has the lowest surface tension (27.182 mN/m). Contact angle tests and wetting kinetics models suggest that OP4 exhibits the strongest wetting improvement ability on raw coal with the smallest contact angle (20.1°) and the fastest wetting rate. In addition, FTIR and XPS experimental results also reveal that OP4-treated coal surfaces introduce the most hydrophilic elements and groups. UV spectroscopy testing shows that OP4 has the highest adsorption capacity on the coal surface, reaching 133.45 mg/g. The surfactant is adsorbed on the surface and pores of anthracite, while the strong adsorption ability of OP4 results in the least amount of N2 adsorption (8.408 cm3/g) but the largest specific surface area (1.673 m2/g). In addition, the filling behavior and aggregation behavior of surfactants on the anthracite coal surface were observed using SEM. The MD simulation results indicate that OPEO reagents with overly long hydrophilic chains would produce spatial effects on the coal surface. Under the influence of the π-π interaction between the hydrophobic benzene ring and the coal surface, OPEO reagents with fewer ethylene oxide quantities are more prone to adsorb onto the coal surface. Therefore, after the adsorption of OP4, both the polarity and the water molecule adhesion ability of the coal surface are greatly enhanced, which helps to suppress dust production. These results provide important references and a foundation for future designs of efficient compound dust suppressant systems. Full article
(This article belongs to the Topic Energy Extraction and Processing Science)
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