Energy Extraction and Processing Science

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

Participating Journals

Journal Name	Impact Factor	CiteScore	Launched Year	First Decision (median)	APC
Energies energies	3.0	6.2	2008	16.1 Days	CHF 2600	Submit
Environments environments	3.5	5.7	2014	23.7 Days	CHF 1800	Submit
Molecules molecules	4.2	7.4	1996	14.6 Days	CHF 2700	Submit
Polymers polymers	4.7	8.0	2009	13.7 Days	CHF 2700	Submit
Processes processes	2.8	5.1	2013	13.7 Days	CHF 2400	Submit

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Published Papers (7 papers)

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All Energies Environments Molecules Polymers Processes

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17 pages, 1587 KiB  

Open AccessArticle

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://0-doi-org.brum.beds.ac.uk/10.3390/molecules29133014 - 25 Jun 2024

Viewed by 390

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)

16 pages, 3817 KiB  

Open AccessArticle

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://0-doi-org.brum.beds.ac.uk/10.3390/molecules29122830 - 14 Jun 2024

Viewed by 292

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  

Open AccessArticle

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://0-doi-org.brum.beds.ac.uk/10.3390/en16186734 - 21 Sep 2023

Viewed by 778

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  

Open AccessEditorial

Energy Extraction and Processing Science

by Shaoqi Kong, Gan Feng, Yueliang Liu and Chuang Wen

Energies 2023, 16(14), 5372; https://0-doi-org.brum.beds.ac.uk/10.3390/en16145372 - 14 Jul 2023

Viewed by 1077

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  

Open AccessArticle

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://0-doi-org.brum.beds.ac.uk/10.3390/molecules28145362 - 12 Jul 2023

Cited by 1 | Viewed by 922

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  

Open AccessFeature PaperArticle

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://0-doi-org.brum.beds.ac.uk/10.3390/molecules28135203 - 4 Jul 2023

Viewed by 1094

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  

Open AccessArticle

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://0-doi-org.brum.beds.ac.uk/10.3390/molecules28124748 - 13 Jun 2023

Cited by 3 | Viewed by 1075

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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