Aliphatic Research Articles

Insights of Physicochemical Structure Changes of Bituminous Coal with Acidification-assisted Controlled Electric Pulse through SEM, XRD and FTIR

Controlled electric pulse (CEP) cracking coal effectively enhances its permeability, but a high coal breakdown voltage (BV) can result in technical difficulties. To address this problem, the method of using HCl solution to improve the electrical conductivity of coal was proposed. The effects of HCl on coal BV were investigated, and the microstructural changes in coal were analyzed through scanning electron microscopy, X-ray diffraction, and Fourier-transform infrared spectroscopy. Compared with raw coal, the BV of acidified coal decreased significantly. The crushing degree of the coal samples was clearly enhanced with an increasing HCl concentration. Some internal coal minerals were acidified and dissolved, the aromatic layer spacing (d002) increased and the layer sheet stacking height (Lc) decreased, and the crystal structure was damaged. When acidified coal was broken down, numerous internal pores and cracks appeared, active coal groups were shed, the aliphatic hydrocarbons and oxygen-containing functional group contents increased, surface activity was reduced, and the hydroxyl content was reduced, which was conducive to rapid gas desorption. Acidification effectively reduces the BV of coal and improves the cracking and permeability enhancement effect of coal by CEP action.

Phonons reveal coupled cholesterol-lipid dynamics in ternary membranes

Experimental studies of collective dynamics in lipid bilayers have been challenging due to the energy resolution required to observe these low-energy phonon-like modes. However, inelastic X-ray scattering (IXS) measurements — a technique for probing vibrations in soft and biological materials — are now possible with sub-meV resolution, permitting direct observation of low energy, phonon-like modes in lipid membranes. Here, IXS measurements with sub-meV energy resolution reveal a low-energy optic-like phonon mode at roughly 3 meV in the liquid-ordered (Lo) and liquid-disordered (Ld) phases of a ternary lipid mixture. This mode is only observed experimentally at momentum transfers greater than 5 nm−1 in the (Lo) system. A similar gapped mode is also observed in all-atom molecular dynamics (MD) simulations of the same mixture, indicating that the simulations accurately represnt the fast, collective dynamics in the (Lo) phase. It’s optical nature and the Q range of the gap together suggest that the observed mode is due to the coupled motion of cholesterol-lipid pairs, separated by several hydrocarbon chains within the membrane plane. Analysis of the simulations provide molecular insight into the origin of the mode in transient, nanoscale substructures of hexagonally packed hydrocarbon chains. This nanoscale hexagonal packing was previously reported based on molecular dynamics simulations and later by NMR measurements. Here, however, the integration of IXS and MD simulations identifies a new signature of the L° substructure in the collective lipid dynamics, thanks to the recent confluence of IXS sensitivity and MD simulation capabilities.

Unlocking glycerol Potential: Novel pathway for hydrogen production and Value-Added chemicals

In the global fight against climate change, the bio-based supply chain represents an interesting solution as it offers the potential to produce high-value-added products and bioenergy through the utilization of waste and by-products. In this work, a new route is proposed for the conversion of bio-based glycerol to H2/CO2 and high value-added liquid and solid products. The innovative process used pure or crude glycerol or ethanol-glycerol mixture along with water and sodium metaborate as reagents at 300 °C under discontinuous conditions. The gas stream consists mainly of hydrogen, followed by biogenic CO2 (31–54 %), CO (4–13 %) and CH4 in traces. The presence of water in the tested crude glycerol improved the hydrogen selectivity to 55 %. Characterization of the liquid reaction products revealed the synthesis of products such as 1,2-propanediol, propanoic acid, acetic acid, cyclopentenones and cyclic diglycerol. In the solid phase, an aliphatic hydrocarbon resin with oxygenated carbon along the saturated chain and an aromatic cluster were also characterized by NMR, FTIR and TG analyses. Based on these findings, the global reaction route to the general reaction products was proposed.

Quantification and ecotoxicological contribution of volatile compounds in produced water effluents

Produced water (PW) is a significant byproduct of offshore oil and gas production, constituting a major waste stream in the North Sea. Existing regulations address only the dispersed aliphatic hydrocarbon content in PW, and limited attention is given to other potentially hazardous compounds, including benzene, toluene, ethyl benzene and xylene (BTEX), polycyclic aromatic hydrocarbons (PAHs), phenols, water-soluble petroleum constituents as well as production-related chemicals. In this study, Danish oil production PW samples were subjected to purge and trap extraction on granular activated carbon for volatile compounds identification and quantification by GC-MS analysis. The obtained analytical data correlate with toxicity assessments conducted on three trophic levels, bacteria (Aliivibrio fischeri), algae (Skeletonema costatum) and copepods (Acartia tonsa) on the whole effluent as well as on treated samples. The removal of the PW volatile fraction by purging experiments resulted in a decrease in toxicity response from 37% ± 23–65% ± 16 across the tested species. The chemicals identified in this study and their toxicity response enhance the comprehension of the PW effluent composition and inform the development of strategies for offshore reservoir wastewater.

Study on the thermal hazards of anionic surfactant AES on lignite via experiments and calculations

Spray dust reduction is a commonly used dust reduction method in coal mines and has been widely adopted. However, the thermal stability of coal dust after being wetted by dust suppressants remains unknown. The work aimed to investigate the potential environmental hazards posed by the secondary dust dispersion resulting from the cracking of lump coal dust after being wetted by surfactants and subsequently air-dried. Lignite and AES were used as experimental samples. Use thermodynamic equations to analyze, calculate, and compare the changes in the average apparent activation energy of lignite before and after AES solution wetting. Compared with lignite before AES solution wetting, the combustion characteristic index of lignite decreased by 1.93 % after wetting, and before and after AES solution wetting, the average apparent activation energy of lignite calculated by reaction kinetics methods decreased by 7.6 %, 6.7 %, and 17.1 % respectively. FTIR analysis shows the proportion of aliphatic hydrocarbons in lignite after AES solution wetting has decreased compared with before wetting, and the proportion of oxygen-containing functional groups has shown an upward trend. The work elucidated the complex microscopic mechanisms underlying hazards caused by secondary dust dispersion, providing new scientific evidence for preventing and controlling coal dust explosion accidents.

Study on the effects of aging on the pyrolysis of plastic and the synergistic mechanisms of co-pyrolysis with lignite

Co-pyrolysis of waste plastic with low-rank coal explored how photoaging impacts the pyrolysis of plastics and delves into the synergistic mechanisms involved in co-pyrolysis. The results of elemental analysis, X-ray powder diffraction and Fourier transform infrared spectroscopy showed that photoaging primarily involves oxidizing and breaking the aliphatic chains in polyethylene (PE), as well as generating oxygen-containing functional groups like hydroxyl (-OH), carbonyl (-C=O), and ether (-C-O), thereby reducing the crystallinity of PE. The results of individual plastic pyrolysis showed that photoaging is beneficial to the generation of gas and tar. Pyrolysis tar of PE samples contains significant amounts of alcohols, and olefins and alkynes (O&As). The results of co-pyrolysis indicated that photoaging can enhance the yields of gas and oil from the co-pyrolysis between PE and Naomaohu (NMH) coal. Co-pyrolysis effectively reduced the relative content of O&As in the tar from the pyrolysis of PE samples alone by 8.0%-29.0%. The synergistic mechanism of co-pyrolysis between aged PE and NMH involved supplying a significant quantity of hydrogen and hydroxyl radicals by NMH, which react with alkyl radicals generated from PE pyrolysis, leading to the production of additional alkanes and alcohols. These findings offered new insights for a deeper understanding of the co-pyrolysis behaviors between waste plastic and lignite.

Deep insight into the effect of smithsonite particle size on surface heterogeneity and adsorption behavior: A case of fatty acid system

The studies for microfine mineral flotation have focused on the two main directions of increasing the apparent mineral particle size and reducing the bubble size, while little research has been reported on the special surface properties and adsorption mechanisms of mineral particles of different sizes. In this study, sodium oleate was chosen as a typical surfactant. The mechanism of the effect of smithsonite particle size on the heterogeneity and adsorption behavior of the mineral surface was explored in depth. Through microflotation experiments, BET area tests, Washburn contact angle tests, particle agglomeration tests, adsorption tests and inorganic carbon analysis, it was pointed out that the smaller the size of the particles, the greater the surface wettability, and the smaller the density and thickness of adsorbed oleate on the surface. The difficulty of encapsulating the mineral surface with a hydrophobic layer of oleate hydrocarbon chains, as well as suboptimal particle aggregation sizes, are key reasons for the poor flotation behavior of fine smithsonite. Furthermore, the inhomogeneity of active sites and charge distribution of surface components of smithsonite with different sizes was revealed from a microscopic point of view by DRIFT spectroscopic analysis, XPS analysis and zeta potential measurements. As the particle size of smithsonite decreases, the positive charge density on the surface is higher and the hydration tendency is more intense, hindering the adsorption of oleate. This work is expected to guide the full particle size recovery of minerals in the flotation from a novel microscopic point of view.

Chemical structure and hydrocarbon generation potentials of cyanobacteria Schizothrix calcicole and its resistant biopolymer

Microalgae have attracted much attention because of their great potential in the development of sustainable biofuel. In this study, cyanobacteria Schizothrix calcicole was fractionated into different fractions and characterized by elemental analyses, Rock-Eval pyrolysis, and 13C NMR. Closed pyrolysis experiments were carried out on the bulk (BL) sample of S. calcicole and its nonhydrolyzable organic matter (NHOM) fraction. The results suggested the NHOM fraction was composed of a saturated and unbranched or weakly branched hydrocarbon chain with a chain length up to 32, which was highly aliphatic resistant biopolymer similar to algaenan in structure, and exhibited higher oil yield (58.1 %) and oil and gas production potentials (OGPs, 63.9 %) than the BL sample did. Moreover, the n-alkanes for the NHOM fraction showed bimodal distribution and were dominated by long chains higher than C15. On the contrary, the BL sample exhibited unimodal distribution of n-alkanes, in which middle- and short-chain n-alkanes with chain length <17 were more abundant. In addition, the results indicated 13C NMR is an effective approach to evaluate hydrocarbon generation potentials. Our investigation identifies aliphatic biopolymers in cyanobacteria S. calcicole and improves the understanding of hydrocarbon generation of its different fractions.

Preparation and characterization of a low viscosity spray dust suppressant based on xanthan gum grafted sodium α-olefin sulfonate copolymer with proactive coal-adhesive and surface-active properties

To address the problem of the high viscosity of current composite dust suppressants, which results in spray droplet sizes that are not optimal for capturing respirable dust, a low viscosity, proactive coal-adhesive, long-lasting spray dust suppressant, XG-AOS/Tre, has been developed. The suppressant utilizes xanthan gum (XG) from microbial fermentation, with α-olefin sulfonate grafted onto its hydroxyl groups to form a copolymer (XG-AOS), reducing its viscosity while maintaining the surface activity of the hydrocarbon chain and its affinity for coal dust. It has a weighted average molecular weight of 398341, a surface tension of 26.1 mN/m, a viscosity of 1.59 mPa·s, and a contact angle of 48° with coal cake. The suppressant achieves a total dust suppression rate of 85.7 % and a respirable dust suppression rate of 85.9 %. Because of its surface activity and high molecular weight, it efficiently wets and settles coal dust. It retains 47.3 % of the water in its solution 24 h after being sprayed and forms an adhesive film upon complete evaporation, providing the coal dust with resistance to wind erosion. The dust suppressant improves the dust suppression rate for dust control in coal mining. Its properties contribute to the sustainable development and environmental protection of the coal industry.

Content and quality of soil organic matter in topsoils under different tundra vegetation in central Spitsbergen (High Arctic)

Permafrost-affected soils contain a large amount of soil organic matter (SOM) which may become easily available to microbial decomposition due to climate warming. Despite numerous studies conducted on SOM in permafrost-affected soils, our knowledge about its quantity and chemistry requires further enhancement in the central part of Spitsbergen, due to a lack of detailed studies in this area. Especially, very little is known about the link between soil and vegetation in the High Arctic region. The main aim of this study was to determine the quantity and chemistry of SOM in the topsoil horizons of permafrost-affected soils covered with different tundra vegetation types in the vicinity of Longyearbyen (central Spitsbergen). Four types of tundra (pioneer tundra, arctic meadow, wet moss tundra, and heath tundra) were selected for this study. The obtained results indicate that the highest mean content of total organic carbon (TOC, 24.22 %) and total nitrogen (TN, 0.79 %) occurred in topsoils covered with heath tundra, while clearly lower mean contents of TOC and TN were noted in topsoils under wet moss tundra (5.96 %, 0.37 %, respectively), arctic meadow (3.40 %, 0.19 %, respectively), and pioneer vegetation (2.56 %, 0.21 %, respectively). The obtained FTIR-ATR spectroscopy results indicated significant differences in the chemical composition of SOM under different types of tundra. The highest mean value of the aromatic C/aliphatic C ratio (1632/2928 ratio) was noted for topsoils covered with arctic meadow (2.82). On the other hand, the lowest mean value of aromatic C/aliphatic C ratio for SOM was obtained for topsoils covered with heath tundra (0.81). This indicated that SOM in topsoils under heath tundra vegetation is characterized by a higher content of aliphatic compounds in relation to aromatic compounds. Moreover, both soil texture and soil pH significantly affected the content and quality of SOM in the studied topsoils.

Van der Waals interactions between nonpolar alkyl chains and polar oxide surfaces prevent catalyst deactivation in aldehyde gas sensing

Catalysis-based electrical sensing of volatile organic compounds on metal oxide surfaces is a powerful method for molecular discrimination. However, catalyst deactivation caused by the poisoning of catalytic sites by analytes and/or catalyzed products remains a challenge. This study highlights the underestimated role of van der Waals interactions between hydrophobic aliphatic alkyl chains and hydrophilic ZnO surfaces in mitigating catalyst deactivation during aliphatic aldehyde sensing. By immobilizing octadecylphosphonic acid (ODPA) on ZnO nanowire sensors, recovery times for nonanal detection are significantly reduced without compromising sensitivity. Temperature-programmed measurements demonstrate a reduction in desorption temperature of carboxylates on ODPA-modified ZnO to below 150 °C, whereas carboxylates on bare ZnO remain above 300 °C, indicating a significant decrease in catalyst deactivation. Density functional theory calculations reveal that accumulated van der Waals interactions between alkyl chains and ZnO surfaces significantly contributed to adsorption molecular kinetics. IR spectroscopy using deuterated self-assembled monolayers (SAMs) reveals conformational changes of alkyl chains within the SAMs caused by aldehyde adsorption, supporting the suggested adsorption kinetics. A model is proposed based on the dynamic surface-covering by alkyl chains destabilizes catalytically oxidized carboxylic acids.

Copper‐Catalyzed Cross Coupling Reaction of Alkyl Bromides with (DMPU)2Zn(Rf)2 Reagent: A Method for the Synthesis of Perfluoroalkylated Compounds

AbstractA method for the copper‐catalyzed cross‐coupling of alkyl bromides with a range of (DMPU)2Zn(Rf)2 reagents has been developed. This protocol tolerates multiple functional groups and provides broad access to aliphatic perfluoroalkylated compounds. The applicability of this procedure is demonstrated in the late‐stage functionalization of drug analogues.

Arctic's hidden hydrocarbon degradation microbes: investigating the effects of hydrocarbon contamination, biostimulation, and a surface washing agent on microbial communities and hydrocarbon biodegradation pathways in high-Arctic beaches

BackgroundCanadian Arctic summer sea ice has dramatically declined due to global warming, resulting in the rapid opening of the Northwest Passage (NWP), slated to be a major shipping route connecting the Atlantic and Pacific Oceans by 2040. This development elevates the risk of oil spills in Arctic regions, prompting growing concerns over the remediation and minimizing the impact on affected shorelines.ResultsThis research aims to assess the viability of nutrient and a surface washing agent addition as potential bioremediation methods for Arctic beaches. To achieve this goal, we conducted two semi-automated mesocosm experiments simulating hydrocarbon contamination in high-Arctic beach tidal sediments: a 32-day experiment at 8 °C and a 92-day experiment at 4 °C. We analyzed the effects of hydrocarbon contamination, biostimulation, and a surface washing agent on the microbial community and its functional capacity using 16S rRNA gene sequencing and metagenomics. Hydrocarbon removal rates were determined through total petroleum hydrocarbon analysis. Biostimulation is commonly considered the most effective strategy for enhancing the bioremediation process in response to oil contamination. However, our findings suggest that nutrient addition has limited effectiveness in facilitating the biodegradation process in Arctic beaches, despite its initial promotion of aliphatic hydrocarbons within a constrained timeframe. Alternatively, our study highlights the promise of a surface washing agent as a potential bioremediation approach. By implementing advanced -omics approaches, we unveiled highly proficient, unconventional hydrocarbon-degrading microorganisms such as Halioglobus and Acidimicrobiales genera.ConclusionsGiven the receding Arctic sea ice and the rising traffic in the NWP, heightened awareness and preparedness for potential oil spills are imperative. While continuously exploring optimal remediation strategies through the integration of microbial and chemical studies, a paramount consideration involves limiting traffic in the NWP and Arctic regions to prevent beach oil contamination, as cleanup in these remote areas proves exceedingly challenging and costly.

Accurate low-dose exposure assessment of benzene and monoaromatic compounds by diffusive sampling: Sampling and analytical method validation according to ISO 23320 for radiello® samplers packed with graphitised charcoal and suitable for thermal desorption

This research was aimed at providing an accurate low-dose benzene exposure assessment method, prospectively suitable to exposure limit values in the low ppb range, such as in the present-day chemical, petrochemical, foundry and pharmaceutical industry. The project addresses the need for a robust and fully validated method of personal exposure measurements considering that the Occupational Exposure Limit Value for benzene will be significantly lowered in the next few years. Diffusive sampling offers a reliable alternative to pumped sampling methods, intrinsic safety in potentially explosive atmospheres, lightness and ease of use. The tested diffusive sampler is radiello® with the RAD145 adsorption substrate. This configuration is packed with graphitised charcoal suitable for thermal desorption and analysis by HRGC-FID or HRGC-MS.The experiments have been conducted following the ISO 23320 standard in the range from 0.005 to 0.1 ppm (16 to 320 µg/m3), yielding a full validation of the sampling and analytical method. The sampler performances have fulfilled all requisites of the ISO 23320 standard, in particular: bias due to the selection of a non-ideal sorbent is lower than 10 % (no significant back diffusion of benzene due to concentration change in the atmosphere); bias due to storage of samples for up to 2 months is lower than 10 %; nominal uptake rate for benzene on RAD145 is 32.3 mL/min; expanded uncertainty of the sampling and analytical method is 22.1 % in the concentration range from 80 to 320 µg/m³. The sampling and analytical method is therefore fit-for-purpose for the personal exposure measurements aimed at testing compliance with lowered occupational exposure limit values for benzene. The method is also fit for short duration exposure monitoring related to specific tasks, and other volatile organic compounds, usually found in the same workplaces, such as aliphatic and aromatic hydrocarbons and some oxygenated compounds, have been also studied. In particular, n-hexane and isopropyl benzene (also known as cumene), whose classification is currently under revision, can be efficiently monitored by this technique.

Synthesis and Electrochemical Properties of Oleylamine as a Sour Saline Corrosion Inhibitor Under Laminar Flow at 40 °C.

In this study, the synthesis of a long-chain aliphatic amino compound and its sour corrosion inhibition properties were reported. Oleylamine was obtained through the reaction of 4-(Aminomethyl) pyridine with 1-chloro-octadecane. The identification and characterization of reaction products were carried out through Fourier transform infrared spectroscopy (FTIR) and gas chromatography/mass spectroscopy (GC-MS). Oleylamine was tested as a sour corrosion inhibitor for steels. Different concentrations of oleylamine (0, 5, 10, 25, and 100 ppm) in a sour saline electrolyte were analyzed. The dynamic anticorrosive behavior of oleylamine on carbon mild steel (AISI 1018) surfaces was evaluated using a laminar flow of 100 rpm and tested with potentiodynamic polarization (PDP) and electrochemical impedance spectroscopy (EIS) measurements. After electrochemical testing, the surface of the steel specimens that were used was characterized with Fourier transform infrared spectroscopy (FTIR) and scanning electron microscopy (SEM). The electrochemical results of the anticorrosive efficiency of oleylamine for steel showed an exponential behavior as a function of inhibitor concentration. At a concentration of 20 ppm of the inhibitor, the anticorrosive efficiency did not show any significant changes. However, at 100 ppm of the inhibitor, an efficiency of over 95% was achieved. After the electrochemical tests, the surface of the steel samples with the inhibitor revealed the formation of an inhibitor layer that prevented the corrosion of the steel.

Investigation on the Hydrothermal Condition in Synthesis of Active Matrix from Metakaolin: Physicochemical Properties and Intrinsic Cracking Activities

The current trends in research and development of FCC catalyst is focused on the formulation of active matrices that serve as pre-crackers, with the objective of reducing the diffusional resistance of the longer chain hydrocarbon molecule in the feed. In this study, an aluminosilicate active matrix was synthesised from metakaolin using hydrothermal method. The experimental variables that were varied were hydrothermal temperature, in the range of 80 to 110 °C, and hydrothermal time, in the range of 12 to 72 hours, to investigate the best conditions for synthesising the active matrix. Subsequently, the active matrix was subjected to a series of analyses, including X-ray fluorescence, X-ray diffraction, N2 physisorption, NH3-temperature programmed desorption, Fourier transform infrared spectroscopy, scanning electron microscopy and thermogravimetry, with the objective of determining its composition, crystal characteristics, surface characteristics, acidity, functional groups, material structure, and thermal characteristics. Additionally, the active matrix was tested for its intrinsic cracking activity using the micro activity test (MAT). The results indicate that the best temperature for hydrothermal synthesis of the active matrix is 80 °C. The active matrix synthesised with a heating time of 24 hours demonstrated the highest light cycle oil yield, reaching 38.9 wt%. Meanwhile, the active matrix synthesised at 48 hours exhibited the most favourable characteristics, with a specific surface area of 144.23 m2/g and a pore volume of 0.9933 cm3/g, as well as the highest cracking conversion of 70.0 wt%. Copyright © 2024 by Authors, Published by BCREC Publishing Group. This is an open access article under the CC BY-SA License (https://creativecommons.org/licenses/by-sa/4.0).

Robust whole‐cell‐based chemoenzymatic synthesis of site‐selective deuterated α‐hydroxy acids and α‐amino acids

Deuterated hydroxyl acids and amino acids have been widely utilized in life science, biochemistry and drug development. Site‐selective and stereoselective synthesis of deuterated hydroxyl acids and amino acids remains a significant challenge. Here, we report the development of a robust whole‐cell‐based chemoenzymatic platform for the synthesis of deuterated hydroxyl acids and amino acids from off‐the‐shelf aldehydes in high yields with excellent selectivities and levels of deuteration. The platform delivers products with diverse scaffolds and deuteration patterns, as well as broad scopes with both aromatic and aliphatic side chains. The application of the platform was demonstrated by the concise synthesis of a deuterium‐containing antiparkinson's disease candidate. This platform provides a concrete foundation for accessing amino acid isotopologs for potential applications in research and drug discovery and development.

Geoenvironmental and geophysical methods applied to identify natural attenuation process on a complex hydrogeological environment contaminated by hydrocarbons

Environmental contamination found in urban areas generally has a chemical composition that favors the generation of a variety of physical, chemical and biological processes that differ from natural soil parameters. Thus, understanding natural attenuation processes in tropical environments is still a challenge, as is understanding how biogeochemical processes can influence and modify natural soil characteristics. The study aimed to apply methods that are not commonly used in investigations of contaminated areas, in order to assess the applicability of non-invasive methodology for detailed stratigraphic characterization and biogeochemical changes resulting from contamination by hydrocarbons in a complex hydrogeological environment site. To date, few studies have presented results obtained using non-invasive techniques to understand biochemical processes. The research was based on the interpretation of results obtained by high-resolution physical environment characterization techniques (such as gamma geophysical profiling and electrical conductivity surveys) and chemical analysis of groundwater. The data was interpreted to obtain a detailed characterization of the study area and evidence of the occurrence of natural attenuation of creosote contamination. The results indicated that the combination of geoenvironmental and geophysical methods is an interesting alternative for obtaining data and understanding the mineralogical and stratigraphic variation of the contaminated area. The physical parameters variations obtained by the methods suggested the presence of local geochemical alterations resulting from natural processes of attenuation of contamination by aliphatic and aromatic hydrocarbons in a tropical environment. The natural attenuation processes were confirmed through groundwater samples, biological analysis and metagenomic classification.

Microscopic scale influence of functional groups on the displacement behavior of coalbed methane by hot humid flue gas: A molecular simulation study based on the dynamic injection process

Building upon the CO2-ECBM technology (CO2-Enhanced Coaled Methane Recovery Technology), hot flue gas injection for displacing coalbed methane has been proposed to improve methane recovery efficiency and reduce the costs associated with CO2 capture during the displacement process as well as flue gas desulfurization and denitrification at coal-fired power plants. To explore the microscopic mechanisms of displacement and the influence of functional groups, this study used Molecular Dynamics (MD) and Grand Canonical Monte Carlo (GCMC) methods with Materials Studio software to model slit pores grafted with various functional groups for gas adsorption simulations. The adsorption characteristics of eight key functional groups (-C=OCH₃, -COOH, -CH₂OH, Ar-OH, -OCH₃, -C6H6, -CH₃, -CH₂) for hot flue gas and methane were analyzed, focusing on adsorption strengths and underlying mechanisms. Simulations of the dynamic injection of hot flue gas were conducted, monitoring energy changes and methane density distribution to establish the relationship between adsorption strength and the difficulty of coalbed methane (CBM) displacement. The results indicate that in this simulation, the methane displacement efficiency using hot flue gas to displace coalbed methane exceeded 98%, demonstrating significantly better displacement performance compared to the use of pure carbon dioxide or nitrogen. Although both methane and hot flue gas show that greater interaction energy with pores makes displacement more difficult, the underlying causes differ. A comparison of the interaction energies between different functional groups and various gases reveals that oxygen-containing functional groups (-C=OCH3, -COOH, -CH2OH, Ar-OH, -OCH3) are unfavorable for the displacement of coalbed methane by wet hot flue gas, whereas aliphatic hydrocarbons (-CH3, -CH2) facilitate the displacement process.

Experimental evaluation of acid number effect on interfacial tension between nitrogen and mixtures of petroleum fractions including diesel fuel and gasoline at different pressures

Crude oil is made up of very complex compounds, which are found in polar organic substances especially organic acid compounds in the majority. Although organic acid content in crude oil is low, the presence of organic acids affects the interfacial tension (IFT) in oil reservoirs thereby altering the enhancement of oil recovery using nitrogen gas (N2) injection. Therefore, in this study, the effects of pressure (1 to 35 bar), the percentage of aromatic compounds (0.0 to 100 vol%) in the aliphatic hydrocarbon samples and the organic acid (benzoic acid) content (0.0 to 0.8 g.L− 1) on IFT between a mixture of gasoline/diesel fuel and N2 were investigated at a temperature of 298 K. IFT does not necessarily decrease as pressure increases for the sake of existence of aromatic compounds. IFT alteration for gasoline was more (about 8 dyne.cm− 1) than for diesel fuel (approximately 4 dyne.cm− 1) during pressure increased from 1 to 35 bar due to the replacement of heavy long chain aliphatic compounds instead of light aromatic matters. The effect of IFT alteration between N2 and diesel fuel during increasing the organic acid content was little (approximately 1.5 dyne.cm− 1), in contrast, this effect was more noticeable for N2/gasoline (about 8 dyne.cm− 1). In addition, a reduced cubic model for estimating IFT between N2 and petroleum fractions in terms of pressure, petroleum fraction composition and organic acid content was proposed with an average relative error of less than 2.6%.