Article
Engineering, Environmental
Wei Li, Lee A. Stevens, Bo Zhang, Dingye Zheng, Colin E. Snape
Summary: Moisture has a critical impact on shale gas resource estimation by affecting gas adsorption and pore structure. It reduces the methane adsorption capacity of kerogen mainly by occupying and blocking the pore volume rather than competing directly with methane for sorption sites.
CHEMICAL ENGINEERING JOURNAL
(2023)
Article
Engineering, Environmental
Saeed Babaei, Hasan Ghasemzadeh, Stephane Tesson
Summary: Accurately predicting gas adsorption in shale gas is crucial for estimating production capacity and optimizing extraction processes. The complex nature of shale reservoirs poses significant challenges in understanding the mechanism of methane adsorption. Through the use of a nanocomposite shale model and hybrid simulations, the study investigates methane adsorption in rigid and flexible shale models under different conditions. The results highlight the influence of factors such as kerogen flexibility, pore width, moisture content, temperature, and pressure on fluid behavior.
CHEMICAL ENGINEERING JOURNAL
(2023)
Article
Energy & Fuels
Guenther Glatz, Saad Alafnan, Raoof Gholami, Arshad Raza, Mohamed Mahmoud, Khaled Al-Azani, Abeeb Awotunde
Summary: This study investigates the adsorption characteristics of shale under various pressure and temperature conditions and evaluates the predictive power of different theoretical adsorption models. The results suggest that the Langmuir, Toth, and Langmuir-Freundlich models are suitable for single component adsorption, while the Toth and LRC models are capable of capturing acceptable binary adsorption behavior.
Article
Energy & Fuels
Wei Li, Lee A. Stevens, Bo Zhang, Dingye Zheng, Colin E. Snape
Summary: Combining molecular simulation and experimental results provides a more detailed understanding of gas sorption in kerogens than either approach in isolation. The main differences between kerogens affecting methane adsorption are porosity and chemical functionality, but it has not been clearly stated which one is the key control. The study concludes that micropore volume in kerogens is the key control for methane adsorption, and the differences in surface functionality have a negligible effect on methane adsorption.
INTERNATIONAL JOURNAL OF COAL GEOLOGY
(2022)
Article
Chemistry, Physical
Kawthar Adewumi Babatunde, Berihun Mamo Negash, Muhammed Rashik Mojid, Tigabwa Y. Ahmed, Shiferaw Regassa Jufar
Summary: Molecular simulation is widely used in adsorption studies, but realistic modeling and preparation of shale remains a challenge. Existing studies often use single components to represent shale surfaces, lacking the heterogeneity and mineral diversity of actual shale surfaces. The proposed molecular shale model exhibits higher adsorption capacity and surface area, providing a more accurate understanding of adsorption behaviors.
APPLIED SURFACE SCIENCE
(2021)
Article
Energy & Fuels
Hanyu Zhang, Menatalla Ahmed, Jin-Hui Zhan
Summary: This paper introduces the basic knowledge and applications of molecular simulation in analyzing kerogen, and reviews the molecular simulation studies of kerogen's structure, geological processes, interactions with minerals and shale gases, and pyrolysis. Future research directions are also proposed.
Article
Engineering, Chemical
Guodai Wu, Bingxiang Huang, Lijun Cheng, Jinhua Luan, Ruigang Zhang, Ziwei Chen, Chunlin Zeng, Zheng Sun
Summary: The fatal challenge faced by humans is global warming caused by excessive CO2 emissions in the atmosphere. CO2 sequestration, injecting gaseous CO2 into ultra-tight geological sites, is considered a promising method for substantial CO2 reduction. This study focuses on the CO2 storage potential in depleted shale or coal seams where nanopores are abundant, and CO2 molecules are stored in both bulk and adsorption states. Currently, there is a lack of microscopic characterization of CO2 behavior in nanospace, particularly in quantitatively describing the difference between CO2 in adsorption and bulk states.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2023)
Article
Engineering, Environmental
Jie Liu, Yongfei Yang, Shuyu Sun, Jun Yao, Jianlong Kou
Summary: This study investigates the flow behavior of multicomponent shale oil in realistic kerogen channels using molecular dynamic simulation. The results show that the flow of shale oil exhibits peristaltic behavior due to the influence of kerogen branched chains. The heavy component forms adsorbed layers, while asphaltene molecules cluster in bulk phase. Increasing driving force and temperature enhance shale oil flow.
CHEMICAL ENGINEERING JOURNAL
(2022)
Article
Biochemistry & Molecular Biology
Arshad Raza, Mohamed Mahmoud, Saad Alafnan, Muhammad Arif, Guenther Glatz
Summary: We conducted molecular dynamics simulation to investigate the adsorption behavior of hydrogen, carbon dioxide, and methane on type II kerogens with varying thermal maturities. The adsorption capacity was found to be positively correlated with pressure and negatively correlated with temperature. The adsorption capacity depended on specific functional groups and effective pore volume, which in turn related to the maturity and carbon content of the kerogen.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2022)
Article
Energy & Fuels
Isa Silveira de Araujo, Archana Jagadisan, Zoya Heidari
Summary: This study investigates the impact of kerogen molecular structure on the adsorption of water and methane on kerogen surfaces. The results show that the adsorption capacity of both water and methane increases with the thermal maturity of kerogen.
Article
Engineering, Environmental
Juan Zhou, Jiajun Zhang, Jiapei Yang, Zhehui Jin, Kai H. Luo
Summary: Geological CO2 sequestration is crucial for reducing greenhouse gas emissions and combating climate change. This study explores the wettability transition of kerogen from water-wet to CO2-wet under different CO2 pressures, finding that at high pressures, kerogen tends to be more CO2-wet, which is unfavorable for capillary trapping of CO2 but beneficial for CO2-EOR.
CHEMICAL ENGINEERING JOURNAL
(2022)
Article
Engineering, Environmental
Sen Wang, Xinyu Yao, Qihong Feng, Farzam Javadpour, Yuxuan Yang, Qingzhong Xue, Xiaofang Li
Summary: This study investigates the competitive adsorption between CO2 and hydrocarbon components in shales, as well as the recovery mechanisms of CO2 huff-n-puff in kerogenic circular nanopores. The study reveals that different pore geometries and compositions significantly impact gas adsorption and recovery behaviors, highlighting the importance of using realistic shale kerogen models. Additionally, increasing pore size improves gas recovery during pressure drawdown but limits the effectiveness of CO2 injection, leading to an overall increase in gas recovery and CO2 sequestration efficiency.
CHEMICAL ENGINEERING JOURNAL
(2021)
Article
Chemistry, Analytical
Wang Xinmin, Wang Qing, Pan Shuo, Cui Da, Sun Shipeng, Wu Chunlei, Chang Hongyun
Summary: In this study, ReaxFF molecular dynamics simulations were used to investigate the reaction mechanism and product distribution during the thermal evolution of Fushun oil shale kerogen. The simulations were conducted at different heating rates, and the results showed that kerogen pyrolysis is mainly an internal molecular change. The pyrolysis process produces large volumes of shale oil and gas, which can be utilized in industrial applications.
JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS
(2023)
Article
Green & Sustainable Science & Technology
Chunfeng Song, Zezhou Zhang, Run Li, Shaohan Lian, Hui Guo, Chengbo Jia, Qingling Liu
Summary: This study designed and optimized membrane materials and the membrane-cryogenic hybrid process for propane recovery using molecular and process simulation. The results showed increased selectivity and permeability, reduced energy consumption and operating expenditure, and achieved high purity propane recovery. The hybrid process based on mixed matrix membranes demonstrated significant techno-economic potential in VOCs recovery.
JOURNAL OF CLEANER PRODUCTION
(2021)
Article
Energy & Fuels
Zhijun Zhang, Jun Chai, Hanyu Zhang, Liting Guo, Jin-Hui Zhan
Summary: The molecular dynamics simulation of steam pyrolysis of Longkou oil shale kerogen revealed that temperature is crucial for product distribution, and adding H2O molecules can disrupt intermolecular interactions, decreasing the average molecular weight of organic molecules. These findings provide valuable insights for the rational use of oil shale.
ENERGY SOURCES PART A-RECOVERY UTILIZATION AND ENVIRONMENTAL EFFECTS
(2021)
Article
Chemistry, Multidisciplinary
Amael Obliger, Franz-Josef Ulm, Roland Pellenq
Article
Chemistry, Multidisciplinary
Amael Obliger, Pierre-Louis Valdenaire, Nicolas Capit, Franz J. Ulm, Roland J. -M. Pellenq, Jean-Marc Leyssale
Article
Multidisciplinary Sciences
Jeremie Berthonneau, Amael Obliger, Pierre-Louis Valdenaire, Olivier Grauby, Daniel Ferry, Damien Chaudanson, Pierre Levitz, Jae Jin Kim, Franz-Josef Ulm, Roland J. -M. Pellenq
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
(2018)
Article
Chemistry, Physical
Amael Obliger, Pierre-Louis Valdenaire, Franz-Josef Ulm, Roland J. -M. Pellenq, Jean-Marc Leyssale
JOURNAL OF PHYSICAL CHEMISTRY B
(2019)
Review
Physics, Applied
David R. Bowler, Jack S. Baker, Jack T. L. Poulton, Shereif Y. Mujahed, Jianbo Lin, Sushma Yadav, Zamaan Raza, Tsuyoshi Miyazaki
JAPANESE JOURNAL OF APPLIED PHYSICS
(2019)
Article
Chemistry, Physical
Ayako Nakata, Jack S. Baker, Shereif Y. Mujahed, Jack T. L. Poulton, Sergiu Arapan, Jianbo Lin, Zamaan Raza, Sushma Yadav, Lionel Truflandier, Tsuyoshi Miyazaki, David R. Bowler
JOURNAL OF CHEMICAL PHYSICS
(2020)
Article
Chemistry, Multidisciplinary
Teruo Hirakawa, David R. Bowler, Tsuyoshi Miyazaki, Yoshitada Morikawa, Lionel A. Truflandier
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2020)
Article
Chemistry, Physical
Lionel A. Truflandier, Rivo M. Dianzinga, David R. Bowler
JOURNAL OF CHEMICAL PHYSICS
(2020)
Article
Chemistry, Multidisciplinary
Qiao Kong, Amael Obliger, Minliang Lai, Mengyu Gao, David T. Limmer, Peidong Yang
Article
Chemistry, Multidisciplinary
Yoonjae Park, Amael Obliger, David T. Limmer
Summary: In this study, we used path integral molecular dynamics simulations and theory to investigate the interactions between charge carriers in lead halide perovskites mediated by the lattice. The findings reveal a repulsive interaction between electrons and holes at intermediate distances due to the charge-lattice coupling of MAPbI3. A Gaussian field theory is used to explain the effective interaction, taking into account the nonlocal screening between quasiparticles caused by the soft and polar lattice. The results help clarify the origin of the high power conversion efficiencies observed in lead halide perovskites and provide a design principle for optimizing soft, polar semiconductors.
Article
Chemistry, Physical
Kristina Ariskina, Guillaume Galliero, Amael Obliger
Summary: In this study, we developed a model to investigate the transport of adsorbed fluid within the microporous network of flexible kerogen structures. The model is based on the Fujita-Kishimoto free volume theory and molecular dynamics calculations. We found that the coupling between fluid dynamics and kerogen matrix atoms does not introduce significant collective effects, and averaging over all dimensions is still possible despite slightly anisotropic diffusion properties. Furthermore, we established a relationship between the increase in self-diffusion coefficients and the increase in accessible free volume using the Fujita-Kishimoto model.
JOURNAL OF PHYSICAL CHEMISTRY B
(2022)
Review
Energy & Fuels
Amael Obliger, Colin Bousige, Benoit Coasne, Jean-Marc Leyssale
Summary: With the emergence of shale gas, there have been numerous proposed atomic scale models of kerogen in the literature. These models are used commonly, if not routinely, to gain nanoscale insights into processes such as hydrocarbon recovery and carbon sequestration. However, modeling such a complex and heterogeneous material is challenging, since important assumptions and simplifications have to be made, which can significantly affect predicted properties. This mini review discusses the existing atomistic models of kerogen, categorizing them based on construction approaches and assumptions, and describes their impact on property predictions. It also describes important work on kerogen interactions with gas and oil, and discusses possible improvements and upscaling strategies to better account for kerogen in its geological environment.
Review
Energy & Fuels
Amael Obliger, Colin Bousige, Benoit Coasne, Jean-Marc Leyssale
Summary: With the emergence of shale gas, numerous atomicscale models of kerogen have been proposed in the literature. These models, which attempt to capture the structure, chemistry, and porosity of kerogens of various types and maturities, are commonly used to gain nanoscale insights into processes such as hydrocarbon recovery and carbon sequestration. However, modeling the complex and heterogeneous kerogen is challenging, requiring important assumptions and simplifications that can affect predicted properties. This review categorizes existing atomistic models of kerogen and discusses their construction strategies, as well as the impact on property predictions. Important work on kerogen interactions with gas and oil, including adsorption-induced deformation and transport, is described. Possible improvements and upscaling strategies to better account for kerogen in its geological environment are also discussed.
Article
Materials Science, Multidisciplinary
Sai Manoj Gali, Claudio Quarti, Yoann Olivier, Jerome Cornil, Lionel Truflandier, Frederic Castet, Luca Muccioli, David Beljonne
JOURNAL OF MATERIALS CHEMISTRY C
(2019)
Article
Chemistry, Multidisciplinary
Alexander M. Prophet, Kritanjan Polley, Gary J. Van Berkel, David T. Limmer, Kevin R. Wilson
Summary: The oxidation kinetics of iodide by ozone at the air-water interface is studied in single microdroplets. Molecular simulations and kinetic modeling are used to understand the underlying multiphase mechanism.
Article
Chemistry, Multidisciplinary
Rong Zhang, Jiajing Lan, Fei Wang, Shumei Chen, Jian Zhang
Summary: By utilizing 1,1'-ferrocene dicarboxylic acid as a chelating and surface protection ligand, we have synthesized multi-nuclear indium oxide clusters with varying nuclear sizes, including heptanuclear and thirteen-nuclear clusters. These clusters possess labile coordination sites, allowing for structural modification and self-assembly, resulting in the formation of various cluster structures.
Article
Chemistry, Multidisciplinary
Hui Wang, Hui Liu, Mingsen Wang, Jiaheng Hou, Yongjun Li, Yuancheng Wang, Yingjie Zhao
Summary: Two supramolecular complexes were prepared using CBs and M1, and their single-crystal structures were analyzed by SCXRD. The unexpected 1:2 self-assembly structure between M1 and CB[8] was discovered for the first time. These complexes exhibit unique photophysical properties and provide valuable information about the structure and photophysical properties of supramolecular complexes.
Article
Chemistry, Multidisciplinary
Chang-Hee Lee, Sookil Park, Sanggil Kim, Ji Young Hyun, Hyun Soo Lee, Injae Shin
Summary: The epidermal growth factor receptor (EGFR) is a cell-surface glycoprotein involved in cell proliferation and tumor development. This study used a fluorescently labeled EGFR to investigate its time-dependent endocytosis in live cells and found that appended glycans affect EGFR internalization. Additionally, the study detected sialic acid residues attached to EGFR on the live cell surface using FRET-based imaging. This research provides valuable insights into the cellular functions of EGFR.
Article
Chemistry, Multidisciplinary
Subhankar Sahu, Lokesh Kumar, Sumita Das, Dipti Gupta, Ruchi Anand
Summary: This study proposes a strategy that combines organic electronics with biosensor scaffolds to create a compact device for monitoring environmental aromatic pollution. By coupling biosensing protein MopR with an organic electrochemical transistor (OECT), a sensor module capable of efficient detection of phenol was designed. Exclusive phenol detection with minimal loss of sensitivity could be achieved in complex pollutant mixtures and real environmental samples.
Review
Chemistry, Multidisciplinary
Changseok Lee, Hyung-Joon Kang, Sungwoo Hong
Summary: The formation of C-N bonds through hydroamination reactions catalyzed by nickel hydrides has been a topic of recent interest. This approach offers a way to efficiently transform a variety of alkene and alkyne substrates into compounds enriched with C-N bonds. The review provides a concise overview of the underlying reaction mechanisms and aims to stimulate further progress in NiH-catalytic techniques and catalyst design.
Article
Chemistry, Multidisciplinary
Yueci Wu, Lu-Lu Sun, Hai-Hao Han, Xiao-Peng He, Weiguo Cao, Tony D. James
Summary: Drug-induced liver injury (DILI) is a common cause of acute liver failure in the USA and Europe, but most cases can be recovered or prevented by discontinuing the offending drug. Recent research has found that peroxynitrite (ONOO-) can be used as a potential indicator for early diagnosis of DILI, and there is an urgent need to establish a method to detect and track peroxynitrite in DILI cases. In this study, a FRET-based nano fluorescent probe CD-N-I was developed, which showed high selectivity and sensitivity in detecting peroxynitrite. The probe successfully detected exogenous peroxynitrite in live cells and endogenous peroxynitrite in APAP-induced liver injury of HepG2 cells.
Article
Chemistry, Multidisciplinary
Dmitry L. Lipilin, Mikhail O. Zubkov, Mikhail D. Kosobokov, Alexander D. Dilman
Summary: This article describes a direct photocatalytic method for the thiolation of unprotected acids, which was previously challenging. By using a thionocarbonate reagent with an N-O bond, the efficient conversion of carboxylic acids to thiols is achieved.
Article
Chemistry, Multidisciplinary
Jason Malenfant, Lucille Kuster, Yohann Gagne, Kouassi Signo, Maxime Denis, Sylvain Canesi, Mathieu Frenette
Summary: Raman microscopy can reveal compound-specific vibrational fingerprints without sample preparation. The combination of efficient theoretical calculations and a user-friendly software can accurately predict peak positions and provide match scores to assist with structure determination.
Article
Chemistry, Multidisciplinary
Jayoh A. Hernandez, Paul S. Micus, Sean Alec Lois Sunga, Luca Mazzei, Stefano Ciurli, Gabriele Meloni
Summary: Essential trace metals play crucial roles in the survival and virulence of bacterial pathogens. Helicobacter pylori requires nickel for colonization and persistence in the stomach, and NixA is an essential nickel transporter in this process. This study characterizes the selectivity and electrogenic nature of NixA-mediated nickel transport.
Article
Chemistry, Multidisciplinary
Tarali Devi, Kuheli Dutta, Jennifer Deutscher, Stefan Mebs, Uwe Kuhlmann, Michael Haumann, Beatrice Cula, Holger Dau, Peter Hildebrandt, Kallol Ray
Summary: This study emphasizes the importance of subtle electronic changes and secondary interactions in the stability of biologically relevant metal-dioxygen intermediates. It also shows that the role of the chloride ligand in stabilizing the Fe-III-(OOBu)-Bu-t moiety can extend to other anions, including the thiolate ligand.
Article
Chemistry, Multidisciplinary
Jacqueline R. Santhouse, Jeremy M. G. Leung, Lillian T. Chong, W. Seth Horne
Summary: By studying the folding kinetics and mechanism of the BdpA sequence, researchers found that altering the backbone connectivity can affect protein folding. This suggests that protein mimetic chains have a significant degree of plasticity in transitioning between unfolded and folded states.
Article
Chemistry, Multidisciplinary
Divanshu Gupta, Ralf Einholz, Holger F. Bettinger
Summary: This study presents the first direct spectroscopic evidence of a cyclic seven-membered iminoborane. Compared to linear amino-iminoboranes, this cyclic iminoborane exhibits weakened bond strength and lower Lewis acidity value. The study suggests that the reduced ring strain of cyclic iminoborane prevents nitrogen fixation but allows facile (2 + 2) cycloaddition reaction with C2H4.
Article
Chemistry, Multidisciplinary
Renny Mathew, Aniruddha Mazumder, Praveen Kumar, Julie Matula, Sharmarke Mohamed, Petr Brazda, Mahesh Hariharan, Brijith Thomas
Summary: This study reveals the packing arrangement of partially disordered nitro-perylenediimide (NO2-PDI) using a synergistic approach that combines 3D ED, ssNMR, and DFT techniques. By overcoming these challenges, this methodology opens up new avenues for material characterization, driving exciting advancements in the field.