Article
Energy & Fuels
Min Hao, Zhen Qiao, Heng Zhang, Yilin Wang, Yanlong Li
Summary: The study revealed the adsorption properties and thermodynamic parameters of different gases on a coal surface using molecular simulation method. The results showed that gas adsorption is heterogeneous, thermodynamically spontaneous and exothermic. The adsorption capacity of the gases on a coal surface follows the sequence of CO2 > CH4 > N-2.
Article
Chemistry, Multidisciplinary
Xiaoyu Zhang, Jian Cheng, Tianhe Kang, Xianxian Zhou, Liankun Zhang
Summary: The study found that the wettability of the coal surface changed after electrochemical modification, leading to changes in methane adsorption/desorption and water movement in coal reservoirs. The results showed that electrochemical modification reduced the saturated adsorption amount of CH4 and decreased the coal-water contact angle, mainly affecting coal wettability by altering functional groups and pore structures.
Article
Chemistry, Applied
Zheng Dang, Xiaoming Wang, Shihui Hou, Sidong Pan
Summary: This study investigates the impact of analytical particle size on the pore structure of high volatile bituminous coal and anthracite. The results show different variations in mesopore and micropore characteristics with decreasing particle size. Mineral matter plays a mediating role in the effect of particle size on pore structure and has a negative effect on micropores in the two coals.
ADSORPTION SCIENCE & TECHNOLOGY
(2022)
Article
Geochemistry & Geophysics
Jia Kong, Baiquan Lin, Chuanjie Zhu, Ting Liu, Xiangguo Kong
Summary: In this study, a dynamic elastic modulus model was established to analyze the effect of gas pressure on the elastic modulus of coal. A permeability model considering internal swelling deformation was also constructed. The rationality of the models was validated through laboratory experiments.
Article
Engineering, Chemical
Ran Yang, Shilin Liu, Haitao Wang, Zengmin Lun, Xia Zhou, Chunpeng Zhao, Chungang Min, Han Zhang, Yi Xu, Dengfeng Zhang
Summary: The presence of H2O in coal influences the adsorption of CO2 and CH4, with coal containing oxygenic functional groups and mesopores being positively correlated with H2O. The impact of H2O on CO2 adsorption depends on its dissolution capability and competitive adsorption. Injecting CO2 promotes desorption of adsorbed CH4 from coal, with a lower CO2 adsorption amount at equilibrium state for displacement at equilibrium pressures below 3 MPa.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2021)
Article
Energy & Fuels
Bryan X. Medina, Arjun Kohli, Anthony R. Kovscek, Vladimir Alvarado
Summary: Characterizing the pore structures and transport properties of low-permeability shales is critical for evaluating these formations as potential seals or storage sites for geological CO2 sequestration. The study used low-pressure gas adsorption and nuclear magnetic resonance (NMR) techniques to characterize the pore-size distribution of shales before and after injection of supercritical CO2. Results showed that supercritical CO2 injection alters the pore-size distribution for pore sizes <1 nm to 1 mm, providing insights on the evolution of pore structure and mass transport properties during storage of supercritical CO2 in different shale lithologies.
Article
Energy & Fuels
Akash Talapatra, Subasis Halder, Abed Inan Chowdhury
Summary: The study uses a mathematical model to explain the effects of gas injection on gas sorption, flow, and permeability, finding that pure N2 injection can increase permeability without losing injectivity, while pure CO2 injection significantly reduces permeability.
PETROLEUM SCIENCE AND TECHNOLOGY
(2021)
Article
Energy & Fuels
Zhenbao Li, Gaoming Wei, Rui Liang, Pengpeng Shi, Hu Wen, Wenhai Zhou
Summary: The study introduces an enhanced coalbed methane (ECBM) technology based on liquid carbon dioxide, which significantly improves methane drainage efficiency. Through experiments and theoretical deductions, the feasibility and recovery mechanisms of the technology were demonstrated.
Article
Chemistry, Multidisciplinary
Shakil A. Masum, Sivachidambaram Sadasivam, Min Chen, Hywel R. Thomas
Summary: This study aims to improve the understanding of low and subcritical CO2 adsorption-desorption behavior of bituminous coals and evaluate the potential for CO2 storage in shallow-depth coal seams. The research conducted manometric sorption experiments on coal cores obtained from a 30 m deep coal seam in Poland and found that adsorption capacities correlated with void volume and equilibrium time. Hysteresis behavior indicated CO2 pore diffusion and condensation, which is vital for assessing low-pressure CO2 injection and storage capabilities of shallow coal seams.
Article
Chemistry, Multidisciplinary
Jinzhang Jia, Hailong Song, Peng Jia
Summary: In this study, adsorption simulations were conducted to investigate the amount and control mechanism of methane adsorbed by different coal rank coals. The results showed that the adsorption of methane was mainly concentrated in the effective pores of coal molecules, and the isosteric heat exhibited an exponential relationship with adsorption pressure.
Article
Engineering, Chemical
Zichao Hu, Chao Li, Dengfeng Zhang
Summary: The interaction between CO2 and water significantly changes the pore structure and surface functional groups of coals of different ranks, requiring further attention in the field of CO2-ECBM.
CHINESE JOURNAL OF CHEMICAL ENGINEERING
(2021)
Article
Energy & Fuels
Zhen Shen, Zhaoping Meng
Summary: This study investigates the efficiency of coal bed methane recovery using carbon dioxide injection and its impact on greenhouse gas emissions. Various spectroscopy techniques and molecular simulations were used to analyze the adsorption and displacement of CH4 by CO2. The results show that CO2 is more easily adsorbed than CH4 and has a higher displacement efficiency at certain conditions. These findings contribute to a better understanding of CO2-enhanced coal bed methane recovery and geological CO2 sequestration.
Article
Energy & Fuels
Di Xin, Shu-heng Tang, Song-hang Zhang, Zhao-dong Xi
Summary: This study provides a systematic classification and comparative analysis of high-quality CH4 and CO2 high-pressure sorption isotherms, revealing that technical limitations during data processing can lead to deviations of up to 28% for CH4 and 142% for CO2 at 20 MPa. This is considered a main reason for the decline in high-pressure sorption isotherms on shale and coal. Additional evidence, such as the temperature dependence of the decline phenomenon, supports this conclusion.
Article
Chemistry, Multidisciplinary
Zhiguo Xiao, Qingyuan Shi, Xiaopeng Zhang
Summary: High-pressure water injection has a significant impact on the coal pore structure, resulting in an increase in both pore volume and pore size, while the specific surface area remains almost unchanged. Additionally, the specific surface area of coal samples decreases significantly in LP-N(2)GA testing.
Article
Energy & Fuels
Ying Sun, Xiaoqiang Liu, Zhongxi Han, Guiyun Tang
Summary: This study examines the competitive adsorption of CH4 and CO2 in shale, and investigates the mechanism and influence of carbon dioxide injection on increasing shale gas recovery using molecular dynamics and Grand Canonical Monte Carlo methods.
Article
Chemistry, Multidisciplinary
Valerie Garcia-Negron, Stephen C. Chmely, Jan Ilavsky, David J. Keffer, David P. Harper
Summary: This study investigated the thermochemical conversion of lignin powders from different feedstocks using X-ray scattering techniques. The results showed that the carbonization temperature affects the crystallinity and morphological features of the carbon. Softwoods and switchgrass were found to be viable substitutes for graphite and can be used to produce application-specific materials.
ACS SUSTAINABLE CHEMISTRY & ENGINEERING
(2022)
Article
Chemistry, Multidisciplinary
Dayton G. Kizzire, Valerie Garcia-Negron, David P. Harper, David J. Keffer
Summary: This study investigates the radial distribution functions (RDFs) of lignin-based carbon composites (LBCCs) using synchrotron X-ray and neutron scattering, and proposes a Hierarchical Decomposition of the Radial Distribution Function (HDRDF) modeling method to characterize the local atomic environment and develop quantitative Process-Structure-Property-Performance (PSPP) relationships. The PSPP relationships for LBCCs defined in this work include the dependence of crystallite size on lignin feedstock and the increase of crystalline volume fraction, nanoscale composite density, and crystallite size with increasing reduction temperature.
Article
Physics, Multidisciplinary
Clifton C. Sluss, Jace Pittman, Donald M. Nicholson, David J. Keffer
Summary: Evaluation of entropy from molecular dynamics simulation remains challenging. A recent study demonstrated a functional based on pair correlation function that can accurately determine excess entropy. This research explores the general applicability of this method and applies it to three different materials.
Article
Energy & Fuels
Lu Yu, Kendhl Seabright, Ishan Bajaj, David J. Keffer, David M. Alonso, Chien-Te Hsieh, Mi Li, Hao Chen, Sheng Dai, Yasser Ashraf Gandomi, Christos T. Maravelias, David P. Harper
Summary: In this study, lignins extracted from yellow pine and switchgrass were converted into porous activated carbon electrodes for high energy-density supercapacitors. The research explores the impact of lignin composition on the structure and electrochemical properties of activated carbons. The resulting electrodes exhibited excellent stability and efficiency.
FRONTIERS IN ENERGY RESEARCH
(2022)
Article
Materials Science, Multidisciplinary
Leo Zella, Jaeyun Moon, David Keffer, Takeshi Egami
Summary: Metallic glasses exhibit fast mechanical relaxations known as nearly constant loss (NCL) at temperatures below the glass transition. Through molecular dynamics simulations, it is found that NCL relaxation is due to transient groups of atoms that revert to typical atomic-level viscoelastic behavior. These groups of atoms are homogeneously distributed throughout the glass, without any outstanding features.
Article
Engineering, Chemical
Lu Yu, David J. Keffer, Chien-Te Hsieh, Jakob R. Scroggins, Hao Chen, Sheng Dai, David P. Harper
Summary: This study develops a recyclable adsorbent for the large-scale environmental remediation of polluted water. The adsorbent is produced from an abundant, low-cost, and renewable feedstock via a simple processing procedure. The experimental results demonstrate that the adsorbent has high adsorption performance, high regeneration efficiency, economic and environmental viability, single-step processing, and large-scale production.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2022)
Article
Energy & Fuels
Bernadette R. Cladek, A. J. Ramirez-Cuesta, S. Michelle Everett, Marshall T. McDonnell, Luke Daemen, Yongqiang Cheng, Paulo H. B. Brant Carvalho, Christopher Tulk, Matthew G. Tucker, David J. Keffer, Claudia J. Rawn
Summary: Natural hydrate deposits are a rich source of CH4. Recent studies have shown that CH4 can be extracted from hydrates by CO2 exchange, which also has the potential for carbon sequestration. Understanding the impact of guest variation in CH4, CO2, and mixed hydrates on their stability and the processes of methane extraction and CO2 sequestration is crucial. The use of inelastic neutron scattering has revealed the dynamic modes in hydrate structures and the behavior of CH4, providing valuable insights for further research.
Review
Thermodynamics
Seo Ryung Jeong, Jung Hyeok Park, Jun Hyeong Lee, Pil Rip Jeon, Chang-Ha Lee
Summary: This study reviews the adsorption of CO2, CH4, and their mixture on coals and shales, and discusses the properties of coals and shales that influence adsorption. The heterogeneous properties of coals and shales make it difficult to develop prediction models, but the use of machine learning models and the combination of thermodynamic models and machine learning models show potential for creating a universal prediction model for CO2/CH4 adsorption on various types of coals and shales.
FLUID PHASE EQUILIBRIA
(2023)
Article
Engineering, Environmental
Hyokyung Kim, Kwang-Jun Ko, Masoud Mofarahi, Kyung-Min Kim, Chang-Ha Lee
Summary: This study elucidates the adsorption characteristics of low-concentration tetrahydrothiophene (THT) and tert-butyl mercaptan (TBM) in CH4 on Cu-impregnated activated carbon (Cu/AC). THT removal is dominated by physical adsorption, allowing facile regeneration by N2 thermal treatment. TBM removal is primarily carried out by chemical adsorption utilizing CuO, Cu2O, and oxygen on the AC.
CHEMICAL ENGINEERING JOURNAL
(2023)
Article
Energy & Fuels
Zhiwei Zhang, Dong-Hoon Oh, Vo Dat Nguyen, Chang-Ha Lee, Jae-Cheol Lee
Summary: This study developed NGCC power plants integrated with CCU and compared them with a conventional NGCC power plant with postcombustion carbon capture. Case 2 showed the lowest CO2 emissions and Case 3 had the highest electricity generation due to lower CO2 utilization pressure. The economic analysis showed that Case 3 had the best performance in terms of capital and operating expenditures and annual revenue.
Article
Engineering, Environmental
Zhiwei Zhang, Dat-Nguyen Vo, Jaesung Kum, Suk-Hoon Hong, Chang-Ha Lee
Summary: This study aims to improve the energy efficiency of a monoethanolamine (MEA)-based CO2 capture process by developing advanced process modules that utilize low-grade waste heat. Cascade modules were found to have outstanding energy-saving performance, with an average improvement of 50% over single modules. Economic analysis showed that the advanced process modules were economically feasible, with a savings-to-investment ratio exceeding 1. The cascade module for direct heat supply was identified as the most appropriate option in terms of both economic viability and energy-saving efficiency in amine-based CO2 capture processes, particularly at a higher equivalence factor (EF).
CHEMICAL ENGINEERING JOURNAL
(2023)
Article
Engineering, Environmental
Dat-Nguyen Vo, Jae Hun Chang, Suk-Hoon Hong, Chang-Ha Lee
Summary: In this study, a novel configuration of a three-bed temperature swing adsorption (TSA) process using zeolite 4A and machine learning-based optimization was developed for effective NH3 removal. The proposed configuration performed the best in a techno-economic comparison and consumed a small amount of cost for NH3 removal.
CHEMICAL ENGINEERING JOURNAL
(2023)
Article
Energy & Fuels
Vo Dat Nguyen, JaeHun Chang, Suk-Hoon Hong, Chang-Ha Lee
Summary: An advanced CTM process was developed to produce high-purity methanol from a wet CO2 source. By optimizing process parameters, the methanol yield and CO2 reduction can be increased while the production cost is decreased.
Article
Green & Sustainable Science & Technology
Rakyoung Jeon, Shin Hyuk Kim, Kwangjun Ko, Kihyun Kwon, Myungkyu Park, Ireh Seo, Min Oh, Chang-Ha Lee
Summary: This study evaluated the performance of three newly designed cartridges for next-generation gas respirators. Through flow analysis and breakthrough experiments, the researchers assessed the adsorption kinetics and computational fluid dynamics (CFD) of the cartridges. The study found that virtual engineering can be utilized to improve CFD simulation and optimize cartridge design.
JOURNAL OF CLEANER PRODUCTION
(2023)
Article
Chemistry, Physical
Michael T. T. Broud, Mohsen Samandari, Lu Yu, David P. P. Harper, David J. J. Keffer
Summary: Mitigating the extreme effects of climate change caused by fossil fuel burning requires global carbon sequestration. Carbon quantum dots (CQD) are evaluated as materials for selective carbon dioxide adsorption. CQDs can selectively adsorb CO2 from gas mixtures and the selectivity depends on their size, composition, and modification. This preliminary computational study provides a framework for optimizing CQD atomic architecture on a CQD/AC adsorbent.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Engineering, Environmental
Xinping Zhang, Yuxin Guo, Xiaoyang Liu, Shun-Yu Wu, Ya-Xuan Zhu, Shao-Zhe Wang, Qiu-Yi Duan, Ke-Fei Xu, Zi-Heng Li, Xiao-Yu Zhu, Guang-Yu Pan, Fu-Gen Wu
Summary: This study develops a nanotrigger HCFT for simultaneous photodynamic therapy and light-triggered ferroptosis therapy. The nanotrigger can relieve tumor hypoxia, induce enhanced photodynamic reaction, and facilitate the continuation of Fenton reaction, ultimately leading to lethal ferroptosis in tumor cells.
CHEMICAL ENGINEERING JOURNAL
(2024)
Article
Engineering, Environmental
Olumide Bolarinwa Ayodele, Toyin Daniel Shittu, Olayinka S. Togunwa, Dan Yu, Zhen-Yu Tian
Summary: This study focused on the semihydrogenation of acetylene in an ethylene-rich stream using two alloyed Pt catalysts PtCu and PtCo. The PtCu catalyst showed higher activity and ethylene yield compared to PtCo due to its higher unoccupied Pt d-orbital density. This indicates that alloying Pt with Cu is more promising for industrial relevant SHA catalyst.
CHEMICAL ENGINEERING JOURNAL
(2024)
Article
Engineering, Environmental
Guowei Chen, Wen-Cheng Chen, Yaozu Su, Ruicheng Wang, Jia-Ming Jin, Hui Liang, Bingxue Tan, Dehua Hu, Shaomin Ji, Hao-Li Zhang, Yanping Huo, Yuguang Ma
Summary: This study proposes an intramolecular dual-locking design for organic luminescent materials, achieving high luminescence efficiency and performance for deep-blue organic light-emitting diodes. The material also exhibits unique mechanochromic luminescence behavior and strong fatigue resistance.
CHEMICAL ENGINEERING JOURNAL
(2024)
Article
Engineering, Environmental
Joren van Stee, Gregory Hermans, Jinu Joseph John, Koen Binnemans, Tom Van Gerven
Summary: This work presents a continuous solvent extraction method for the separation of cobalt and nickel in a millifluidic system using Cyphos IL 101 (C101) as the extractant. The optimal conditions for extraction performance and solvent properties were determined by investigating the effects of channel length, flow rate, and temperature. The performance of a developed manifold structure was compared to a single-channel system, and excellent separation results were achieved. The continuous separation process using the manifold structure resulted in high purity cobalt and nickel products.
CHEMICAL ENGINEERING JOURNAL
(2024)
Article
Engineering, Environmental
Yan Xu, Jingai Jiang, Xinyi Lv, Hui Li, Dongliang Yang, Wenjun Wang, Yanling Hu, Longcai Liu, Xiaochen Dong, Yu Cai
Summary: A programmed gas release nanoparticle was developed to address the challenges in treating diabetic infected wounds. It effectively removes drug-resistant pathogens and remodels the wound microenvironment using NO and H2S. The nanoparticle can eliminate bacteria and promote wound healing through antibacterial and anti-inflammatory effects.
CHEMICAL ENGINEERING JOURNAL
(2024)
Article
Engineering, Environmental
Tong Xia, Zhilin Xi, Lianquan Suo, Chen Wang
Summary: This study investigated a highly efficient coal dust suppressant with low initial viscosity and high adhesion-solidification properties. The results demonstrated that the dust suppressant formed a network of multiple hydrogen bonding cross-linking and achieved effective adhesion and solidification of coal dust through various chemical reactions.
CHEMICAL ENGINEERING JOURNAL
(2024)
Article
Engineering, Environmental
Jinzhi Cai, Zhenshan Li
Summary: A density functional theory-based rate equation was developed to predict the gas-solid reaction kinetics of CaO carbonation with CO2 in calcium looping. The negative activation energy of CaO carbonation close to equilibrium was accurately predicted through experimental validation.
CHEMICAL ENGINEERING JOURNAL
(2024)
Article
Engineering, Environmental
Jianxiong Chen, Fuhao Ren, Ningning Yin, Jie Mao
Summary: This study presents an economically efficient and easily implementable surface modification approach to enhance the high-temperature electrical insulation and energy storage performance of polymer dielectrics. The self-assembly of high-insulation-performance boron nitride nanosheets (BNNS) on the film surface through electrostatic interactions effectively impedes charge injection from electrodes while promoting charge dissipation and heat transfer.
CHEMICAL ENGINEERING JOURNAL
(2024)
Article
Engineering, Environmental
Zijian Li, Zhaohui Yang, Shao Wang, Hongxia Luo, Zhimin Xue, Zhenghui Liu, Tiancheng Mu
Summary: This study reports a strategy for upgrading polyester plastics into value-added chemicals using electrocatalytic methods. By inducing the targeted transfer of *OH species, polyethylene terephthalate was successfully upgraded into potassium diformate with high purity. This work not only develops an excellent electrocatalyst, but also provides guidance for the design of medium entropy metal oxides.
CHEMICAL ENGINEERING JOURNAL
(2024)
Article
Engineering, Environmental
Navneet Singh Shekhawat, Surendra Kumar Patra, Ashok Kumar Patra, Bamaprasad Bag
Summary: This study primarily focuses on developing a sulphur dyeing process at room temperature using bacterial Lysate, which is environmentally friendly, energy and cost effective, and sustainable. The process shows promising improvements in dye uptake and fastness properties.
CHEMICAL ENGINEERING JOURNAL
(2024)
Article
Engineering, Environmental
Dengjia Shen, Hongyang Ma, Madani Khan, Benjamin S. Hsiao
Summary: This study developed cationic PVC nanofibrous membranes with high filtration and adsorption capability for the removal of bacteria and hexavalent chromium ions from wastewater. The membranes demonstrated remarkable performance in terms of filtration efficiency and maximum adsorption capacity. Additionally, modified nanofibrous membranes were produced using recycled materials and showed excellent retention rates in dynamic adsorption processes.
CHEMICAL ENGINEERING JOURNAL
(2024)
Article
Engineering, Environmental
Xiaoyan Wang, Zhikun Wang, Ben Jia, Chunling Li, Shuangqing Sun, Songqing Hu
Summary: Inspired by photosystem II, self-supported Fe-doped NiCoP nanowire arrays modified with carboxylate were constructed to boost industrial-level overall water splitting by employing the concerted proton-coupled electron transfer mechanism. The introduction of Fe and carboxyl ligand led to improved catalytic activity for HER and OER, and NCFCP@NF exhibited long-term durability for overall water splitting.
CHEMICAL ENGINEERING JOURNAL
(2024)
Article
Engineering, Environmental
Pengyao Yu, Ge Yang, Yongming Chai, Lubomira Tosheva, Chunzheng Wang, Heqing Jiang, Chenguang Liu, Hailing Guo
Summary: Thin LTA zeolite membranes were prepared through secondary growth of nano LTA seeds in a highly reactive gel, resulting in membranes with superior permeability and selectivity in gas separation applications.
CHEMICAL ENGINEERING JOURNAL
(2024)
Article
Engineering, Environmental
Baiqin Zhou, Huiping Li, Ziyu Wang, Hui Huang, Yujun Wang, Ruichun Yang, Ranran Huo, Xiaoyan Xu, Ting Zhou, Xiaochen Dong
Summary: The use of machine learning to predict the performance of specific adsorbents in phosphate adsorption shows great promise in saving time and revealing underlying mechanisms. However, the small size of the dataset and insufficient detailed information limits the model training process and the accuracy of results. To address this, the study employs a fuzzing strategy that replaces detailed numeric information with descriptive text messages on the physiochemical properties of adsorbents. This strategy allows the recovery of discarded samples with limited information, leading to accurate prediction of adsorption amount, capacity, and kinetics. The study also finds that phosphate uptake by adsorbents is generally through physisorption, with some involvement of chemisorption. The framework established in this study provides a practical approach for quickly predicting phosphate adsorption performance in urgent scenarios, using easily accessible information.
CHEMICAL ENGINEERING JOURNAL
(2024)
Article
Engineering, Environmental
Paula Alejandra Lamprea Pineda, Joren Bruneel, Kristof Demeestere, Lisa Deraedt, Tex Goetschalckx, Herman Van Langenhove, Christophe Walgraeve
Summary: This study evaluates the use of four esterified fatty acids and three vegetable oils as absorption liquids for hydrophobic VOCs. The experimental results show that isopropyl myristate is the most efficient liquid for absorbing the target VOCs.
CHEMICAL ENGINEERING JOURNAL
(2024)