Article
Chemistry, Multidisciplinary
Nourbakhsh Farhang Rik, Sepideh Ketabi, Reza Rajaie Khorasani, Farrokh Roya Nikmaram
Summary: CO2 capture from gas mixtures is crucial in improving natural gas quality, and TiVONT demonstrates high CO2 adsorption capacity and selectivity. Research shows that TiVONT has higher CO2 adsorption than CH4 at various pressures and temperatures, reaching saturation above 5 MPa.
SEPARATION SCIENCE AND TECHNOLOGY
(2022)
Article
Chemistry, Physical
Jose C. A. Oliveira, Daniel V. Goncalves, Pedro F. G. Silvino, Sebastiao Mardonio Pereira de Lucena
Summary: We compared the pore size distribution (PSD) obtained from CO2 adsorption isotherms on homogeneous and heterogeneous slit activated carbon models. The reactive molecular dynamics model (rMD) showed better fitting to the experimental isotherm and predicted a higher volume of ultramicropores in all activated carbons. Both PSD models accurately predicted light hydrocarbon isotherms, with rMD being more accurate. The study also revealed the limitations of implicit heterogeneous DFT-based models due to differences between AA and UA CO2 models in rMD heterogeneous ultramicropores.
ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY
(2023)
Article
Materials Science, Multidisciplinary
Junpeng Yuan, Xiuying Liu, Xiaodong Li, Jingxin Yu
Summary: This study comparatively investigates the adsorption isotherms of two types of hybrid ultra-microporous materials for H-2, CH4, CO2, and N-2 using GCMC simulation, and explains their differences based on pore structure and isosteric heat of adsorption. The research also analyzes the microscale adsorption mechanism and separation performance of the materials in various gas separation scenarios. Our work provides new insights into the adsorption and separation mechanism of these materials for energy-related gases and industrial applications.
MATERIALS TODAY COMMUNICATIONS
(2021)
Article
Multidisciplinary Sciences
Boran Li, Song Wang, Ziqi Tian, Ge Yao, Hui Li, Liang Chen
Summary: This study constructs nitrogen-doped amorphous carbon models and uses deep neural networks to predict adsorption capacity and selectivity of different gases. The results show that nitrogen content has less influence compared to structural parameters on adsorption performance and selectivity.
ADVANCED THEORY AND SIMULATIONS
(2022)
Article
Chemistry, Multidisciplinary
Jiawei Li, Yuzhu Wang, Zhixi Chen, Sheikh S. Rahman
Summary: The study utilizes a hybrid methodology of molecular dynamics and grand canonical Monte Carlo simulation to investigate the effects of geological factors on gas adsorption and displacement mechanisms in CO2-enhanced gas recovery projects. Results show that moisture, salinity, and C2H6 have significant impacts on CH4 adsorption under different simulation conditions, providing valuable insights for better gas resource estimation and recovery enhancement in unconventional systems.
Article
Engineering, Chemical
Subhadeep Dasgupta, M. Rajasekaran, Projesh K. Roy, Foram M. Thakkar, Amar Deep Pathak, K. Ganapathy Ayappa, Prabal K. Maiti
Summary: Carbon molecular sieving membranes (CMSM) derived from 6FDA/BPDA-DAM polymer precursors show excellent adsorption and selectivity towards CO2. The length of individual carbon chains determines the morphologies and porosity of the membranes. Using molecular dynamics (MD) simulations, the study provides insights into the most feasible structures formed in experiments and estimates the corresponding membrane density. Grand canonical Monte Carlo simulations reveal enhanced adsorption capacity and selectivity for CO2 in binary mixtures of gases. The work demonstrates how slight modifications in the physical arrangements of chemical components can significantly impact the porosity and gas adsorption capacities of molecular sieving membranes.
JOURNAL OF MEMBRANE SCIENCE
(2022)
Article
Energy & Fuels
Jian Wu, Pengyu Huang, Federico Maggi, Luming Shen
Summary: CO2-enhanced gas recovery is a promising method for improving shale gas production and achieving CO2 storage. The displacement efficiency of CO2-CH4 increases with CO2 injection pressure but decreases with reservoir depletion pressure. CO2 injection induces expansion of the original CH4-saturated kerogen, leading to reduced permeability.
Article
Energy & Fuels
Reyna Ojeda-Lopez, Enrique Vilarrasa-Garcia, Diana C. S. Azevedo, Carlos Felipe, Juan A. Cecilia, Enrique Rodriguez-Castellon
Summary: The CO2 selectivity in CO2:CH(4) and CO2:N-2 mixtures has been studied in carbon materials with different morphologies and properties. The results show that carbon microfibers have higher CO2 adsorption capacity and selectivity, especially at higher pressures. They also exhibit better CO2 selectivity in CO2:CH4 mixtures. These findings suggest that carbon microfibers are a promising material for CO2 capture and separation.
Article
Chemistry, Physical
Orlando F. Cruz Jr, Ignacio Campello Gomez, Manuel Martinez Escandell, Carlos R. Rambo, Joaquin Silvestre-Albero
Summary: Activated carbon-based molecular sieves show excellent performance in separation processes of CO2/CH4 mixtures, indicating potential industrial applications.
COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS
(2022)
Article
Energy & Fuels
Bernadette R. Cladek, S. Michelle Everett, Marshall T. McDonnell, Dayton G. Kizzire, Matthew G. Tucker, David J. Keffer, Claudia J. Rawn
Summary: The presence of CO2 in mixed hydrates increases the stability range and creates a barrier for CH4 to completely leave the structure. When CH4 and CO2 co-occupy the hydrate, the host structure is more strongly distorted than in pure CH4 and CO2 hydrates, but this effect diminishes with increasing temperature.
Article
Engineering, Environmental
Fabrizio Rainone, Ottavia D'Agostino, Alessandro Erto, Marco Balsamo, Amedeo Lancia
Summary: Biomethane production through biogas upgrading using commercial carbonaceous adsorbents was experimentally investigated in this study. It was found that activated carbon (AC) exhibited higher adsorption capacity and better kinetic performance, while carbon molecular sieves (CMSs) showed higher selectivity for CO2/CH4 separation and faster kinetics, with Xintao sample showing the best overall performance. Modeling of breakthrough curves indicated intraparticle diffusion as the rate-limiting step for CO2 adsorption.
JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING
(2021)
Article
Chemistry, Physical
Raghuram Thyagarajan, David S. Sholl
Summary: Molecular diffusion is crucial in nanoporous materials for adsorption and separation processes. This study explores the diffusion behavior of CH4 and CO2 in various amorphous nanoporous materials using molecular dynamics simulations. The results provide the largest collection of diffusion data in amorphous nanoporous materials to date. The study reveals that the diffusivity increases with adsorbate concentration until it reaches a maximum and then decreases due to steric effects at higher concentrations. The observed diffusivities are slower than expected based on traditional Knudsen diffusion models and are not correlated with scalar descriptors of pore structures.
JOURNAL OF PHYSICAL CHEMISTRY C
(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
Chemistry, Physical
Lumeng Liu, Wenmao Zeng, Shiliang (Johnathan) Tan, Meng Liu, D. D. Do
Summary: The water adsorption behavior on carbonaceous materials is unique and requires a profound understanding of the microscopic process. Experimental results on bimodal micro-mesoporous carbon show different adsorption behaviors at high and low temperatures, which need to be explained from a microscopic perspective. Monte Carlo simulations reveal that the filling of micropores and mesopores is influenced by temperature and thermal fluctuations. These findings provide insights for characterizing bimodal porous carbon through water adsorption.
Article
Engineering, Chemical
Supatsorn Parinyakit, Patcharin Worathanakul
Summary: The study investigated the simulation of CO2-CH4 mixed gas adsorption and selectivity on zeolite 4A using Aspen Adsorption, finding accurate models and analyzing the effects of key parameters on adsorption kinetics and selectivity. The highest CO2 and CH4 adsorption were found at 273 K and 10 bar in the Langmuir isotherm model, and the selectivity of the binary mixture gas depends on the composition of CO2. The study also examined the influence of physical properties of zeolite 4A on kinetic adsorption, providing insights for commercial gas separation applications.
Article
Engineering, Chemical
Chontira Boonfung, Chaiyot Tangsathitkulchai, Atichat Wongkoblap
Article
Engineering, Chemical
Chaiyot Tangsathitkulchai, Suravit Naksusuk, Atichat Wongkoblap, Poomiwat Phadungbut, Prapassorn Borisut
Summary: The study investigated the equilibrium and kinetics of CO2 adsorption by coconut-shell activated carbon impregnated with sodium hydroxide at 273 K. The CO2 adsorption increased with NaOH loading and exhibited three distinctive regions. The results showed an empirical correlation between effective pore diffusivity, CO2 adsorption, and NaOH loading.
