We report results from grand-canonical Monte Carlo simulations of methane and carbon dioxide adsorption in structure sI gas hydrates. Simulations of pure component systems show that all methane sites are equivalent, while carbon dioxide distinguishes between two types of sites, large or small. The adsorbed mixture can be regarded as ideal, as long as only large sites are occupied. A strong preference is demonstrated for methane, when the smaller sites become filled.
The molar heat of adsorption of methane decreases with composition, while the molar heat of adsorption for carbon dioxide passes an extremum, essentially in accordance with the observation on the site sizes. The Helmholtz energies of the hydrate with CO$_2$-CH$_4$ gas mixture for temperatures between 278 and 328 K and pressures between 10$^4$ and 10$^9$ Pa indicate that certain mixtures are more stable than others. The results indicate that a thermodynamic path exists for conversion of a pure methane hydrate into a pure carbon dioxide hydrate without destroying the hydrate structure.
Tritium Separation from Gaseous 1,2,3H Isotopologue Mixtures by Selective Adsorption on Ag-Exchanged Zeolite Type Y
Helmholtz-Zentrum Dresden-Rossendorf（德累斯顿-罗森多夫亥姆霍兹中心）；Leipzig University（莱比锡大学）；Max Planck Institute for Intelligent Systems（马克斯·普朗克智能系统研究所）；Tohoku University（东北大学）
Nanobubble size controls gas hydrate nucleation in supercooled water
Indian Institute of Technology Madras（印度理工学院马德拉斯分校）；Center for Atomistic Modeling and Materials Design, Indian Institute of Technology Madras（印度理工学院马德拉斯分校原子模拟与材料设计中心）；Indian Institute of Technology Patna（印度理工学院巴特那分校）
AIM: A User-friendly GUI Workflow program for Isotherm Fitting, Mixture Prediction, Isosteric Heat of Adsorption Estimation, and Breakthrough Simulation
Pusan National University（釜山国立大学）；Korea University（高丽大学）；Pukyong National University（釜庆国立大学）；Yonsei University（延世大学）
Multi-Task Mixture Density Graph Neural Networks for Predicting Cu-based Single-Atom Alloy Catalysts for CO2 Reduction Reaction
Tsinghua University（清华大学）；Tsinghua-Berkeley Shenzhen Institute（清华-伯克利深圳学院）；Tsinghua Shenzhen International Graduate School（清华大学深圳国际研究生院）；Shenzhen Geim Graphene Center（深圳盖姆石墨烯中心）；The Chinese University of Hong Kong（香港中文大学）；Tencent（腾讯）；Zhejiang University（浙江大学）；Zhejiang Lab（之江实验室）
Evaluating Blended Refrigerants for Thermochemical Energy Storage and Circular Refrigerant Recovery using Activated Carbons
Eindhoven University of Technology（埃因霍温理工大学）；Eindhoven Institute for Renewable Energy Systems (EIRES), Eindhoven University of Technology（埃因霍温理工大学可再生能源系统研究所）
Influence of Ultramicroporosity and Surface Chemistry on Dynamic CO2 Capture in Activated Carbons
Eindhoven University of Technology（埃因霍温理工大学）；IMDEA Energy Institute（IMDEA能源研究所）；Instituto de Catálisis y Petroleoquímica (ICP), CSIC（西班牙国家研究委员会催化与石油化工研究所）
