Adsorption onto zeolites: molecular perspective
Salmankhani A. Mousavi Khadem S.S. Seidi F. Hamed Mashhadzadeh A. Zarrintaj P. Habibzadeh S. Mohaddespour A. Rabiee N. Lima E.C. Shokouhimehr M. Varma R.S. Saeb M.R.
December 2021Springer Science and Business Media Deutschland GmbH
Chemical Papers
2021#75Issue 126217 - 6239 pp.
2D minerals are among key elements of advanced systems, but the need for understanding their interactions/reactions with materials and systems in which they are involved necessitates tracking their molecular and atomic monitoring. Zeolitic structures are microporous materials formed in the nature through volcanic activities or synthesis. Because of their outstanding physicochemical properties like cation exchange capacity and excellent adsorption properties, zeolites have found application in diverse chemical processes, e.g., gas adsorption, water purification, and wastewater treatment. Prediction of zeolite performance for a targeted application saves time and expense as such projection could lead to the synthesis of optimum zeolite with adjusted properties. This review paper aims at encapsulating the latest findings on the use of 2D zeolite adsorbents studying three eminent molecular simulation techniques, namely molecular dynamics simulation, density functional theory, and Monte Carlo. Zeolites with precision structures and cost-efficiency for adsorption together with their adsorption capacity were correspondingly discussed in this review. Information gleaned from published reports on simulating zeolites’ adsorption properties could bridge with a brief comparison between the techniques mentioned to pave the way for scientists and industries to find the ideal method to predict zeolites performance and select the appropriate zeolite structure for the on-demand application.
Density functional theory , Molecular dynamics simulation , Monte Carlo , Simulation , Zeolite
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Provincial Key Lab of Pulp and Paper Science and Technology and Joint International Research Lab of Lignocellulosic Functional Materials, Nanjing Forestry University, Nanjing, 210037, China
Center of Excellence in Electrochemistry, School of Chemistry, College of Science, University of Tehran, Tehran, Iran
Mechanical and Aerospace Engineering, School of Engineering and Digital Sciences, Nazarbayev University, Nur-Sultan, 010000, Kazakhstan
School of Chemical Engineering, Oklahoma State University, 420 Engineering North, Stillwater, 74078, OK, United States
Department of Chemical Engineering, Amirkabir University of Technology (Tehran Polytechnic), Tehran, Iran
College of Engineering and Technology, American University of the Middle East, Kuwait, Egaila, 54200, Kuwait
Department of Physics, Sharif University of Technology, P.O. Box 11155-9161, Tehran, Iran
Institute of Chemistry, Federal University of Rio Grande do Sul (UFRGS), Av. Bento Goncalves 9500, Postal Box, 15003, Porto Alegre, 91501-970, Brazil
Department of Materials Science and Engineering, Research Institute of Advanced Materials, Seoul National University, Seoul, 08826, South Korea
Regional Centre of Advanced Technologies and Materials, Palacky University Olomouc, Šlechtitelů 27, Olomouc, 783 71, Czech Republic
Department of Polymer Technology, Faculty of Chemistry, Gdańsk University of Technology, G. Narutowicza 11/12, 80-233, Gdańsk, Poland
Provincial Key Lab of Pulp and Paper Science and Technology and Joint International Research Lab of Lignocellulosic Functional Materials
Center of Excellence in Electrochemistry
Mechanical and Aerospace Engineering
School of Chemical Engineering
Department of Chemical Engineering
College of Engineering and Technology
Department of Physics
Institute of Chemistry
Department of Materials Science and Engineering
Regional Centre of Advanced Technologies and Materials
Department of Polymer Technology
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