Computer Simulation of Porous Materials: Current Approaches and Future Opportunities (ISSN)
Author: Kim Jelfs
Publisher finelybook 出版社: Royal Society of Chemistry; 1st edition (September 8,2021)
Language 语言: English
Print Length 页数: 324 pages
ISBN-10: 1788019008
ISBN-13: 9781788019002
Book Description
By finelybook
Computer Simulation of Porous Materials covers the key approaches in the modelling of porous materials,with a focus on how these can be used for structure prediction and to either rationalise or predict a range of properties including sorption,diffusion,mechanical,spectroscopic and catalytic. The book covers the full breadth of (micro)porous materials,from inorganic (zeolites),to organic including porous polymers and porous molecular materials,and hybrid materials (metal-organic frameworks). Through chapters focusing on techniques for specific types of applications and properties,the book outlines the challenges and opportunities in applying approaches and methods to different classes of systems,including a discussion of high-throughput screening. There is a strong forward-looking focus,to identify where increased computer power or artificial intelligence techniques such as machine learning have the potential to open up new avenues of research. Edited Author: a world leader in the field,this title provides a valuable resource for not only computational researchers,but also gives an overview for experimental researchers. It is presented at a level accessible to advanced undergraduates,postgraduates and researchers wishing to learn more about the topic
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