Computer Simulation of Porous Materials

Computer Simulation of Porous Materials
Author :
Publisher : Royal Society of Chemistry
Total Pages : 280
Release :
ISBN-10 : 9781839163326
ISBN-13 : 1839163321
Rating : 4/5 (321 Downloads)

Book Synopsis Computer Simulation of Porous Materials by : Kim Jelfs

Download or read book Computer Simulation of Porous Materials written by Kim Jelfs and published by Royal Society of Chemistry. This book was released on 2021-08-31 with total page 280 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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 by 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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