Computer Simulation of Porous Materials - Current Approaches and Future Opportunities (Hardcover)

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.

General

Imprint:	Royal Society of Chemistry
Country of origin:	United Kingdom
Series:	Inorganic Materials Series, Volume 8
Release date:	September 2021
First published:	2022
Editors:	Kim Jelfs
Dimensions:	234 x 156 x 26mm (L x W x T)
Format:	Hardcover - Unsewn / adhesive bound
Pages:	312
ISBN-13:	978-1-78801-900-2
Categories:	Books > Computing & IT > Applications of computing > Computer modelling & simulation Books > Science & Mathematics > Chemistry > Inorganic chemistry > General Books > Professional & Technical > Mechanical engineering & materials > Materials science > General
LSN:	1-78801-900-8
Barcode:	9781788019002

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