Computer Simulation of Porous Materials: Current Approaches and Future Opportunities
Author:   Kim Jelfs (Imperial College London, UK)
Publisher:   Royal Society of Chemistry
Volume:   Volume 8
ISBN:  

9781788019002


Pages:   324
Publication Date:   08 September 2021
Format:   Hardback
Availability:   In Print   Availability explained
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Computer Simulation of Porous Materials: Current Approaches and Future Opportunities


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Author:   Kim Jelfs (Imperial College London, UK)
Publisher:   Royal Society of Chemistry
Imprint:   Royal Society of Chemistry
Volume:   Volume 8
Weight:   0.640kg
ISBN:  

9781788019002


ISBN 10:   1788019008
Pages:   324
Publication Date:   08 September 2021
Audience:   College/higher education ,  Professional and scholarly ,  Tertiary & Higher Education ,  Professional & Vocational
Format:   Hardback
Publisher's Status:   Active
Availability:   In Print   Availability explained
This item will be ordered in for you from one of our suppliers. Upon receipt, we will promptly dispatch it out to you. For in store availability, please contact us.

Table of Contents

Introduction to Computational Modelling of Microporous Materials; Structure Prediction of Porous Materials; Atomistic Simulations of Mechanical Properties; Modelling Sorption and Diffusion Behaviour in Porous Solids; Spectroscopic and Catalytic Properties; Machine Learning in Porous Materials

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Author Information

Dr. Kim Jelfs is a Senior Lecturer and Royal Society University Research Fellow (URF) in the Department of Chemistry at Imperial College London, UK. Her group specialises in the use of computer simulations to assist in the discovery of supramolecular materials. This includes the development of software to automate the assembly and testing of materials, with the application of artificial intelligence techniques including an evolutionary algorithm. The materials studied include porous materials for molecular separations or materials for the generation of renewable energy. Kim completed her PhD in Computational Chemistry at UCL (UK) in 2010, studying the crystal growth of zeolitic materials. She worked as a post-doctoral researcher conducting simulations across the experimental groups at the University of Liverpool, before beginning her independent research at Imperial College in 2013. She was awarded a 2018 Royal Society of Chemistry Harrison-Meldola Memorial Prize and holds an ERC Starting Grant.

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