Computer Simulation of Porous Materials: Current Approaches and Future Opportunities

The book Computer Simulation of Porous Materials covers the key approaches in the modelling of porous materials,with a focus on structure prediction and property prediction. It covers a wide range of (micro)porous materials,from inorganic to organic and hybrid materials,and discusses the challenges and opportunities in applying approaches and methods to different classes of systems.

Format: Hardback
Length: 312 pages
Publication date: 08 September 2021
Publisher: Royal Society of Chemistry

Computer Simulation of Porous Materials delves into the intricate realm of modelling porous materials, emphasizing their applications in structure prediction and the prediction of diverse properties such as sorption, diffusion, mechanical strength, spectroscopic characteristics, and catalytic activity. This comprehensive book spans the entire spectrum of (micro)porous materials, encompassing inorganic zeolites, organic materials, including porous polymers, and porous molecular materials, as well as hybrid materials like metal-organic frameworks. By organizing chapters that focus on specific techniques and properties, the book elucidates the complexities and prospects of applying approaches and methodologies to diverse systems, including a comprehensive exploration of high-throughput screening. With a strong forward-looking perspective, the book identifies the potential of enhanced computer power and artificial intelligence techniques, such as machine learning, to unlock new avenues of research. Edited by a renowned expert in the field, this title serves as a valuable resource for computational researchers, offering a comprehensive overview for experimental researchers, as well as advanced undergraduates, postgraduates, and scholars seeking to delve deeper into the subject matter.

Weight: 640g
Dimension: 234 x 156 (mm)
ISBN-13: 9781788019002