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Microporous materials, including both zeolites and
aluminophosphates are amongst the most fascinating classes of
materials, with wide ranging important applications in catalysis,
gas separation and ion exchange. The breadth of the field has,
moreover, been extended in the last ten years by the discovery of
the versatile and exciting ranges of mesoporous materials.
Computational methods have a long and successful history of
application in solid state and materials science, where they are
indeed established tools in modelling structural and dynamic
properties of the bulk and surfaces of solids; and where they are
playing an increasingly important role in understanding reactivity.
Their application to zeolite science developed strongly in the
1980's, with the initial successes in modelling structure and
sorption, and with emerging capability in quantum mechanical
methods. The field was reviewed over ten years, since then there
have been major developments in techniques and of course the power
of the available hardware, which have promoted a whole range of new
applications to real complex problems in the science of microporous
materials. This book aims to summarise and illustrate the current
capabilities of atomistic computer modelling methods in this
growing field.
- Details advances in the rapidly expanding field of microporous
materials.
- Summarises key current techniques in this type of
modelling.
- Illustrates the current capabilities of atomistic computer
modelling methods.
Computer simulation techniques are now having a major impact on
almost all areas of the physical and biological sciences. This book
concentrates on the application of these methods to inorganic
materials, including topical and industrially relevant systems
including zeolites and high Tc superconductors.
The central theme of the book is the use of modern simulation
techniques as a structural tool in solid state science. Computer
Modelling in Inorganic Crystallography describes the current range
of techniques used in modeling crystal structures, and strong
emphasis is given to the use of modeling in predicting new crystal
structures and refining partially known structures. It also reviews
new opportunities being opened up by electronic structure
calculation and explains the ways in which these techniques are
illuminating our knowledge of bonding in solids.
Key Features
* Includes a thorough review of the technical basis of relevant
contemporary methodologies including minimization, Monte-Carlo,
molecular dynamics, simulated annealing methods, and electronic
structure methods
* Highlights applications to amorphous and crystalline solids
* Surveys simulations of surface and defect properties of
solids
* Discusses applications to molecular and inorganic solids
Modelling and Simulation in the Science of Micro- and Meso-Porous
Materials addresses significant developments in the field of micro-
and meso-porous science. The book includes sections on Structure
Modeling and Prediction, Synthesis, Nucleation and Growth, Sorption
and Separation processes, Reactivity and Catalysis, and Fundamental
Developments in Methodology to give a complete overview of the
techniques currently utilized in this rapidly advancing field. It
thoroughly addresses the major challenges in the field of
microporous materials, including the crystallization mechanism of
porous materials and rational synthesis of porous materials with
controllable porous structures and compositions. New applications
in emerging areas are also covered, including biomass conversion,
C1 chemistry, and CO2 capture.
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