Design principle theoretical simulation

Future needs for a clean environment will lead to increasingly higher standards for air and water pollutants. These challenges require better sorbents that are not conunerciaUy available. Traditionally, sorbents were developed based on empiricism. To meet the new challenges, tailored sorbents need to be developed based on fundamental principles. Theoretical tools, such as ab initio molecular orbital theory and Monte Carlo simulations can be used to speed up the sorbent design. It is one of the goals of this book to help put sorbent design on a more rational basis. 

This book aims is to treat the most important conceptual aspects of Process Design and Simulation in a unified frame of principles, techniques and tools. Accordingly, the material is organised in five sections. Process Simulation, Thermodynamic Methods, Process Synthesis, Process Integration, Design Project, and covered in 17 Chapters. Numerous examples illustrate both theoretical concepts and design issues. The work refers also to the newest scientific developments in the field of Computer Aided Process Engineering. 

Theoretical approaches to molecular structure design require accurate estimates of physical and transport properties. These are derived commonly iiom the principles of thermodynamics and transport phenomena, and using molecular simulations. Since the literature abounds with estimation methods, reference books and handbooks are particularly useful sources. One of the most widely used. Properties of Gases and Liquids (Poling et al., 2001), provides an excellent collection of estimation methods and data for chemical mixtures in the vapor and liquid phases. For polymers. Properties of Polymers (van Krevelen, 1990) provides a collection of group-contribution methods and data for a host of polymer properties. 

Theoretical studies, like first-principles calculations, grand canonical ensemble Monte Carlo (GCMC) simulations, second order Moller-Plesset perturbation theory (MP2) calculations and density functional theory (DFT) calculations, have been utilized to investigate optimal structures and their properties. Combined experimental and theoretical data provide a window to the plan of design of these network structures and lead to a new direction to investigate porous networks. 

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