Ramirez W.F. Computational Methods for Process Simulation

John Wiley & Sons, 2011. 528 p. ISBN:0470185309 Modeling and Simulation of Catalytic Reactors for Petroleum Refining deals with fundamental descriptions of the main conversion processes employed in the petroleum refining industry: catalytic hydrotreating, catalytic reforming, and fluid catalytic cracking. Common approaches for modeling of catalytic reactors for steady-state and dynamic simulations are also described and analyzed. Aspects su...

Wiley-VCH; 2007. - 294 pages This is the first book to present both classical and quantum-chemical approaches to computational methods, incorporating the many new developments in this field from the last few years. Written especially for "non"-theoretical readers in a readily comprehensible and implemental style, it includes numerous practical examples of varying degrees of difficulty. Similarly, the use of mathematical equations is reduced to a...

Wilеy-Intеrscience, 1999, 555 pages Monte Carlo methods have become a widely used computational approach to many-dimensional problems in chemical physics. They provide techniques for quantum mechanical, classical mechanical, and statistical mechanical simulations of molecular processes and thermo-dynamics in chemistry, physics, and biology. No single previous volume has brought together the latest trends in Monte Carlo simulations. In sixteen d...

2nd ed. , 2007. - 620 p. Introduction to Computational Chemistry Frank Jensen Odense University, Denmark Computational chemistry is a rapidly emerging and developing area, combining theoretical models with computers to investigate a variety of chemical phenomena. Increasingly applied throughout chemistry, computational methods are becoming an integral part of modern chemical research. Introduction to Computational Chemistry provides a comprehensi...

Marcel Dekker, 2004, 602 pages, ISBN: 0824702476 The only comprehensive source to delineate the technical steps and efficacy of contemporary polymer simulation methods using a highly instructive, easy-to-grasp format, Simulation Methods for Polymers offers a logical sequence of polymer physics background, methods, calculations, and application guidelines—including coverage of recently developed techniques and algorithms for modeling and simula...

Taylor & Francis. 2005. 530 p. Some Theoretical Applicatrions of Organic Photochemistry: Excited State and Open Shell Examples Computational Investigation of Photochemical Reaction Mechanisms Spin-Orbit Coupling Photochemistry from First Principles and Direct Dynamics The Study of Nitrenes by Theoretical Methods Semiempirical MR-CI Calculations for Organic Photoreactions Natural Bond Orbital Analysis of Photochemical Excitation, With Illustr...

Springer, 2006, Pages: 367, ISBN: 3540255427 Molecular simulation is a widely used tool in biology, chemistry, physics and engineering. This book contains a collection of articles by leading researchers who are developing new methods for molecular modelling and simulation. Topics addressed here include: multiscale formulations for biomolecular modelling, such as quantum-classical methods and advanced solvation techniques; protein folding metho...

Wiley-AIChE, 2008. - 268 pages Learn to apply modeling and parameter estimation tools and strategies to chemicalprocesses using your personal computer This book introduces readers to powerful parameter estimation and computational methods for modeling complex chemical reactions and reaction processes. It presents useful mathematical models, numerical methods for solving them, and statistical methods for testing and discriminating candidate mod...

BH. 1999. 415 p. Introduction Fundamental concepts of dynamic simulation Thermodynamics and the conservation equations Steady-state incompressible flow Flow through ideal nozzles Steady-state compressible flow Control valve liquid flow Liquid flow through the installed control valve Control valve gas flow Gas flow through the installed control valve Accumulation of liquids and gases in process vessels Two-phase systems: boiling, condensing and di...

John Wiley & Sons, Inc. , 2001, 408 p. A practical, easily accessible guide for bench-top chemists, this book focuses on accurately applying computational chemistry techniques to everyday chemistry problems. Provides nonmathematical explanations of advanced topics in computational chemistry. Focuses on when and how to apply different computational techniques. Addresses computational chemistry connections to biochemical systems and polymers. P...