Chemoinformatics: Advanced Control and Computational Techniques

ISBN-13: 9781926895239 / Angielski / Twarda / 2012 / 214 str.

Hossein G. Gilani; Katia G. Samper; Reza Khodaparast Haghi

Opis

This new book provides an important understanding of the main computational techniques used for processing chemical and biological structural data. The theoretical background to a number of techniques is introduced. General data analysis techniques and examination of the application techniques in the industry are presented, along with current practices and current research. The book also provides practical experience of commercially available systems and includes small-scale chemoinformatics-related projects. The book offers scope for academics, researchers, and engineering professionals. Chapters range from new methods to novel applications of existing methods and help provide an understanding of the material and/or structural behaviour of new and advanced systems. Included are innovative chapters on the growth of educational, scientific, and industrial research activities among chemical engineers and provides the latest coverage of chemical databases and the development of new computational methods and efficient algorithms for chemical software and chemical engineering.

Spis treści

A Thermodynamic Model for Vapor-Liquid Equilibrium Data for the Two Binary Systems. Practical Hints on Measurement of Densities and Excess Molar Volumes. A Mathematical Model to Control the Liquid-Liquid Equilibrium Data. Computer Calculations for Multicomponent Vapor-Liquid and Liquid-Liquid Equilibria. Densities And Refractive Indices of the Binary Systems. Potential Applications of Artificial Neural Networks to Thermodynamics. A Note on Application of Non-Random Two-Liquid (Nrtl) Model. Some Practical Hints on Application of Uniquac Solution Model. Control of Liquid Membrane Separation Process. Development of Artificial Neural Network (Ann) Model for Estimation of Vapor Liquid Equilibrium (Vle) Data. Some Aspects of a Fluid Phase Equilibria and Unifac Model. Molecular Thermodynamics Process Control In Fluid-Phase Equilibria. Estimation of Liquid-Liquid Equilibrium Using Artificial Neural Networks. Optimization of Process Control of Water + Propanoic Acid+ 1-octanol System. Practical Hints on Optimization of Uniquac Interaction Parameters. A Mathematical Approach to Control the Water Content of Sour Gas. Modeling And Control of Thermodynamic Properties by Artificial Neural Networks (ANNs). A Study on Liquid-liquid Equilibria Using Hysys & Uniquac Models. Optimization and Control of Laboratory Production of Ethanol.