Molecular Modeling and Theory in Chemical Engineering

Molecular Modeling and Theory in Chemical Engineering

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In recent years chemical engineers have become increasingly involved in the design and synthesis of new materials and products as well as the development of biological processes and biomaterials. Such applications often demand that product properties be controlled with precision. Molecular modeling, simulating chemical and molecular structures or processes by computer, aids scientists in this endeavor. Volume 28 of Advances in Chemical Engineering presents discussions of theoretical and computational methods as well as their applications to specific technologies.For all systems, each Monte Carlo step consists of 50% chain growth or shrinking moves and 50% local moves ... Depending on the conditions, 18 to 20 replicas are used to calculate phase diagrams. ... canonical ensemble; (2) dasha€“dota€“ dotted line, grand canonical ensemble; (3) dashed line, multidimensional parallel anbsp;...

Title:Molecular Modeling and Theory in Chemical Engineering
Author:James Wei, Morton M. Denn, John H. Seinfeld, Arup Chakraborty, Jackie Ying, Nicholas Peppas, George Stephanopoulos
Publisher:Academic Press - 2001-12-18


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