The field of quantum and molecular simulations has experienced strong growth since the time of the early software packages. A recent study, showed a large increase in the number of people publishing papers based on ab initio methods from about 3,000 in 1991 to roughly 20,000 in 2009, with particularly strong growth in East Asia. Looking to the futu
Chemistry and chemical engineering have changed significantly in the last decade. They have broadened their scopeâ€"into biology, nanotechnology, materials science, computation, and advanced methods of process systems engineering and controlâ€"so much that the programs in most chemistry and chemical engineering departments now barely resemble the classical notion of chemistry. Beyond the Molecular Frontier brings together research, discovery, and invention across the entire spectrum of the chemical sciencesâ€"from fundamental, molecular-level chemistry to large-scale chemical processing technology. This reflects the way the field has evolved, the synergy at universities between research and education in chemistry and chemical engineering, and the way chemists and chemical engineers work together in industry. The astonishing developments in science and engineering during the 20th century have made it possible to dream of new goals that might previously have been considered unthinkable. This book identifies the key opportunities and challenges for the chemical sciences, from basic research to societal needs and from terrorism defense to environmental protection, and it looks at the ways in which chemists and chemical engineers can work together to contribute to an improved future.
Multiscale Modeling for Process Safety Applications is a new reference demonstrating the implementation of multiscale modeling techniques on process safety applications. It is a valuable resource for readers interested in theoretical simulations and/or computer simulations of hazardous scenarios. As multi-scale modeling is a computational technique for solving problems involving multiple scales, such as how a flammable vapor cloud might behave if ignited, this book provides information on the fundamental topics of toxic, fire, and air explosion modeling, as well as modeling jet and pool fires using computational fluid dynamics. The book goes on to cover nanomaterial toxicity, QPSR analysis on relation of chemical structure to flash point, molecular structure and burning velocity, first principle studies of reactive chemicals, water and air reactive chemicals, and dust explosions. Chemical and process safety professionals, as well as faculty and graduate researchers, will benefit from the detailed coverage provided in this book. - Provides the only comprehensive source addressing the use of multiscale modeling in the context of process safety - Bridges multiscale modeling with process safety, enabling the reader to understand mapping between problem detail and effective usage of resources - Presents an overall picture of addressing safety problems in all levels of modeling and the latest approaches to each in the field - Features worked out examples, case studies, and a question bank to aid understanding and involvement for the reader
Advanced Modelling and Simulation in the Chemical and Biochemical Process Industry explores modelling and simulation of chemical and biochemical processes at the industrial scale using a variety of approaches. Particular attention is devoted to simulations in different scales, which help achieve a wide-spectrum and more efficient analysis of several problems, ranging from the design of novel materials to the optimization of industrial processes as a function of the operating conditions. This book not only covers optimization with experimental data but also offers readers a thorough understanding and analysis of different parameters of a whole process stream. Covers a wide range of advanced modelling and simulation of chemical technologies: ab initio, atomistic molecular dynamics (MD), Lattice-Boltzmann (LB), dissipative particle dynamics (DPD), computational fluid dynamics (CFD), and finite element (FEM) Addresses issues associated with process control in different phases of the chemical industry Features modelling approaches that allow the design of novel processes/materials in a faster and more reliable way This book will be of interest to researchers and advanced readers in chemical, biochemical, environmental, and materials engineering and industrial chemistry.
This highly informative and carefully presented book comprises select proceedings of Foundation for Molecular Modelling and Simulation (FOMMS 2018). The contents are written by invited speakers centered on the theme Innovation for Complex Systems. It showcases new developments and applications of computational quantum chemistry, statistical mechanics, molecular simulation and theory, and continuum and engineering process simulation. This volume will serve as a useful reference to researchers, academicians and practitioners alike.
The gap between introductory level textbooks and highly specialized monographs is filled by this modern textbook. It provides in one comprehensive volume the in-depth theoretical background for molecular modeling and detailed descriptions of the applications in chemistry and related fields like drug design, molecular sciences, biomedical, polymer and materials engineering. Special chapters on basic mathematics and the use of respective software tools are included. Numerous numerical examples, exercises and explanatory illustrations as well as a web site with application tools (http://www.amrita.edu/cen/ccmm) support the students and lecturers.
This volume collects together the presentations at the Eighth International Conference on Foundations of Computer-Aided Process Design, FOCAPD-2014, an event that brings together researchers, educators, and practitioners to identify new challenges and opportunities for process and product design. The chemical industry is currently entering a new phase of rapid evolution. The availability of low-cost feedstocks from natural gas is causing renewed investment in basic chemicals in the OECD, while societal pressures for sustainability and energy security continue to be key drivers in technology development and product selection. This dynamic environment creates opportunities to launch new products and processes and to demonstrate new methodologies for innovation, synthesis and design. FOCAPD-2014 fosters constructive interaction among thought leaders from academia, industry, and government and provides a showcase for the latest research in product and process design. - Focuses exclusively on the fundamentals and applications of computer-aided design for the process industries. - Provides a fully archival and indexed record of the FOCAPD14 conference - Aligns the FOCAPD series with the ESCAPE and PSE series
Looks at challenges for the future, including the broader challenge of extending design to include creating new value for a company, and a discussion of how emerging technologies, particularly increased computer speeds, may impact future design.
A comprehensive and example oriented text for the study of chemical process design and simulation Chemical Process Design and Simulation is an accessible guide that offers information on the most important principles of chemical engineering design and includes illustrative examples of their application that uses simulation software. A comprehensive and practical resource, the text uses both Aspen Plus and Aspen Hysys simulation software. The author describes the basic methodologies for computer aided design and offers a description of the basic steps of process simulation in Aspen Plus and Aspen Hysys. The text reviews the design and simulation of individual simple unit operations that includes a mathematical model of each unit operation such as reactors, separators, and heat exchangers. The author also explores the design of new plants and simulation of existing plants where conventional chemicals and material mixtures with measurable compositions are used. In addition, to aid in comprehension, solutions to examples of real problems are included. The final section covers plant design and simulation of processes using nonconventional components. This important resource: Includes information on the application of both the Aspen Plus and Aspen Hysys software that enables a comparison of the two software systems Combines the basic theoretical principles of chemical process and design with real-world examples Covers both processes with conventional organic chemicals and processes with more complex materials such as solids, oil blends, polymers and electrolytes Presents examples that are solved using a new version of Aspen software, ASPEN One 9 Written for students and academics in the field of process design, Chemical Process Design and Simulation is a practical and accessible guide to the chemical process design and simulation using proven software.
