Industrial Applications Of Molecular Simulations

Author: Marc Meunier
Publisher: CRC Press
ISBN: 1439861021
Size: 55.58 MB
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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 future, the question remains as to how these methods can be further integrated into the R&D value chain, bridging the gap from engineering to manufacturing. Using successful case studies as a framework, Industrial Applications of Molecular Simulations demonstrates the capability of molecular modeling to tackle problems of industrial relevance. This book presents a wide range of various modeling techniques, including methods based on quantum or classical mechanics, molecular dynamics, Monte Carlo simulations, etc. It also explores a wide range of materials, from soft materials such as polymeric blends widely used in the chemical industry to hard or inorganic materials such as glasses and alumina. Features Demonstrates how modeling can solve everyday problems for scientists in industry Provides a broad overview of theoretical approaches Presents a wide range of applications in areas such as materials research, catalysis, pharmaceutical development and electronics Emphasizes the relationship between theory and experiments

Charge Dynamics In Organic Semiconductors

Author: Pascal Kordt
Publisher: Walter de Gruyter GmbH & Co KG
ISBN: 3110473631
Size: 74.93 MB
Format: PDF, ePub, Mobi
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In the field of organic semiconductors researchers and manufacturers are faced with a wide range of potential molecules. This work presents concepts for simulation-based predictions of material characteristics starting from chemical stuctures. The focus lies on charge transport – be it in microscopic models of amorphous morphologies, lattice models or large-scale device models. An extensive introductory review, which also includes experimental techniques, makes this work interesting for a broad readership. Contents: Organic Semiconductor Devices Experimental Techniques Charge Dynamics at Dierent Scales Computational Methods Energetics and Dispersive Transport Correlated Energetic Landscapes Microscopic, Stochastic and Device Simulations Parametrization of Lattice Models Drift–Diusion with Microscopic Link

Systems And Synthetic Biology

Author: Vikram Singh
Publisher: Springer
ISBN: 9401795142
Size: 70.88 MB
Format: PDF, Kindle
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This textbook has been conceptualized to provide a detailed description of the various aspects of Systems and Synthetic Biology, keeping the requirements of M.Sc. and Ph.D. students in mind. Also, it is hoped that this book will mentor young scientists who are willing to contribute to this area but do not know from where to begin. The book has been divided into two sections. The first section will deal with systems biology – in terms of the foundational understanding, highlighting issues in biological complexity, methods of analysis and various aspects of modelling. The second section deals with the engineering concepts, design strategies of the biological systems ranging from simple DNA/RNA fragments, switches and oscillators, molecular pathways to a complete synthetic cell will be described. Finally, the book will offer expert opinions in legal, safety, security and social issues to present a well-balanced information both for students and scientists.

Proceedings Of The 2011 2nd International Congress On Computer Applications And Computational Science

Author: Ford Lumban Gaol
Publisher: Springer Science & Business Media
ISBN: 364228308X
Size: 29.49 MB
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The latest inventions in computer technology influence most of human daily activities. In the near future, there is tendency that all of aspect of human life will be dependent on computer applications. In manufacturing, robotics and automation have become vital for high quality products. In education, the model of teaching and learning is focusing more on electronic media than traditional ones. Issues related to energy savings and environment is becoming critical. Computational Science should enhance the quality of human life, not only solve their problems. Computational Science should help humans to make wise decisions by presenting choices and their possible consequences. Computational Science should help us make sense of observations, understand natural language, plan and reason with extensive background knowledge. Intelligence with wisdom is perhaps an ultimate goal for human-oriented science. This book is a compilation of some recent research findings in computer application and computational science. This book provides state-of-the-art accounts in Computer Control and Robotics, Computers in Education and Learning Technologies, Computer Networks and Data Communications, Data Mining and Data Engineering, Energy and Power Systems, Intelligent Systems and Autonomous Agents, Internet and Web Systems, Scientific Computing and Modeling, Signal, Image and Multimedia Processing, and Software Engineering.

Perfectly Matched Multiscale Simulations

Author: Xiaohu Liu
Publisher:
ISBN:
Size: 54.14 MB
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In this dissertation, the Perfectly Matched Multiscale Simulations (PMMS), a method of discrete-to-continuum multiscale scale computation is studied, revised and extended. In particular, the role of the Perfectly Matched Layer (PML) in PMMS is carefully studied. We show that instead of following the PML theory of continuum, the PML equations of motion in PMMS can be derived by stretching the inter-atomic equilibrium distance. As a result, the displacement solution in the PML region has the desired spatial damping property. It is also shown that the dispersion relationship in the PML region is different from the one in the original lattice. And a reflection coefficient is computed. We also incorporate the local Quasicontinuum (QC) theory with the cohesive Finite Element (FE) method to form a cohesive QC scheme which can deal with arbitrary discontinuities. This idea is built into the PMMS method to simulate a moving screw dislocation. The second part of the dissertation is to extend PMMS to finite temperature. A multiscale thermodynamics is proposed based on the idea of distributed coarse scale thermostats. Each coarse scale node is viewed as a thermostat and has part of atoms associated with it. The atomic motion at the fine scale level is governed by the Nose-Hoover dynamics. At the coarse scale, the expression of a coarse-grained Helmholtz free energy is derived and coupled thermo-mechanical equations are formulated based on it. With the proposed framework, the finite-temperature PMMS method is capable of simulating problems with drastic temperature change. Several numerical examples are computed to validate the method.

Modeling And Simulation Of New Materials

Author: Pedro L. Garrido
Publisher: Amer Inst of Physics
ISBN: 9780735406247
Size: 58.76 MB
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This volume originated at the 10th Granada Seminar (a series of small topical conferences whose pedagogical effort is especially aimed at young researchers), held at the University of Granada, Spain, September 15-19, 2008, and contains the main lectures and a selection of contributed papers in that conference. This is the tenth of a series of Granada Lectures previously published by: World Scientific (Singapore 1993), Springer Verlag (Berlin 1995 and 1997) Lecture Notes in Physics volumes 448 and 493, Elsevier (Amsterdam 1999) Computer Physics Communications vols. 121 and 122, and the American Institute of Physics Conference Proceedings Series, volumes 574, 661, 779 and 887. These books and the successive editions of the Seminar since 1990 are described in detail at http://ergodic.ugr.es/cp/. An effort has been made by authors and editors to offer pedagogical notes in the present book. In particular, each topic is comprehensively described and, eventually, some practical exercises are proposed. We try to mold the Granada Lectures into a series of books that help introduce the beginner to novel advances in statistical physics and to the creative use of computers in scientific research, as well as to serve as a work of reference for teachers, students and researchers.