Описание: Everyday use in chemical production operations requires a complex bundle of basic knowledge for calculating various operating parameters and variables. This includes the application of mass and heat balances, the ideal gas law, the mass action law and electrochemistry. In addition, there are calculations for the pumping of liquids and for scale enlargement. The present work covers this subject area in a clear manner in the form of exercises. The author knows from many years of practical experience that such calculations are often not isolated problems, but complex issues in which various subject areas are coupled together. This fact is taken into account in this exercise book. It presents in a short and concise form the everyday challenges of calculations in a chemical plant and offers ways of solving them. Special basic operations are not treated, and reference is made to special works that treat such topics in detail. This exercise book offers the possibility of deepening the knowledge of solving the calculations that occur daily in a chemical production plant.
Автор: Taku Onishi Название: Quantum Computational Chemistry ISBN: 9811355282 ISBN-13(EAN): 9789811355288 Издательство: Springer Рейтинг: Цена: 22359.00 р. Наличие на складе: Поставка под заказ.
Описание:
This book is for both theoretical and experimental chemists to begin quantum molecular orbital calculations for functional materials. First, the theoretical background including the molecular orbital calculation method and modelling are explained. This is followed by an explanation of how to do modelling and calculation and to interpret calculated molecular orbitals, with many research examples in the field of batteries, catalysts, organic molecules and biomolecules. Finally, future trends in computational chemistry are introduced.
Описание: Abstract: The results of the calculations of extremely accurate wave functions for the ground state of two helium atoms, including energies obtained from these wave functions, are presented herein. These energies provide a variational upper bound to the Born-Oppenheimer potential curve for this system. The necessary expectation values were calculated by biased Monte Carlo techniques at seven internuclear distances. The energy obtained from the trial wave function at the potential minimum is -11.6149685 0.0000030 Ry giving a well depth of -7.10 0.30 x 10 -5 Ry at the nuclear separation distance of 5.6 Bohr radii (a"). It is estimated that this energy is above the energy of the exact wave function by no more than 1.8 x 10 -6 Ry. The extremely small Monte Carlo standard deviation (a) of 3.0 x 10 Ry was made possible through a combination of the three factors: 1. Evaluation of the integrands for many (over 10 ) Monte Carlo points. For the seven internuclear distances this took a total of about 50 hours of CPU time on an Amdahl 47 0/V6. 2. Monte Carlo methods (which allowed for analytic removal of all singularities) for finding good weight function. 3. The extremely accurate wave functions reported herein. These wave functions, in fact, were found by minimizing, rather than the energy (), the standard deviation in this energy (a) which is zero for a perfect wave function. This enabled us to optimize the set of values for the 2 9 variational parameters by using very few Monte Carlo points and, therefore, made this step financially feasible. Monte Carlo evaluation of the integrals allows total freedom to choose a natural and concise expansion for the wave functions. The wave functions used combine Schwartz's 189-term Hylleraas-type atomic wave function with molecular terms containing dipole-dipole, dipole-quadrupole, and further terms in the expansion of the interatomic potential energy. The Born-Oppenheimer potential curve found in this work is in rough agreement with the experimental results of Burgmans, Farrar, and Lee (BFL) . The greatest departure is at the nuclear separation distance of 5.6 ab, where the potential found is 1.3a below the BFL result of -6.70 Ry. Therefore the upper bound found herein should be considered to be in agreement with the BFL potential curve with just a hint that the exact curve is deeper than the BFL curve. Dissertation Discovery Company and University of Florida are dedicated to making scholarly works more discoverable and accessible throughout the world. This dissertation, "Monte Carlo Calculation of the Born-Oppenheimer Potential Between Two Helium Atoms" by Rex Everett Lowther, was obtained from University of Florida and is being sold with permission from the author. A digital copy of this work may also be found in the university's institutional repository, IR@UF. The content of this dissertation has not been altered in any way. We have altered the formatting in order to facilitate the ease of printing and reading of the dissertation.
Автор: Henning Bockhorn; Dieter Mewes; W. Peukert; Hans-J Название: Micro and Macro Mixing ISBN: 3642262104 ISBN-13(EAN): 9783642262104 Издательство: Springer Рейтинг: Цена: 26120.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: This book contains new modelling approaches for mixing, an important field for many industrial and design applications. The book aims to improve the prediction of efficiencies and selectivities of chemical reactions in macroscopic scale.
Автор: Gerald Segal Название: Semiempirical Methods of Electronic Structure Calculation ISBN: 1468425587 ISBN-13(EAN): 9781468425581 Издательство: Springer Рейтинг: Цена: 13060.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: The fundamental problem, from a basic computational point of view, is that large molecules require large numbers of basis functions, whether Slater- type orbitals or Gaussian functions suitably contracted, to provide even a modestly accurate description of the molecular electronic environment.
Автор: Matthieu Lesnoff; Renaud Lancelot; Charles-Henri M Название: Calculation of Demographic Parameters in Tropical Livestock Herds ISBN: 9402403523 ISBN-13(EAN): 9789402403527 Издательство: Springer Рейтинг: Цена: 15672.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: Having indicators to assess the effect of zootechnical, sanitary, economic or political intervention or the impact of environmental risks makes it possible to draw up strategies for improving domestic animal populations.
Автор: Gerald Segal Название: Semiempirical Methods of Electronic Structure Calculation ISBN: 1468425617 ISBN-13(EAN): 9781468425611 Издательство: Springer Рейтинг: Цена: 6986.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: The fundamental problem, from a basic computational point of view, is that large molecules require large numbers of basis functions, whether Slater- type orbitals or Gaussian functions suitably contracted, to provide even a modestly accurate description of the molecular electronic environment.
Автор: Ashrafizadeh Название: Mass and Energy Balances ISBN: 3319722891 ISBN-13(EAN): 9783319722894 Издательство: Springer Рейтинг: Цена: 7965.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: This textbook introduces students to mass and energy balances and focuses on basic principles for calculation, design, and optimization as they are applied in industrial processes and equipment.
Автор: Seyed Ali Ashrafizadeh; Zhongchao Tan Название: Mass and Energy Balances ISBN: 3319891669 ISBN-13(EAN): 9783319891668 Издательство: Springer Рейтинг: Цена: 6986.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: This textbook introduces students to mass and energy balances and focuses on basic principles for calculation, design, and optimization as they are applied in industrial processes and equipment. While written primarily for undergraduate programs in chemical, energy, mechanical, and environmental engineering, the book can also be used as a reference by technical staff and design engineers interested who are in, and/or need to have basic knowledge of process engineering calculation. Concepts and techniques presented in this volume are highly relevant within many industrial sectors including manufacturing, oil/gas, green and sustainable energy, and power plant design. Drawing on 15 years of teaching experiences, and with a clear understanding of students' interests, the authors have adopted a very accessible writing style that includes many examples and additional citations to research resources from the literature, referenced at the ends of chapters.
Описание: This book provides an extensive overview of the principles and methods of sample size calculation and recalculation in clinical trials. Blinded sample size recalculation procedures for internal pilot study designs are considered, as well as methods for sample size reassessment in adaptive designs that use unblinded data from interim analyses.
Introduction.- Growth mechanism of silicon nanowires.- Stability of silicon nanostructures.- Novel electronic properties of silicon nanostructures.- Summary and remarks.
