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1. computer simulation of liquid 不用介绍了吧^_^ ------------------------------------------------------------------------------------------------------ 文件名:M.P.Allen---computer simulation of liquid.pdf 附带程序：computer simulation of liquid.zip --------------------------------------------------------------------------------------------------------- 因为有网友反应爱存 网盘（isload.com.cn）速度已经不令人满意了，本人上传时也发现确实如此，因此3月9号开始的书籍会上传到新申请的空间里（即http://www.fs2you.com/zh-cn/），之前的14本也会重新上传（爱存里已经上传的不会删除），并且直接给出下载地址，这个网盘里的文件账户健康指标:到100就会自动删除，请大家踊跃下载，保持活跃度。万一链接失效请及时PM我以便重新上传更新链接。另外4月15号统计，本帖已经有超过2800次的访问量了，同时文件账户健康指标到200了 希望大家踊跃下载啊不然就自动删除了；而本帖的回帖只有寥寥十几，希望大家各取所需的同时也顶一次，呵呵，增加信心！ -------------------------------------------------------------------------------------------------------- —————————————————————————————————————— computer simulation of liquid.zip 新链接：http://www.fs2you.com/files/69a170a6-eddf-11dc-93a7-0014221b798a/ M.P.Allen---computer simulation of liquid.pdf 新链接： http://www.fs2you.com/files/ab527619-ede1-11dc-a33a-0014221f3995/ —————————————————————————————————————— 想不到fs2you也挂的这么快 锋芒太露啊 有时间我会重新上传 大家推荐一下快速稳定的网盘 [ Last edited by lei0736 on 2008-9-5 at 10:05 ] |
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2. The Art of Molecular Dynamics Simulation 文件名:D C Rapaport---The Art of Molecular Dynamics Simulation.pdf 新链接：http://www.fs2you.com/zh-cn/file ... -80a5-0014221f4662/ 【作者】Dennis C Rapaport 【出版者】Cambridge University Press 【出版日期】1995 【价格】￡29.95 【ISBN】0521599423 【主要内容】 This book describes the extremely powerful technique of molecular dynamics simulation, which involves solving the classical many-body problem in contexts relevant to the study of matter at the atomic level. The method allows the prediction of the static and dynamic properties of substances directly from the underlying interactions between the molecules. Because there is no alternative approach capable of handling such a broad range of problems at the required level of detail, molecular dynamics methods have proved themselves indispensable in both pure and applied research. This volume will be of value to advanced students and researchers in physics, chemistry, polymer science and materials science in universities and industrial laboratories. Contents Preface 1 Introduction 2 Basic MD approach soft-disk fluid, methodology, programming, equilibration, sample results. 3 Simulating simple systems equations of motion, potential functions, interaction computations, integration methods, initial state, efficiency, trajectory sensitivity. 4 Equilibrium properties of simple fluids thermodynamics, structure, Voronoi polyhedra, clusters. 5 Dynamical properties of simple fluids transport coefficients, space-time correlation functions. 6 Alternative ensembles feedback and constraint methods for constant temperature and pressure. 7 Nonequilibrium dynamics homogeneous and inhomogeneous systems, sheared flow, heat transport. 8 Rigid molecules dynamics, molecular construction, water, properties, hydrogen bonds. 9 Flexible molecules polymer chains, properties. 10 Geometrically constrained molecules solving the constraint problem, internal forces, alkane chains, properties. 11 Other interactions long-range forces, three-body potentials, dipole fluid, liquid silicon. 12 Step potentials computational scheme, events, results, generalizations. 13 Time-dependent phenomena open systems, thermal convection, obstructed flow. 14 Algorithms for supercomputers MD algorithms for distributed- and vector-processing computers. 15 The future Appendices data management, organizing extensive computations, utility functions, list of variables. Bibliography Indices function index, subject index. [ Last edited by lei0736 on 2008-3-9 at 22:12 ] |
2楼2008-03-05 21:23:36
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3. Introduction to Modeling and Simulation讲义 文件名： MIT spring2006---Introduction to Modeling and Simulation.pdf 有兄弟发的类似的 见以下帖子： http://www.muchong.com/bbs/viewthread.php?tid=725838&pid=6295878&page=1#pid6295878 我这个是2006年的 貌似最新最全的吧 主讲有Prof. S. Yip等牛人 新链接：http://www.fs2you.com/files/56bc149c-ede3-11dc-ac3c-0014221b798a/ [ Last edited by lei0736 on 2008-3-9 at 22:16 ] |
3楼2008-03-05 21:29:32
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4. Understanding Molecular Simulation From Algorithms to Applications 文件名： D.Frenkel---Understanding Molecular Simulation From Algorithms to Applications.rar 包含中文两本，及配套练习，程序 ISBN: 0122673700 Title: Understanding Molecular Simulation: From Algorithms to Applications 1996-08 Author: Daan Frenkel, Berend Smit Publisher: Academic Press Publication Date: 1996-08 Number Of Pages: 443 Average Amazon Rating: 4.5 Summary: Computer simulation techniques have become almost essential in the study of the macro-molecular phenomena and phase behavior on the molecular level. As these techniques become increasingly important, it is necessaryto realize that they are useful tools, but are not the goals of research. With this important distinction in mind, Understanding Molecular Simulation describes simulation techniques along with the physics behind the phenomena that these techniques simulate. Each chapter is comprised of three components: the general theoretical basis, an outline of the necessary computer code, and a few applications which illustrate the use of the technique demonstrated. The chapters also include examples of the typical practical problems that could be solved using each technique. Key Features * Gives a unified presentation of computational tools used to study molecular systems in the equilibrium state * Describes simulation techniques and physics behind the phenomena simulated * Emphasizes important topics of phase behavior and computer simulation of macro-molecular (polymer-type) substances * Includes references to the authors home page where additional information from the authors can be found 有虫子发过 http://muchong.com/html/200608/297413.html ，呵呵，为了方便大家我集中再发一遍 中文版： http://www.fs2you.com/files/b6416c40-ede4-11dc-9086-0014221b798a/ 英文版： http://www.fs2you.com/files/8677f10a-ede4-11dc-8636-0014221f3995/ 附带程序和练习： http://www.fs2you.com/files/77651678-ede4-11dc-aa17-00142218fc6e/ http://www.fs2you.com/files/e2f7989c-ede4-11dc-92b9-0014221f4662/ [ Last edited by lei0736 on 2008-3-9 at 22:28 ] |
4楼2008-03-05 21:41:41
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5. Statistical Mechanics - Algorithms and Computations 文件名： Statistical Mechanics - Algorithms and Computations, Krauth, Oxford 2006.pdf 主要讲MC算法，浅显 Description This book discusses the computational approach in modern statistical physics in a clear and accessible way and demonstrates its close relation to other approaches in theoretical physics. Individual chapters focus on subjects as diverse as the hard sphere liquid, classical spin models, single quantum particles and Bose-Einstein condensation. Contained within the chapters are in-depth discussions of algorithms, ranging from basic enumeration methods to modern Monte Carlo techniques. The emphasis is on orientation, with discussion of implementation details kept to a minimum. Illustrations, tables and concise printed algorithms convey key information, making the material very accessible. The book is completely self-contained and graphs and tables can readily be reproduced, requiring minimal computer code. Most sections begin at an elementary level and lead on to the rich and difficult problems of contemporary computational and statistical physics. The book will be of interest to a wide range of students, teachers and researchers in physics and the neighbouring sciences. An accompanying CD allows incorporation of the book's content (illustrations, tables, schematic programs) into the reader's own presentations. Reviews "This book is the best one I have reviewed all year."-- Physical Sciences Educational Reviews ---------------------------------------------------------------------------------------------------- 新链接 http://www.fs2you.com/files/8eabfdae-ede5-11dc-8b4e-0014221f3995/ [ Last edited by lei0736 on 2008-3-9 at 22:32 ] |
5楼2008-03-05 21:47:35
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6. A practical guide to computer simulations 文件名： A. K. Hartmann---A practical guide to computer simulations.pdf Here practical aspects of conducting research via computer simulations are discussed. The following issues are addressed: software engineering, object-oriented software development, programming style, macros, make files, scripts, libraries, random numbers, testing, debugging, data plotting, curve fitting, finite-size scaling, information retrieval, and preparing presentations. 好像也有虫子发过了^_^ ---------------------------------------------------------------------------------------------------- 新链接： http://www.fs2you.com/files/200fa80f-ee61-11dc-a33f-0014221f4662/ [ Last edited by lei0736 on 2008-3-10 at 13:18 ] |
6楼2008-03-05 22:02:50
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7. Molecular Modelling Principles and Applications 文件名： A.R.Leach---Molecular Modelling Principles and Applications.pdf This book provides a detailed description of the techniques employed in molecular modelling and computational chemistry. The first part of the book covers the two major methods used to describe the interactions within a system (quantum mechanics and molecular mechanics). The second part then deals with techniques that use such energy models, including energy minimisation, molecular dynamics, Monte Carlo simulations and conformational analysis. The author also discusses the use of more advanced modelling techniques such as the calculation of free energies and the simulation of chemical reactions. In addition he considers aspects of both chemoinformatics and bioinformatics and techniques that can be used to design new molecules with specific properties. Many of the topics are treated in considerable depth but the reader is assumed to have but a basic knowledge of the relevant physical and chemical principles. Most of the theoretical sections are accompanied by simple calculations together with examples drawn from the literature. The book is well illustrated and a colour plate section highlights the impact of computer molecular graphics. The book will prove a valuable text for postgraduate students and professionals and many sections will be useful to final-year undergraduates taking courses in molecular modelling or computational chemistry. 700多页 够长够详细 刚才搜帖子发现有虫子传过 http://www.muchong.com/bbs/viewthread.php?tid=724990&fpage=1 我这个是PDF版本 -------------------------------------------------------------------------------------------------- 新链接： http://www.fs2you.com/files/96a887c2-ee61-11dc-a3d2-0014221f4662/ [ Last edited by lei0736 on 2008-3-11 at 20:33 ] |
7楼2008-03-05 22:05:56
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8. An Introduction to Computer Simulation 文件名： An Introduction to Computer Simulation.pdf主要讲MC, 有限元， Computer simulation is increasingly used in physics and engineering to predict the probable outcome of experiments and to aid in their interpretation. The methods of simulation are based on a range of numerical techniques for treating ordinary and partial differential equations. Since much of physics can be broken down into a relatively small set of fundamental equations, there is a set of very general methods which can be widely applied. This text aims to give an introduction to those methods suitable for readers at an undergraduate level and those meeting the subject for the first time at postgraduate level. The methods are illustrated with simple programs and problems. The book covers a range of material not available in a simple form in a single text elsewhere. Table of Contents List of programs available 1 Models and simulation 1 2 Finite-difference methods 33 3 Simulation with particles 87 4 The Monte Carlo method 129 5 The wave equation 156 6 The finite-element method 179 7 Computational fluid dynamics 211 App. 1 The elements of matrix algebra 259 App. 2 A simple conjugate gradient method 265 App. 3 The virial theorem 268 App. 4 The condition for collisionless PIC 270 App. 5 The coefficients of a half-sine-wave Fourier series 273 App. 6 Numerical quadrature 274 App. 7 Calculation of the four-element solution to (6.11) 284 Problems - solutions and comments 287 References 307 Index 309 一年以前有虫子发过 http://muchong.com/html/200701/400629.html ---------------------------------------------------------------------------------------------------- 新链接： http://www.fs2you.com/files/4919940a-ee62-11dc-8ba7-0014221f4662/ [ Last edited by lei0736 on 2008-3-10 at 13:27 ] |
8楼2008-03-05 22:11:43
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9. MIT 2005 Atomistic Computer Modeling of Materials 文件名：Atomistic Computer Modeling of Materials .pdf 同样是MIT的课件 简介：This course uses the theory and application of atomistic computer simulations to model, understand, and predict the properties of real materials. Specific topics include: energy models from classical potentials to first-principles approaches; density functional theory and the total-energy pseudopotential method; errors and accuracy of quantitative predictions: thermodynamic ensembles, Monte Carlo sampling and molecular dynamics simulations; free energy and phase transitions; fluctuations and transport properties; and coarse-graining approaches and mesoscale models. The course employs case studies from industrial applications of advanced materials to nanotechnology. Several laboratories will give students direct experience with simulations of classical force fields, electronic-structure approaches, molecular dynamics, and Monte Carlo ---------------------------------------------------------------------------------------------------- 新链接： http://www.fs2you.com/files/5b9ccaf8-ee63-11dc-a0d3-00142218fc6e/ [ Last edited by lei0736 on 2008-3-10 at 13:33 ] |
9楼2008-03-05 22:17:30
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10. Molecular hydrodynamics 文件名： Boon, Yip. Molecular hydrodynamics (Dover, 1991)(T)(ISBN 0486669491)(429s)_PT_.djvu Molecular Hydrodynamics Title: Molecular Hydrodynamics Author: Jean Pierre Boon Sidney Yip Publisher: Dover Publications Publication Date: 1992-01-14 Number Of Pages: 432 This graduate-level introduction to the theory and applications of time correlation functions and the molecular theory of fluid dynamics provides experimentalists with the theoretical tools useful for analysis of experimental results, and theoreticians a comprehensive source of illustrations of theories most relevant in practical applications. The book reviews the concepts, basic tools and basic approximations of molecular hydrodynamics, then explores self-diffusion, space-dependent diffusion, 大名鼎鼎的 S. Yip -------------------------------------------------------------------------------------------------- 新链接： http://www.fs2you.com/files/cdf931e1-ee63-11dc-8322-0014221f3995/ [ Last edited by lei0736 on 2008-3-10 at 13:35 ] |
10楼2008-03-05 22:22:01
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11. Computational chemistry-A Practical Guide for Applying Techniques to RealWorld Problems 文件名： Computational chemistry-A Practical Guide for Applying Techniques to RealWorld Problems(wiley2001).pdf Young, David C. \"Computational Chemistry: A Practical Guide for Applying Techniques to Real-World Problems\" ISBN: 0471333689 | John Wiley & Sons, 2001 | pdf | 370 pgs | 1.50 Mb A practical, easily accessible guide for bench-top chemists, this book focuses on accurately applying computational chemistry techniques to everyday chemistry problems. Provides nonmathematical explanations of advanced topics in computational chemistry. 这本相信很多人已经有了^_^ ------------------------------------------------------------------------------------------------------- 新链接： http://www.fs2you.com/files/fffa7763-ee63-11dc-9c52-00142218fc6e/ [ Last edited by lei0736 on 2008-3-10 at 13:40 ] |
11楼2008-03-05 22:24:12
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12. Computational Materials Chemistry_Methods and Applications 文件名： Computational Materials Chemistry_Methods and Applications_1402017677.pdf Computational Materials Chemistry: Methods and Applications ISBN: 1402017677 Title: Computational Materials Chemistry: Methods and Applications Author: L.A. Curtiss (Editor), M.S. Gordon (Editor) Publisher: Springer Publication Date: 2004-05-26 Number Of Pages: 380 ---------------------------------------------------------------------------------------------------- 新链接： http://www.fs2you.com/files/8e73a0a3-ee64-11dc-84e1-00142218fc6e/ [ Last edited by lei0736 on 2008-3-10 at 13:43 ] |
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13. Computational Nanomechanics of Materials 文件名：Computational Nanomechanics of Materials.pdf Handbook of Theoretical and Computational Nanotechnology的一部分 可以独立成章 -------------------------------------------------------------------------------------------------- 新链接： http://www.fs2you.com/files/9a61e8ae-ee65-11dc-bff3-0014221f3995/ [ Last edited by lei0736 on 2008-3-10 at 13:48 ] |
18楼2008-03-07 21:02:04
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14. Computational Simulation of Materials 文件名：computational simulation of materials-notes for lectures given at UCSB.pdf This report presents information from a lecture given on the computational simulation of materials. The purpose is to introduce modern computerized simulation methods for materials properties and response. --------------------------------------------------------------------------------------------------------- 新链接： http://www.fs2you.com/files/f61111c7-ee65-11dc-9b8f-0014221b798a/ [ Last edited by lei0736 on 2008-3-10 at 13:52 ] |
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15. Computer Modeling in Inorganic Crystallography By C.R.A. Catlow -------------------------------------------------------------------------------- Publisher: Academic Press Number Of Pages: 340 Publication Date: 1997-02-17 ISBN-10 / ASIN: 012164135X ISBN-13 / EAN: 9780121641351 Binding: Hardcover -------------------------------------------------------------------------------- Book Description: Computer simulation techniques are now having a major impact on almost all areas of the physical and biological sciences. This book concentrates on the application of these methods to inorganic materials, including topical and industrially relevant systems including zeolites and high Tc superconductors. The central theme of the book is the use of modern simulation techniques as a structural tool in solid state science. Computer Modelling in Inorganic Crystallography describes the current range of techniques used in modeling crystal structures, and strong emphasis is given to the use of modeling in predicting new crystal structures and refining partially known structures. It also reviews new opportunities being opened up by electronic structure calculation and explains the ways in which these techniques are illuminating our knowledge of bonding in solids. Key Features * Includes a thorough review of the technical basis of relevant contemporary methodologies including minimization, Monte-Carlo, molecular dynamics, simulated annealing methods, and electronic structure methods * Highlights applicati** to amorphous and crystalline solids * Surveys simulati** of surface and defect properties of solids * Discusses applicati** to molecular and inorganic solids 链接： http://www.fs2you.com/files/609e8154-ef26-11dc-bd6a-0014221b798a/ |
29楼2008-03-11 12:49:55
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16. Computer Modelling of Microporous Materials B. Smit的大作 By: C.R.A. Catlow(Editor) R.A. van Santen(Editor) B. Smit(Editor) ISBN: 0121641376 Publisher: Academic Press - 2004-06-11 Hardcover | 298 Pages | List Price: $153.00 (USD) Microporous materials, including both zeolites and aluminophosphates are amongst the most fascinating classes of materials, with wide ranging important applications in catalysis, gas separation and ion exchange. The breadth of the field has, moreover, been extended in the last ten years by the discovery of the versatile and exciting ranges of mesoporous materials. Computational methods have a long and successful history of application in solid state and materials science, where they are indeed established tools in modelling structural and dynamic properties of the bulk and surfaces of solids; and where they are playing an increasingly important role in understanding reactivity. Their application to zeolite science developed strongly in the 1980's, with the initial successes in modelling structure and sorption, and with emerging capability in quantum mechanical methods. The field was reviewed over ten years, since then there have been major developments in techniques and of course the power of the available hardware, which have promoted a whole range of new applications to real complex problems in the science of microporous materials. This book aims to summarise and illustrate the current capabilities of atomistic computer modelling methods in this growing field. Audience Chemical engineers, geologists, theoretical chemists, physical chemists, material scientists, in academia and industry. Contents 1.Static Lattice Modelling and Structure Prediction of Micro- and Meso-Porous Materials 2.Adsorption Phenomena in Microporous Materials 3.Dynamics of Sorbed Molecules in Zeolites 4.Monte Carlo Simulations of Diffusion and Reactions in Zeolites 5.Plane Wave Pseudopotential Modelling Studies of Zeolites 6.Reaction Mechanisms in Solid Acid Catalysts 7.Structure and Reactivity of Metal Ion Species in High Silica Zeolites 8.Template Host Interaction and Template Design 9.The Interplay of Experiment and Simulation in Zeolite Science 链接： http://www.fs2you.com/files/eeb3cf30-ef26-11dc-807c-0014221b798a/ |
30楼2008-03-11 12:53:39
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17. Computer Simulation of Materials at Atomic Level Review "A compilation of 34 papers from the workshops First-Principles, Tight-Binding, and Empirical Methods for Materials Simulation and Massively Parallel and Superscalar Applications in Computational Materials Science." (SciTech Book News, Vol. 25, No. 4, December 2001) Book Description Combining theory and applications, this book deals with the modelling of materials properties and phenomena at atomic level. The first part provides an overview of the state of the art of computational solid state physics. Emphasis is given on the understanding of approximations and their consequences regarding the accuracy of the results. This part of the book also deals as a guide to find the best method for a given purpose. The second part offers a potpourri of interesting topical applications, showing what can be achieved by computational modelling. Here the possibilities and the limits of the methods are stressed. 链接： http://www.fs2you.com/files/689468f0-ef27-11dc-adb8-0014221b798a/ |
31楼2008-03-11 12:57:33
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18. Computer Simulations of Dislocations (Oxford Series on Materials Modelling) 讲述了位错的原子模拟方法（蒙特卡罗、分子动力学）和连续体模拟方法（位错动力学） by Vasily Bulatov, Wei Cai Book Description This book presents a broad collection of models and computational methods - from atomistic to continuum - applied to crystal dislocations. Its purpose is to help students and researchers in computational materials sciences to acquire practical knowledge of relevant simulation methods. Because their behavior spans multiple length and time scales, crystal dislocations present a common ground for an in-depth discussion of a variety of computational approaches, including their relative strengths, weaknesses and inter-connections. The details of the covered methods are presented in the form of "numerical recipes" and illustrated by case studies. A suite of simulation codes and data files is made available on the book's website to help the reader "to learn-by-doing" through solving the exercise problems offered in the book. Hardcover: 304 pages Publisher: Oxford University Press, USA (December 11, 2006) Language: English ISBN-10: 0198526148 ISBN-13: 978-0198526148 链接： http://www.fs2you.com/files/9fcfd168-ef27-11dc-8825-00142218fc6e/ |
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19. D.P.Landou- K.Bind---A Guide to Monte Carlo Simulations in Statistical Physics, 2nd Edition A Guide to Monte Carlo Simulations in Statistical Physics, Second Edition Cambridge University Press | 2005 | 448 pages | ISBN-10: 0521842387 | 3.70 MB | PDF This new and updated edition deals with all aspects of Monte Carlo simulation of complex physical systems encountered in condensed-matter physics, statistical mechanics, and related fields. After briefly recalling essential background in statistical mechanics and probability theory, it gives a succinct overview of simple sampling methods. The concepts behind the simulation algorithms are explained comprehensively, as are the techniques for efficient evaluation of system configurations generated by simulation. It contains many applications, examples, and exercises to help the reader and provides many new references to more specialized literature. This edition includes a brief overview of other methods of computer simulation and an outlook for the use of Monte Carlo simulations in disciplines beyond physics. This is an excellent guide for graduate students and researchers who use computer simulations in their research. It can be used as a textbook for graduate courses on computer simulations in physics and related disciplines. 相信 D.P.Landou 和K.Binder 这两个人的名字对做MC的来说不陌生吧 下载链接： http://www.fs2you.com/files/6b7a3a97-f1a1-11dc-b70e-0014221b798a/ |
34楼2008-03-14 16:37:38
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20. D.Raabe---Computational Materials Science Modeling and simulation play an ever increasing role in the development and optimization of materials. Computational Materials Science presents the most important approaches in this new interdisciplinary field of materials science and engineering. The reader will learn to assess which numerical method is appropriate for performing simulations at the various microstructural levels and how they can be coupled. This book addresses graduate students and professionals in materials science and engineering as well as materials-oriented physicists and mechanical engineers. 有中译本的 计算材料学 入门级别的书 链接： http://www.fs2you.com/files/57e7188f-f1a2-11dc-8c1a-0014221b798a/ |
35楼2008-03-14 16:42:52
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21. Delerue & Lannoo, Nanostructures - Theory and Modelling Publisher: Springer Number Of Pages: 304 Publication Date: 2004-03-31 Sales Rank: 1058649 ISBN / ASIN: 3540206949 EAN: 9783540206941 Binding: Hardcover Manufacturer: Springer Studio: Springer Progress in nanoscience is becoming increasingly dependent on simulation and modelling. This is due to a combination of three factors: the reduced size of nano-objects, the increasing power of computers, and the development of new theoretical methods. This book represents the first attempt to provide the theoretical background needed by physicists, engineers and students to simulate nanodevices, semiconductor quantum dots and molecular devices. It presents in a unified way the theoretical concepts, the more recent semi-empirical and ab-initio methods, and their application to experiments. The topics include quantum confinement, dielectric and optical properties, non-radiative processes, defects and impurities, and quantum transport. This guidebook not only provides newcomers with an accessible overview (requiring only basic knowledge of quantum mechanics and solid-state physics) but also provides active researchers with practical simulation tools 链接： http://www.fs2you.com/files/2ce78835-f1a3-11dc-b0bb-0014221b798a/ |
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22. Furio Ercolessi---A molecular dynamics primer http://www.ud.infn.it/%7Eercolessi/md/md/也提供下载 比较详细，值得一看 被很多大学的模拟课程作为推荐参考书 链接： http://www.fs2you.com/files/c020813a-f616-11dc-b3c2-0014221f3995/ |
41楼2008-03-20 08:54:44
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23.Principles Of Nanotechnology Molecular-Based Study Of Condensed Matter In Small Systems Publisher: World Scientific Publishing Company This invaluable book provides a pointed introduction to the fascinating subject of bottom-up nanotechnology with emphasis on the molecular-based study of condensed matter in small systems. Nanotechnology has its roots in the landmark lecture delivered by the famous Nobel Laureate physicist, Richard Feynman, on 29 December 1959 entitled "There's Plenty of Room at the Bottom." By the mid-1980s, it had gained real momentum with the invention of scanning probe microscopes. Today, nanotechnology promises to have a revolutionary impact on the way things are designed and manufactured in the future. Principles of Nanotechnology is self-contained and unified in presentation. It may be used as a textbook by graduate students and even ambitious undergraduates in engineering, and the biological and physical sciences who already have some familiarity with quantum and statistical mechanics. It is also suitable for experts in related fields who require an overview of the fundamental topics in nanotechnology. The explanations in the book are detailed enough to capture the interest of the curious reader, and complete enough to provide the necessary background material needed to go further into the subject and explore the research literature. Due to the interdisciplinary nature of nanotechnology, a comprehensive glossary is included detailing abbreviations, chemical formulae, concepts, definitions, equations and theories 简介 ······ 纳米技术最先由诺贝尔物理学奖获得者、著名的物理学家理查德·费曼在1959年12月29日的一次报告中提出来的。20世纪80年代，扫描探针显微镜发明之后，纳米技术开始快速发展，现在它已成为物品设计和制作中最活跃的前沿应用领域。本书就是作者根据自己37年的研究工作，在给伊利诺依（Illinois）大学的工程、生物和物理类研究生和读过量子力学、统计力学的高年级大学生讲课的讲稿基础上撰写而成的。全书强调在凝聚态物质的分子研究基础上，重点介绍微系统的有趣课题。全书共分11章，分别讲述原子、分子纳米技术的进展;纳米系统中分子间的作用力和势函数;纳米系统的热力学和统计力学;纳米系统的Monto Carlo模拟法;纳米系统的动力学模拟法;纳米系统的计算机模拟和最优化;纳米系统的相变;原子分子的定位安装;分子自组装;动力学组合化学;分子组装的鸟笼结构等。全书提供了丰富的进一步研究的参考文献。 本书除了可用作相关专业的研究生教材和本科生选修课教材之外，还可作为有关专家了解纳米系统学科概貌的参考读物。本书的细致解释，一定会引起读者的广泛关注。考虑到纳米技术是一门跨学科的交叉学科，本书还附上术语解释，包括了缩略语、化学方程式、概念定义、方程和理论等方面，这将为不同学科的读者提供阅读的方便。 作者简介 ······ 曼索里，G.Ali Mansoori，美国Illinois大学生物工程和化学工程系教授、博士。 作者致力于将统计力学和热力学应用于化学工程和生物工程之中，研究范围涉及重油利用、沥青质特征、天然气净化、超临界流体的提取、生物技术和环境污染等。作者已经取得了以下成果:确立了可用于工程设计计算的新的分子溶液理论、多组份混合物的相平衡理论，并将上述两理论用于聚合物溶体、石油贮存流体、煤液化流体以及生物学流体之中;得到由极化分子或亲水性分子组成的反对称混合物的统计力学混合规则;提出了超临界流体萃取和反缩聚的可能技术手段，并将这些技术手段用于天然气的生产和加工过程之中;得出生物学分离的相平衡理论以及在从生物学流体富集生物大分子（蛋白质）过程中的应用;从石油原油中提取沥青质的沉淀和分离技术及其在石油生产和加工过程中的应用等。作者采用了色谱法、界面张力计、沸点升高测定法以及微组分集结、胶体化、微胶粒、聚合等实验方法和统计力学理论，建立了上述的技术设施。 《纳米技术原理》一书是作者近年来对微系统进行分子研究和在凝聚态物理教学工作的基础上编写而成的。 链接 http://www.fs2you.com/files/430fd4c2-f619-11dc-8848-0014221f3995/ |
42楼2008-03-20 09:04:13
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24. Dynamics of Molecule Surface Interaction Title: Dynamics of Molecule Surface Interaction 1999-12 Author: Gert Due Billing Publisher: Wiley-Interscience Publication Date: 1999-12-20 Number Of Pages: 235 Book Description Chemical reactions at surfaces do not follow the same reaction dynamics as atoms in the gas phase. The changes from "ideal" interactions depend on the electronic structure and the spatial and geometric shape of the surface. The dynamics of chemical reactions at surfaces have all the complexity of gas-phase molecules reaction dynamics, plus those associated with the additional phenomena due to the presence of a solid surface. Book Info A chemist's point of view of the dynamics of molecule surface interactions, requiring some understanding of the properties and physics of solids. Contains the most important research results in this area, taking a microscopic molecular dynamics point of view rather than a macroscopic kinetic point of view. A graduate level textbook. DLC: Gas-solid interfaces. 链接： http://www.fs2you.com/files/d516df30-f619-11dc-aae0-0014221f3995/ |
43楼2008-03-20 09:06:52
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25. H. S. Park---Nano Mechanics and Materials Wing Kam Liu / Eduard G. Karpov / Harold S. Park, Nano Mechanics and Materials: Theory, Multiscale Methods and Applications Wiley | ISBN 0470018518 | 2006-03-13 | PDF | 5 Mb | 334 pages Book Description: Nanotechnology is a progressive research and development topic with large amounts of venture capital and government funding being invested worldwide. Nano mechanics, in particular, is the study and characterization of the mechanical behaviour of individual atoms, systems and structures in response to various types of forces and loading conditions. This text, written by respected researchers in the field, informs researchers and practitioners about the fundamental concepts in nano mechanics and materials, focusing on their modelling via multiple scale methods and techniques. The book systematically covers the theory behind multi-particle and nanoscale systems, introduces multiple scale methods, and finally looks at contemporary applications in nano-structured and bio-inspired materials. H. S. Park曾跟着 S.YIP 做两年博后，也是模拟方面的后起之秀，另一作者可是大牛 本坛很久之前也有发布 http://muchong.com/html/200702/407303.html 应该已经失效了 链接 http://www.fs2you.com/files/11f26cc7-f61a-11dc-84f4-00142218fc6e/ |
44楼2008-03-20 09:13:59
45楼2008-03-20 19:49:35
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47楼2008-03-20 20:49:07
lei0736(金币+0,VIP+0):呵呵，首先我不是前辈，模拟也是偏材料的，跟应用化学中的模拟差别比较大。所以只能根据我熟悉的情况来说说，计算机熟悉LINUX,UNIX操作即可；数学也不用钻太深，量化知识和一定的热统基础是必要的，运用的MD,MC,或者其他方法跟热力学和统计学的渊源很深，如果是自己编程的话对原理方面要求就相对高点；如果用软件就要多积累经验，多看手册，上坛子学学技巧，总之就是需要花时间跟精力
| 首先特别感谢前辈！想问一下前辈搞模拟计算对知识结构有什么要求？比如说：数学要学到什么程度（我现在只学了高数，线代）计算机方面要掌握什么知识？顺便说一下我是学应用化学的，对分子计算方面挺感兴趣。希望前辈给引引路，不胜感激！！！ |
48楼2008-03-21 17:13:58
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fox-fox39楼
2008-03-17 00:47
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