reviews in computational chemistry, vols. 6 and 7. edited by k. b. lipkowitz, d. b. boyd, vch, new...

2
Book Reviews 9lmtil!T,D takes place, competitively, in individual companies. Thus in 1991 a cooperative national program was undertaken on “Ultra-Fast and Ultra-Parallel Optoelectronics” in- volving up to 51 universities. The pro- gram was completed in 1994. The book of the same title describes the results of the research and provides a comprehen- sive review of these new frontiers of optoelectronics. The studies covered a broad range from fundamentals through multi-functional devices, transmission systems and highly-parallel optical com- puting, to multi-dimensional information and image processing. The range of top- ics covered in an exploratory venture of this kind is, of necessity, large but never- theless was integrated into a coherent whole. As may be expected, materials studies are of major importance and em- brace not only semiconductors, inorganic crystals, liquid crystals and quantum-well structures but also quantum wire and quantum box devices, organic crystals and polymers, organic light-emitting di- odes and even optical emission from bio- logical materials. There is an equally broad coverage of devices and the other topics. The book contains 576 pages of text so that each of the 57 articles is reasonably concise and most of them contain a sen- sible blend of theory and experiment, al- though some are purely theoretical. With such a variety of topics and authors it would be surprising if there were not some variation in quality and coherence but, in fact, the variation is surprisingly small and the editors, who are well- known authorities in the field, have done a splendid job. The writing throughout is clear and in excellent English, as might be expected from such a distinguished group of en- gineers and scientists. There are very few misprints and errors even in the lists of references. Thus the writing and editing are well-nigh flawless and the proofread- ing nearly so. Unhappily, in the only two of the eleven sections to have brief intro- ductions written for them the order of the following chapters has been changed, at a late stage of the production, and they are not in the order in which they are intro- duced. This, however, is a minor flaw in what is, otherwise, a valuable addition to the literature. This reviewer enjoyed his task and will continue to use the book as a useful refer- ence for some time to come. It can be recommended as reading for students, re- search workers and practitioners in the subject as well as those more generally interested in the next stages of informa- tion technology. W. Alec Gambling Department of Electronic Engineering City University of Hong Kong Tat Chee Avenue Kowloon (Hong Kong) Reviews in Computational Chemistry, Vob. 6 and 7. Edited by K. B. Lipkowitz, D. B. Boyd, VCH, New York 1995, Vol. 6: xix, 480 pp., hardcover, DM 175.00, ISBN 1-56081-667-8; Vol. 7: xxiv, 414 pp., hardcover, DM 176.00, ISBN 1- The Reviews in Computational Chem- istry series has established itself as the premier secondary source of information in the computational chemistry sector. Volumes 6 and 7 set this tradition forth with a series of well written articles on a variety of subjects of current interest. The first article in Volume 6, by Chris Cramer and Don Truhlar, provides an ex- cellent overview of continuum solvation models in both classical and quantum mechanical calculations. This review pro- vides not only useful theoretical back- ground to the different techniques avail- able but also information as to the availability of the method discussed. It is a very valuable reference for workers in this area and for users of continuum sol- vation methods. Similarly, the second article by Clark Landis et al. provides an up-to-date over- view of force fields for inorganic and or- ganometallic compounds. This is one of the most active and important areas of force field development and has been treated comprehensively and well by the authors. Vassilios Galatsatos’s article on poly- mer modeling is subtitled “An Introduc- tion”. As a layman in the area of polymer modeling, I found this chapter to be ad- mirably suited for this purpose, although I doubt that it would satisfy the expert. This should, however, not be taken as criticism. One of the strengths of the Re- views in Computational Chemistry series has always been to find the right level for the readership. I suspect that most readers will, like myself, be interested in what can be done for polymers, rather than in using the chapter as a specialist literature source. 56081-915-4. Chapter 4, by Martyn Guest et al., treats the methods and machines used in high performance chemistry computing. The article is of high quality and ex- tremely informative, but unfortunately somewhat out of date. This cannot be avoided in times when computer manu- facturers disappear faster than publishers can turn manuscripts into books. Similar- ly, Chapter 5, on publishing trends in molecular modeling software, shows its age, but nevertheless presents some inter- esting data and some useful propaganda for computational methods. The two ap- pendices (“Published Force Field Param- eters” and “Compendium of Software for Molecular Modeling”) are a mine of in- formation and almost worth the not in- considerable price of the book. I did note, however, that although our own program (VAMP) is mentioned twice in the ar- ticles, it did not make it into the second appendix ! Cornputcltiorlul Chemistry, Volume 7 opens with a fascinating preface on employment opportunities for computational chemists that should not be skipped like most forewords. Chap- ter 1 by Geoffrey Downs and Peter Wil- lett on similarity searching in chemical databases and Chapter 2 by Andrew Good and Jonathan Mason on 3D search- es in structure databases are important re- views of the state of the art in these two areas, which have become prominent re- cently because of the rise of combinator- ial chemistry. I found them most useful as sources of information as to what is needed and what other computational chemistry disciplines will be able to con- tribute to the combinatorial revolution. Jiali Gao’s chapter on mixed Q M N M methods of simulation begins with an overview of the published work before Adv. Maw. 1996, 8, No. 10 862 0 VCH Verlagsgesellschafr mbH, 0-69469 Weinheim, 1996 0935-9648/96/1010-0862 $10.00 + .25/0

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Page 1: Reviews in computational chemistry, vols. 6 and 7. Edited by K. B. Lipkowitz, D. B. Boyd, VCH, New York 1995, vol. 6: xix, 480 pp., hardcover, DM 175.00, ISBN 1-56081-667-8; vol. 7:

Book Reviews 9lmtil!T,D takes place, competitively, in individual companies.

Thus in 1991 a cooperative national program was undertaken on “Ultra-Fast and Ultra-Parallel Optoelectronics” in- volving up to 51 universities. The pro- gram was completed in 1994. The book of the same title describes the results of the research and provides a comprehen- sive review of these new frontiers of optoelectronics. The studies covered a broad range from fundamentals through multi-functional devices, transmission systems and highly-parallel optical com- puting, to multi-dimensional information and image processing. The range of top- ics covered in an exploratory venture of this kind is, of necessity, large but never- theless was integrated into a coherent whole. As may be expected, materials studies are of major importance and em- brace not only semiconductors, inorganic crystals, liquid crystals and quantum-well structures but also quantum wire and quantum box devices, organic crystals and polymers, organic light-emitting di- odes and even optical emission from bio- logical materials. There is an equally broad coverage of devices and the other topics.

The book contains 576 pages of text so that each of the 57 articles is reasonably concise and most of them contain a sen- sible blend of theory and experiment, al- though some are purely theoretical. With such a variety of topics and authors it would be surprising if there were not some variation in quality and coherence but, in fact, the variation is surprisingly small and the editors, who are well- known authorities in the field, have done a splendid job.

The writing throughout is clear and in excellent English, as might be expected from such a distinguished group of en- gineers and scientists. There are very few misprints and errors even in the lists of references. Thus the writing and editing are well-nigh flawless and the proofread- ing nearly so. Unhappily, in the only two of the eleven sections to have brief intro- ductions written for them the order of the following chapters has been changed, at a late stage of the production, and they are not in the order in which they are intro- duced. This, however, is a minor flaw in what is, otherwise, a valuable addition to the literature.

This reviewer enjoyed his task and will continue to use the book as a useful refer- ence for some time to come. It can be

recommended as reading for students, re- search workers and practitioners in the subject as well as those more generally interested in the next stages of informa- tion technology.

W. Alec Gambling Department of Electronic Engineering

City University of Hong Kong Tat Chee Avenue

Kowloon (Hong Kong)

Reviews in Computational Chemistry, Vob. 6 and 7. Edited by K. B. Lipkowitz, D. B. Boyd, VCH, New York 1995, Vol. 6: xix, 480 pp., hardcover, DM 175.00, ISBN 1-56081-667-8; Vol. 7: xxiv, 414 pp., hardcover, DM 176.00, ISBN 1-

The Reviews in Computational Chem- istry series has established itself as the premier secondary source of information in the computational chemistry sector. Volumes 6 and 7 set this tradition forth with a series of well written articles on a variety of subjects of current interest.

The first article in Volume 6, by Chris Cramer and Don Truhlar, provides an ex- cellent overview of continuum solvation models in both classical and quantum mechanical calculations. This review pro- vides not only useful theoretical back- ground to the different techniques avail- able but also information as to the availability of the method discussed. It is a very valuable reference for workers in this area and for users of continuum sol- vation methods.

Similarly, the second article by Clark Landis et al. provides an up-to-date over- view of force fields for inorganic and or- ganometallic compounds. This is one of the most active and important areas of force field development and has been treated comprehensively and well by the authors.

Vassilios Galatsatos’s article on poly- mer modeling is subtitled “An Introduc- tion”. As a layman in the area of polymer modeling, I found this chapter to be ad- mirably suited for this purpose, although I doubt that it would satisfy the expert. This should, however, not be taken as criticism. One of the strengths of the Re- views in Computational Chemistry series has always been to find the right level for the readership. I suspect that most readers will, like myself, be interested in what can be done for polymers, rather than in using the chapter as a specialist literature source.

5608 1-915-4.

Chapter 4, by Martyn Guest et al., treats the methods and machines used in high performance chemistry computing. The article is of high quality and ex- tremely informative, but unfortunately somewhat out of date. This cannot be avoided in times when computer manu- facturers disappear faster than publishers can turn manuscripts into books. Similar- ly, Chapter 5, on publishing trends in molecular modeling software, shows its age, but nevertheless presents some inter- esting data and some useful propaganda for computational methods. The two ap- pendices (“Published Force Field Param- eters” and “Compendium of Software for Molecular Modeling”) are a mine of in- formation and almost worth the not in- considerable price of the book. I did note, however, that although our own program (VAMP) is mentioned twice in the ar- ticles, it did not make it into the second appendix !

Cornputcltiorlul Chemistry,

Volume 7 opens with a fascinating preface on employment opportunities for computational chemists that should not be skipped like most forewords. Chap- ter 1 by Geoffrey Downs and Peter Wil- lett on similarity searching in chemical databases and Chapter 2 by Andrew Good and Jonathan Mason on 3D search- es in structure databases are important re- views of the state of the art in these two areas, which have become prominent re- cently because of the rise of combinator- ial chemistry. I found them most useful as sources of information as to what is needed and what other computational chemistry disciplines will be able to con- tribute to the combinatorial revolution.

Jiali Gao’s chapter on mixed Q M N M methods of simulation begins with an overview of the published work before

Adv. Maw. 1996, 8, No. 10 862 0 VCH Verlagsgesellschafr mbH, 0-69469 Weinheim, 1996 0935-9648/96/1010-0862 $10.00 + .25/0

Page 2: Reviews in computational chemistry, vols. 6 and 7. Edited by K. B. Lipkowitz, D. B. Boyd, VCH, New York 1995, vol. 6: xix, 480 pp., hardcover, DM 175.00, ISBN 1-56081-667-8; vol. 7:

ADVAN ED- Book Reviews

MArERFALS

moving on to a “Critical Evaluation of the Combined AMl/MM Model” (which is a little less critical than might be desir- able) and an overview of “Solvent Effects on Chemical Reactions”. This chapter is informative and good reading, but betrays the youth of the mixed Q M M M field and a certain lack of direction in current re- search.

The two following chapters, by Barto- lotti and Flurchick and by St-Amant, pro- vide an introduction to, and a description of bioorganic applications of, density functional theory. I found the first more informative than the second, but both are excellent sources of information.

The final chapter on vibrational circu- lar dichroism by Danya Yang and Arvi Rauk will become a standard reference for those who need it, but is necessarily of less general interest than the rest of this volume. As always, Volume 7 closes with the “Compendium of Software for Molecular Modeling”, which this time does mention VAMP briefly!

In summary, these two volumes are in- dispensable for the computational chem- ist. They are stronger than Volume 5 and suggest that the series is going from strength to strength. In fact, they are so useful that the new Wiley/VCH entity should consider paperback versions or at least a lower price for the series in order to put it on every graduate student’s desk.

Tim Clark Computer-Chemie-Centrum

Institut fur Organische Chemie Friedrich- Alexander-Universitat

Erlangen-Nurnberg Nagelsbachstrasse 25

D-91052 Erlangen (Germany)

Polymer Microscopy, 2nd edition. By L. C. Sawyer, D. T. Grubb, Chapman & Hall, London 1996, xii, 397 pp., hardcover,

This book provides a practical guide to polymer microscopy and is aimed at both the scientist working in an industrial lab- oratory and the research student who is looking for the best method of obtaining information about the morphology of a polymer sample. The chapters on poly- mer applications present typical problems arising in the investigation of plastics and resins which are processed into a wide range of fabricated forms such as fibers, films, membranes, filters, adhesives, emulsions, coatings, and elastomers, as well as liquid crystalline films and fibers.

f85.00, ISBN 0-412-60490-6.

The description of the relevant sample preparations includes polishing, micro- tomy, staining, etching, and replication, as well as the production of conductive coatings required for both scanning and scanning transmission microscopies, scanning probe methods, and light mi- croscopical observations.

While it is adequate to choose a purely qualitative approach for the above- mentioned chapters, the treatment of imaging theory and the fundamentals of microscopy could be greatly improved by a more quantitative description. Most scientists are capable of understanding Fourier transforms, Patterson functions, convolutions, and contrast transfer func- tions when properly introduced to the subject and these concepts are crucial for an understanding of any microscopical method. This knowledge is a prerequisite for the correct interpretation of electron diffraction patterns as well as images. Furthermore, some theoretical back- ground is necessary in order to be able to choose the best method of solving any specific problem.

The major developments pertaining to new instrumental developments and some applications to polymer research are de- scribed. These include confocal and near field microscopies, scanning tunneling microscopy, scanning force microscopy, and new developments in low voltage scanning microscopies and high resolu- tion electron microscopy. There is a very short description of new developments in electron crystallography. This chapter should certainly be handled more exten- sively in the next edition in view of its importance. For a more fundamental understanding of the physical principles involved in any of these methods, the reader will have to refer to the special- ized literature.

Ingrid G. Voigt-Martin Institut fur Physikalische Chemie

Johannes Gutenberg-Universitat Jakob-Welder-Weg 1 1

D-55128 Mainz (Germany)

Polymer Physics. By Ulf W. Gedde, Chap- man & Hall, London 1995, x, 298 pp., softcover, E69.00, ISBN 0-412-62640-3. This book is the result of Ulf W. Ged-

de’s teaching experience at the Royal In- stitute of Technology, Stockholm, and its purpose is to present the fundamental as- pects of polymer physics for undergrad- uate and graduate students. It is arranged

in 12 chapters, each of which has essenti- ally the same structure: an introduction, the actual subject, a summary of the main topics of the chapter, and finally a catalog of questions (and answers) for readers to test themselves and a list of relevant ref- erences.

In the first chapter, fundamental con- cepts and definitions are presented as an introduction to polymer science, includ- ing some basic polymer chemistry and a short history of polymers.

The next eight chapters deal with dif- ferent phenomena and states of polymers. Chain conformation in polymers is dealt with in the second chapter with a detailed description of models for the calculation of characteristic chain dimensions and a brief summary of experimental tech- niques used for their determination. The rubber elastic state is considered in the next chapter with a detailed discussion of entropy-driven elastic deformations in terms of the affine network and the phan- tom network model. The chapter ends with a theoretical treatment of rubber swelling and problems arising at large strain. In Chapter 4 all polymer solution related phenomena are discussed: regular solutions, limited miscibility, Flory-Hug- gins theory, solubility parameters, and equation of state theories are presented in detail. Miscibility and polymer blends characterizing methods are critically as- sessed. The glassy state of polymers is addressed in Chapter 5 with the emphasis on glass transition theories and a discus- sion of models describing their mechani- cal behavior. In the chapter entitled “The Molten State” fundamental concepts in rheology are presented and the various models describing flexible chain poly- mers in the bulk are discussed. Consider- able attention is paid to basic concepts, and the structure and characterization of liquid-crystalline polymers. The crystal- line state is addressed next with a focus on polymer-specific properties such as chain-folding, superstructures, relaxation processes, degree of crystallization, and methods of assessing them. The funda- mentals of nucleation, the equilibrium melting transition in the bulk and solu- tion, and a detailed discourse on polymer crystallization theories are presented un- der the heading “Crystallization Kinet- ics’’. The series of phenomena-related chapters closes in Chapter 9 with the def- inition of polymer chain orientation, its theoretical treatment, and a survey of ex- perimental techniques to assess chain ori-

Adv. Mater. 1996, 8, No. I0 0 VCH Verlagsgesellschaji mbH, 0-69469 Weinheim, 1996 0935-9648/96/1010-0863 $10.00+.25/0 863