From andrew@vulcan.anu.edu.au Thu Feb 4 01:56:52 1993 Date: Wed, 3 Feb 93 15:56:52 +1000 From: Andrew Slater Message-Id: <9302030556.AA29183@vulcan.anu.edu.au> To: chemistry@ccl.net Subject: query on molecular dynamics I am about to embark on a project on molecular dynamics. We are interested in simulating a large number of water molecules with a number of ions, surrounded by an electric field. I am interested in algorithms for solving these types of problems and models for the particles involved, and was given your address by someone who thought I might be able to query you on these sorts of ideas. Thanks, Andrew Slater Andrew.Slater@vulcan.anu.edu.au From WILLSD@CONRAD.APPSTATE.EDU Wed Feb 3 03:45:31 1993 Date: 03 Feb 1993 08:45:31 -0500 (EST) From: WILLSD@CONRAD.APPSTATE.EDU Subject: Anion Structure Summary To: CHEMISTRY@ccl.net Message-Id: <01GUA1WLSH0Y8ZEJQ4@conrad.appstate.edu> I got a number of very helpful responses to my question regarding the structures of anions. Some were cautions regarding the quality of the basis set used for scf methods, some were comments on more or less sucessful post-scf methods, and some were references to experimental measures of gas phase ion structures. Many thanks to all who helped me with this. I am sure that I have been pointed in the right direction, now that I know of the work of Saykalley, Woods, and Lineberger. Steve Williams, chemistry, asu, boone, nc willsd@stat.appstate.edu My original posting and edited replies follow: Dear Netters I have a fundamental question regarding calculations of structures. It applies specificially to the use of MO methods (esp GAUSSIAN), but applies in principle to any method that can give structures. How is the structure calculated for an ion to be interpreted? For example, suppose that a minimum energy tetrahedral structure for tetrafluoroborate (BF4-) gives BF distances that are say, 0.05 A longer than the distances known from Xray crystallography. Is it possible to determine if this discrepancy is due to some type of defect in the method used to find the structure, or if it is due to comparing a gas phase calculation to a crystal structure (ie neglect of clearly strong interactions in the solid between anions and cations, versus defects in the basis set, etc.) Another way of asking this question is: Does anyone out there know of ANY experimental measurement of the structure of an ion (esp. an anion) in the gas phase? Clearly, there are severe experimental problems with such measurements, but they may have been done perhaps flame emission spectroscopy, or some sort of elctron capture / electron diffraction method. I would appreciate hearing of any insight you might have on this, and I will summarize the responses to the list. ************************************************************************* Kirk Peterson replies: Steve, In response to your question, over the past 10-15 years or so there have been great advances in this area using microwave and infrared laser spectroscopy. To this point the structures of several cations have been determined by high resolution microwave spectroscopy, i.e., HCO+, HOC+, SiF+, PO+, HNN+, etc. Two of the major groups working on this subject have been Claude Woods at Wisconsin (microwave) and Rich Saykally at Berkeley (diode laser infrared). The determination of anion structures have been more difficult due to the difficulties of forming these species in gas discharges in enough abundance for a direct absorption experiment. However, Saykally's group has had several successes in the IR region, e.g., NCS-, C2H-, N3-, NCO-. Photoelectron spectroscopy has also had alot of successes in this area, especially Lineberger's group at Boulder, e.g., SF-, ClO-, etc. In regards to your first question, namely how one can interprete ab initio structures of ions, this question is always relavent to the calculation of neutrals as well. The only way to know how good your calculation is really doing is to calibrate it against species which are well known experimentally. This is what I have done in the past to predict the high resolution spectra of small molecular ions (cations and anions). ************************************************************************* Andy Scheiner had this reply: Steve, Concerning the issue of the reliability of SCF calculations for predicting equilibrium anion geometries, take a look at a paper by Tim Lee and Fritz Schaefer, J. Chem. Phys. 83, 1784 (1985) for a thorough study of basis set effects on the properties of small anions (OH-, CN-, C2H-, NH2-, and CH3-). One thing found in that study is that the selection of polarization orbital exponents and the inclusion of diffuse s,p basis functions can have significant effects on the molecular geometries. However, differences of 0.05 A appear to be well beyond the variations in bond distances one would expect due to basis set deficiencies (at least within the Hartree-Fock approximation). Concerning the issue of experimental gas phase anion geometries, I would check with Prof. Rich Saykally at U.C. Berkeley for the latest info. I know of a somewhat old paper by Kawaguchi and Hirota, J. Chem. Phys. 84 2953 (1986) describing rotational constants but no direct geometric data. and this one also: Steve, I also just found a copy of a poster presentation of Tim Lee's where he reports the effects of electron correlation on some small molecular anions (and hydrogen-bonded anion complexes). I would guess that this work is in the literature, however, I don't have a reference. As one would expect, electron correlation tends to increase the equilibrium bond distances (relative to Hartree-Fock results by 0.02 - 0.03 A). He does give an experimental bond distance for OH- of 0.9643 A (I would guess that this is from Saykally's lab but I don't know for certain) which is in excellent agreement with his best theoretical distance of 0.9624 A (a CCSD [coupled cluster wavefunction including one- and two-electron terms in the many-body cluster expansion] optimized geometry with a TZ2P + diffuse s,p basis set). ******************************************************************* Chris Paulse had this important caution to add: Check the work of Takeshi Oka, Richard Saykally and Claude Woods for the structure of anions determined by gas phase spectroscopic means. Remember that the structure you get from an ab initio calculation will be r_e. It is difficult to get anything more than r_0 from spectroscopic measurements. ********************************************************************** Jan Hrusak added this caution about scf structures: the handling of anions at the standard ab initio level is extremely difficult. The results are very sensitive to the basis set and method of the inclusion of the correlation energy. In my opinion the minimal basis giving reasonable results is 6-31++G**, however larger polarized basis sets with d- and f- functions are needed to obtain more accurate answers about thermochemistry of anions. ************************************************************************* Karl (IRIKURA?) had this nice set of references: Yes, there is spectroscopic/structural work on gas phase ions, mostly cations. For anions, there is mostly photoelectron spectroscopy (see the work of W. C. Lineberger, Dan Neumark). For cations, there is photoelectron spectroscopy of the corresponding radicals (e.g., J. L. Beauchamp), vibrational spectroscopy (e.g., velocity modulation spectroscopy: R. Saykally; T. Oka), rovibrational diode spectroscopy (e.g., E. Hirota), photodissociation spectroscopy (e.g., T. Oka), and Rydberg spectroscopy (e.g., E. R. Grant; J. W. Hudgens). There's also vibrational spectroscopy of ions (both cations and anions) frozen in inert gases (e.g., M. Jacox; L. Andrews). I've certainly missed lots of names and techniques, but you can find plenty of references starting here. There's a recent review of the higher-resolution stuff in Ann. Rev. Phys. Chem. by E. Hirota (1991?) that may get you started. Unfortunately, I don't recall seeing anything on BF4-. Karl ************************************************************************* Kurt Hillig had this useful reminder about another source of literature in this area. I don't recall off hand just what ions have had their structures solved in the gas phase - I suspect mostly if not entirely cations, which may not help you much - but many of these have been done by microwave spectroscopy. Look up papers by R. Claude Woods or Richard Saykally as a starting point. (Sorry, I don't have references - I've been out of the spectroscopy business too long.) Also check the astrophysics literature, as lots of ions have been seen in interstellar space by radio astronomers, and in many cases their measurements are better than what can be done in the lab. Hope this helps. If you need better references let me know and I'll see if I can dig some up. From NEELY@AUDUCVAX.bitnet Wed Feb 3 04:00:00 1993 Message-Id: <199302031600.AA01079@oscsunb.ccl.net> Date: Wed, 3 Feb 93 10:00 CST From: Subject: how to specify orbital occupations? To: chemistry@ccl.net I'm trying to model triplet atomic oxygen reactions. When the second species is also an open-shell system, I can see all sorts of problems... To be specific, consider reaction with OCN radical. The overall system is a doublet, but there are 3 1/2-filled or- bitals. The usual computational packages would populate the sys- tem in such a way that the O would end up being a singlet. Can someone recommend a way around this? I'm open as to the package used to do this. Thanks! Irene Newhouse From MOSES@CMCHEM.CHEM.CMU.EDU Wed Feb 3 06:42:49 1993 Date: Wed, 3 Feb 1993 11:42:49 EST From: MOSES@CMCHEM.CHEM.CMU.EDU (D.J. Moses / 412-621-2050) Message-Id: <930203114249.202000b0@CMCHEM.CHEM.CMU.EDU> Subject: RE: GAUSSIAN 90 doc To: chemistry@ccl.net >> How can I see the Gaussian 90 documentation. >> >> Is it on line somewhere? Can I get a copy (email or paper)? >> Thanks in advance >> Marc Gingold >> >> All pertinent Gaussian documentation can be obtained directly from Gaussian, Inc. by calling 412/621-2050 (voice) or 412/621-3563 (fax). We remind users that Gaussian also maintains an electronic mailing list in addition to its regular mailing list. Both mailing lists help us keep users updated on new versions of Gaussian, improvements and enhancements to the Gaussian program, related documentation, and upcoming Gaussian workshops and user meetings. We invite any interested parties to subscribe to either or both lists. If you would like to subscribe to the electronic list, please send your e-mail address to info@gaussian.com. If you would like to subscribe to our regular mailing list (to receive our newsletter, Gaussian NEWS), please include your full mailing address along with your electronic mail address in the e-mail message or call us at one of the numbers given above. We also welcome any comments or suggestions you might have. Sincerely, David J. Moses --------------------------------------------------------------------- This notice is sent without warranty of any kind, expressed or implied. Gaussian is a trademark of Gaussian, Inc. From u5949@sn2011.plk.af.mil Wed Feb 3 03:46:20 1993 From: ANDREW D. FANT Message-Id: <9302031746.AA52415@sn2011.plk.af.mil> Subject: Computational Chem and Nanotechnologies To: chemistry@ccl.net Date: Wed, 3 Feb 93 10:46:20 MST Greetings: In the light of the recent, renewed interest in nanotechnology (machines and devices built on a molecular scale), I have a question that I thought might attract some discussion and interest on this list. While I have seen increased coverage of research in the experimental aspects of this field, I have not noticed any apparent interest in the use of theoretical/computational chemistry as an adjunct to research. It would seem that computational chemistry would yield several techniques that would be well suited as "CADD" for the people designing molecular devices. Is anyone on the list interested or aware of any applications such as this? If so, post or write. Thanks in Advance Andy +----------------------------------------------------------------------------+ Andrew D. Fant Computational Chemistry Systems Analyst TAI/UTS PLSC-Kirtland AFB fant@moe.plk.af.mil (505)266-1957 Humiston's Law: When you are surrounded by alligators, it is hard to remember your original intention was to drain the swamp. From QINGSONG@MINMET.lan.mcgill.ca Wed Feb 3 13:38:56 1993 Message-Id: <9302031808.AA27488@kona.cc.mcgill.ca> To: chemistry@ccl.net From: QINGSONG@minmet.lan.mcgill.ca Date: 3 Feb 93 13:04:57 Subject: Software for calculating zeta potential and equilibrium conc. Hi, everyone, I posted a message about this subject yesterday. I find some papers in which some programs were mentioned. 1. MINEQL writen by J.Westall, J. Zachary and F. Morel in M.I.T. 2. SOLGASWATER 3. MINIQUAD 4. MINIPOT I want to know if some one in this list happens to know the programs above and where I can get these programs. I have traced papers but finally got a dead end. But I am still doing that in several way to find original programs. Any answer or information will be highly appreciated. +~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~**~*~*~**~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*+ | QINGSONG ZHANG ,'|_____, / ---, | | | ^^^^^^^^^^^^^^ /| | | | -/--- __/_ | | | Dept. of Min. and Metal. Eng. ! | / | \ \ / | | | | McGill Univeristy, ! | \| /\ \/ o | | F.D.A. Bldg #20C ! Tel. (514) 398-8492 | | 3450 University St. ! Fax. (514) 398-4492 | | Montreal H3A 2A7 Canada ! e-mail: qingsong@minmet.lan.mcgill.ca | +_*_*_*_*_*_*_*_*_*_*_*_*_*_*_*_*_*_*_*_*_*_*_*_*_*_*_*_*_*_*_*_*_*_*_*_*_*_*+ From HACR0002@SMUVM1.bitnet Wed Feb 3 06:59:55 1993 Message-Id: <199302031902.AA04092@oscsunb.ccl.net> Date: Wed, 03 Feb 93 12:59:55 CST From: HACR0002%SMUVM1.BITNET@OHSTVMA.ACS.OHIO-STATE.EDU Subject: "special" molecules To: CHEMISTRY@ccl.net Dear netters, I am looking for a set of medium-sized biomolecules of diverse type, e.g. drug molecules, for which the experimental partition coefficients are available but traditional fragment and other additive approaches do not work well. Any relevant information would be highly appreciated. Bingze Wang Hacr0002@smuvm1.bitnet From ggv20@cas.org Wed Feb 3 10:23:29 1993 Date: Wed, 3 Feb 93 15:23:29 EST From: ggv20@cas.org (Gerald Vander Stouw) Message-Id: <9302031523.AA5952@cas.org> Subject: Third International Conference on Chemical Structures To: chemistry@ccl.net I have posted this previously, but since there was an inquiry posted earlier today I will take the liberty of doing so again. THIRD INTERNATIONAL CONFERENCE ON CHEMICAL STRUCTURES June 6-10, 1993 Leeuwenhorst Congress Center Noordwijkerhout, The Netherlands Sponsors: Chemical Structure Association American Chemical Society Division of Chemical Information Chemistry-Information-Computer Division of Gesellschaft Deutscher Chemiker Royal Netherlands Chemical Society Royal Society of Chemistry - Chemical Information Group PROVISIONAL PROGRAM AND REGISTRATION FORM The International Conference on Chemical Structures brings together an international group interested in handling chemical structures and related topics. Participants discuss research and development in the processing, storage, retrieval and use of chemical structures. The conference fosters cooperation among organizations and researchers involved with chemical structures and chemical information. Program The conference opens on Sunday evening, June 6, and continues until noon on Thursday, June 10. The official conference language is English. The main technical program consists of papers including those listed below. Included are a poster session, ample time for informal discussions, and an exhibition featuring both commercially available software and services and also software from research projects. Location and Accommodations The conference will take place at the Leeuwenhorst Congress Center, Noordwijkerhout, The Netherlands. This is a modern, comprehensive center, easily reached from Schiphol airport and readily accessible from major European cities by train or automobile. The center, near Leiden and approximately equidistant from Amsterdam and Den Haag, is in a quiet rural setting only 2 km from the dunes and 4 km from the beach. There are a number of recreational facilities available, including tennis courts, an indoor swimming pool, and bicycle rentals. Accommodations include single and twin-bedded rooms, each with its own shower and toilet. Most rooms have telephones, and some have a bath as well as a shower. Organizing Committee Dr. Gerald Vander Stouw, Chairman Chemical Abstracts Service, USA Dr. John Barnard BCI Ltd. United Kingdom Dr. Charles Citroen CID-TNO, The Netherlands Dr. Richard Love American Chemical Society, USA Dr. Reiner Luckenbach Beilstein Institute, Germany Mr. Malcolm Otter Scientific Information Services, United Kingdom Dr. Peter Rhodes RSC Chemical Information Group, United Kingdom Provisional Program The keynote address will be delivered by Prof. Dr. Ivar Ugi, Technical University of Muenchen. The following is a list of papers that will be presented. Additional papers may be selected by the Technical Program Committee. There will also be a number of posters presented in poster sessions. Session 1: Chemical Structure Representation and Search Thomas Forster, Chemical Concepts, "Integrated Constitution, Configuration and Conformation-Sensitive Linkage of Heterogeneous Databases of Organic Compounds in a Relational Architecture" George D. Purvis III, CAChe Scientific, "An Object-Oriented Model for Molecular Structure Information" Martin G. Hicks, Beilstein Institute, "Beilstein Current Facts in Chemistry: A Chemical Information Resource - Not Just More Data" James J. Nourse, Molecular Design Ltd., "Removal of Arbitrary Limits on Chemical Structure Databases" John D. Holliday, University of Sheffield, "An Evaluation of the Screening Stages of the Sheffield Research Project on Computer Storage and Retrieval of Generic Chemical Structures in Patents" G. M. Maggiora, Upjohn Co., "An Augmented Ribbon Model of Protein Structure" Peter Willett et al., University of Sheffield, "Searching for Patterns of Secondary Structures and Patterns of Residues in the Protein Data Bank Using Subgraph and Maximal Common Subgraph Isomorphism" Session 2: Chemical Reaction Handling Guenter Grethe, Molecular Design Ltd., "Past, Present, and Future of Reaction Indexing" R. Herges, University of Erlangen, "The Discovery of a Novel Class of Reactions Using Reaction Data Bases" Z. S. Hippe, Tech. University Rzeszow (Poland), "Representation and Searching of Chemical Reactions, Prediction of Chemical Reaction Products" A. P. Johnson, University of Leeds, "Automatic Extraction of Chemical Information >from the Literature" C. Jochum, Beilstein Institute, "The Beilstein Chemical Information System is not a Reaction Database, or is it?" Rainer Moll, CASAF GmbH, "Context Description in Synthesis Planning" Johann Gasteiger, Institute of Organic Chemistry (Garching, Germany) "Automatic Hierarchical Classification of Chemical Reactions" Session 3: Processing of Chemical Structure Information C. Marshall, University of Leeds, "Grouping Chemical Structures by Common Core" William Fisanick, Chemical Abstracts Service, "Similarity Searching on CAS Registry Substances" David W. Elrod, Upjohn Co., "Computational Neural Networks as Model Free Mapping Devices for QSAR and QSPR" Ernest Robb, Stevens Institute of Technology, "Infrared Spectrum Simulation Using a Neural Network" Bjorn Hansen, Environment Institute (Ispra, Italy), "Correlation Analysis on a Clustering of the EINECS Inventory" Howard Lentzner, Lawrence Livermore National Laboratory, "A Systematic Method for Using Structural and Numeric Databases to Choose Compounds of Potentially High Nonlinear Optical Susceptibility" Philip N. Judson, University of Leeds, "Rule Induction for Expert Systems Predicting Biological Activity" Session 4: 3-D Chemical Structure Handling Tom Moock, Molecular Design Ltd., "Conformational Searching in ISIS 3D Databases" Peter Willett et al., University of Sheffield, "Substructure Searching Algorithms for Searching Databases of Conformationally Flexible Structures" Tad Hurst, Tripos Associates, "Flexible 3-D Searching: The Directed Tweak Technique" V. J. van Geerestein, Organon International, "3-D Shape Similarity Ranking in Combination with Conformationally Flexible Pharmacophore Searching" Mark G. Bures, Abbott Laboratories, "New Molecular Modeling Tools Using Three-Dimensional Chemical Substructures" Valerie A. Gillet, University of Leeds, "A Program for de novo Structure Generation" Registration Name (Dr/Mr/Mrs/Miss/Ms) _______________________________ Organization _________________________________________ Address _______________________________________________ _______________________________________________ _______________________________________________ Telephone ______________________________________________ Job Title ______________________________________________ Conference Fee (including meals, proceedings, issue of JCICS, excursion, conference dinner, registration), Dfl. 950 ______ Room Fees Standard single room with shower (some have telephones), Dfl. 300 ______ Larger single room with bath and telephone, Dfl. 450 ______ Companion Fees (includes breakfasts, dinners, excursion, conference dinner, and room surcharge for double occupancy) Name of companion ____________________________ Standard room, Dfl. 650 ______ Larger room, Dfl. 750 ______ Total Conference Fee ______ Discount for registering by 1 March, Dfl. 100 ______ Total ______ You will be invoiced for the amount due unless you fill in the credit card detail below. American Express ___ Master Card ____ Name as it appears on credit card _____________________________________ Card number ________________________ Expiration date ___________ Signature __________________________ Date ___________________ Extra nights accommodation are available on request. Registration forms should be sent to: Charles L. Citroen CID-TNO P. O. Box 6043 2600 JA Delft The Netherlands FAX number for registrations: Dr. Charles Citroen at 31 15 560825 From merkle@parc.xerox.com Wed Feb 3 07:53:16 1993 From: Ralph Merkle To: chemistry@ccl.net Subject: Re: Computational Chem and Nanotechnologies Message-Id: <93Feb3.155318pst.12171@manarken.parc.xerox.com> Date: Wed, 3 Feb 1993 15:53:16 PST The journal "Nanotechnology" had a special issue on the recent Second International Conference on Molecular Nanotechnology. Two articles of particular interest to this list would be: "Computational Nanotechnology" and "Theoretical studies of a hydrogen abstraction tool for nanotechnology" Also, Drexler's new technical book, "Nanosystems: Molecular Machinery, Manufacturing, and Computation" is now available. Bill Goddard said: "With this book, Drexler has established the field of molecular nanotechnology. The detailed analyses show quantum chemists and synthetic chemists how to build upon their knowledge of bonds and molecules to develop the manufacturing systems of nanotechnology, and show physicists and engineers how to scale down their concepts of macroscopic systems to the level of molecules." Further information on "Nanosystems" is at the end of this E-mail. The Third International Conference on Molecular Nanotechnology will likely be held this fall (probably October or November) and will focus specifically on computational nanotechnology, e.g., designing and modeling molecular machines and devices using presently available computational chemistry software, as well as developing software tools that would be useful for the design and modeling of such systems. While "nanotechnology" has become something of a buzzword with a rather blurry meaning, the term "molecular manufacturing" still has a specific meaning, consistent with the usage by Drexler in "Nanosystems." There is increasing interest in molecular manufacturing from all quarters. Even Al Gore is interested, as evidenced by his comments when he invited Drexler to testify to his senate subcommittee (back when he was a Senator) last June. ----------------------------------------------------- The quarterly technical journal "Nanotechnology" has published a special issue on the Second Foresight Conference on Molecular Nanotechnology that was held last year near Stanford. Anyone seriously interested in nanotechnology should subscribe to this journal (or get their library to subscribe) and particularly should get a copy of this special issue. This is rapidly becoming the accepted place to publish technical articles in this area. The special issue is Volume 2, Numbers 3 & 4, July/October 1991. ISSN: 0957-4484. Table of Contents, Volume 2 Number 3: "Molecular directions in nanotechnology" K. Eric Drexler "Tip-sample interactions in atomic force microscopy: I. Modulating adhesion between silicon nitride and glass" J. H. Hoh, J-P Revel and P K Hansma "The bacterial rotary motor" D F Blair "Computational Nanotechnology" R C Merkle "A combinational optimization approach to molecular design" J P Knight and G J McRae "The use of branched DNA for nanoscale fabrication" N C Seeman "Development of molecular patterning and immobilization techniques for scanning tunnelling microscopy and atomic force microscopy" P Connolly, J Cooper, G R Moores, J Shen and G Thompson Table of Contents, Volume 2 Number 4: "Self-organizing molecular photonic structures based on functionalized synthetic nucleic acid (DNA) polymers" M J Heller and R H Tullis "Biological applications of scannning tunnelling microscopy: novel software algorithms for the display, manipulation and interpretation of STM data" P M Williams, M C Davies, D E Jackson, C J Roberts, S J B Tendler and M J Wilkins "A study of nanostructure assemblies and guest-host interactions in sodium zeolite-Y using 23Na double-rotation NMR" R Jelinek, A Pines, S Ozkar and G A Ozin "Theoretical studies of a hydrogen abstraction tool for nanotechnology" C B Musgrave, J K Perry, R C Merkle and W A Goddard III "Two-dimensional (glyco)protein crystals as patterning elements for the controlled immobilization of functional molecules" D Pum, M Sara, P Messner and U B Sleytr "Self-assembly approach to protein design" M Lieberman, M Tabet, D Tahmassebi, Jingli Zhang and T Sasaki "Polymerization of immunoglobulin domains: a model system for the development of facilitated macromolecular assembly" F J Stevens and E A Myatt "Cyanobiphenyl-group alignment observed by a scanning tunneling microscope" H Nejoh, D P E Smith and M Aono The following information is taken from the special issue: "Nanotechnology" is an international multidisciplinary journal publishing research papers aimed at promoting the dissemination of research and improving understanding of nanometre scale phenomena among the engineering, fabrication, optics, electronics, materials sciences, biological and medical communities. It is hoped that the existence of this forum for the discussion and communication of new research will clarify our vision of miniaturisation as a scientific endeavour and help to convert our vision of the future into a reality -- today. Published by IOP Publishing Ltd. Techno House, Redcliffe Way Bristol BS1 6NX, UK Subscription information Volume 2 (4 issues), 1991, 120.00 pounds (US$215.00) Single-issue price: 30.00 pounds All orders other than for the United States, Canada and Mexico should be sent to: Order Processing Department IOP Publishing Ltd. Techno House Redcliffe Way Bristol BS1 6NX UK For the United States, Canada and Mexico, all orders should be sent to: American Institute of Physics Subscriber Services 500 Sunnyside Boulevard Woodbury, NY 11797-2999 USA ---------------------------------------------- "Nanosystems: Molecular Machinery, Manufacturing, and Computation" by K. Eric Drexler, published by John Wiley & Sons, 1992 ($24.95). It can be ordered directly from Wiley by calling (800) 225-5945 ext 2497 (or call their main number 212-850-6000 and ask to order a book). They accept major credit cards. "With this book, Drexler has established the field of molecular nanotechnology. The detailed analyses show quantum chemists and synthetic chemists how to build upon their knowledge of bonds and molecules to develop the manufacturing systems of nanotechnology, and show physicists and engineers how to scale down their concepts of macroscopic systems to the level of molecules." William A. Goddard III, Professor of Chemistry and Applied Physics, Director, Materials and Molecular Simulation Center, California Institute of Technology "Devices enormously smaller than before will remodel engineering, chemistry, medicine, and computer technology. How can we understand machines that are so small? NANOSYSTEMS covers it all: power and strength, friction and wear, thermal noise and quantum uncertainty. This is THE book for starting the next century of engineering." Marvin Minsky, Professor of Electrical Engineering and Computer Science, Toshiba Professor of Media Arts and Sciences, Massachusetts Institute of Technology "Manufactured products are made from atoms, and their properties depend on how those atoms are arranged. This volume summarizes 15 years of research in molecular manufacturing, the use of nanoscale mechanical systems to guide the placement of reactive molecules, building complex structures with atom-by-atom control. This degree of control is a natural goal for technology: Microtechnology strives to build smaller devices; materials science strives to make more useful solids; chemistry strives to synthesize more complex molecules; manufacturing strives to make better products. Each of these fields requires precise, molecular control of complex structures to reach its natural limit, a goal that has been termed molecular nanotechnology." "It has become clear that this degree of control can be achieved. The present volume assembles the conceptual and analytical tools needed to understand molecular machinery and manufacturing, presents an analysis of their core capabilities and explores how present laboratory techniques can be extended, stage by stage, to implement molecular manufacturing systems." K. Eric Drexler, from the preface >From the table of contents: 1. Introduction and Overview 1.1 Why molecular manufacturing? 1.2 What is molecular manufacturing? 1.3 Comparisons 1.4 The approach in this volume 1.5 Objectives of following chapters Part I 2. Classical Magnitudes and Scaling Laws 2.1 Overview 2.2 Approximation and classical continuum models 2.3 Scaling of classical mechanical systems 2.4 Scaling of electromagnetic systems 2.5 Scaling of classical thermal systems 2.6 Beyond classical continuum models 2.7 Conclusions 3. Potential Energy Surfaces 3.1 Overview 3.2 Quantum theory and approximations 3.3 Molecular Mechanics 3.4 Potentials for chemical reactions 3.5 Continuum representations of surfaces 3.6 Conclusions 3.7 Further readings 4. Molecular Dynamics 4.1 Overview 4.2 Nonstatistical mechanics 4.3 Statistical mechanics 4.4 PES revisited: accuracy requirements 4.5 Conclusions 4.6 Further Reading 5. Positional Uncertainty 5.1 Overview 5.2 Positional uncertainty in engineering 5.3 Thermally excited harmonic oscillators 5.4 Elastic extension of thermally excited rods 5.5 Elastic bending of thermally excited rods 5.6 Piston displacement in a gas-filled cylinder 5.7 Longitudinal variance from transverse deformation 5.8 Elasticity, entropy, and vibrational modes 5.9 Conclusions 6. Transistions, Errors, and Damage 6.1 Overview 6.2 Transitions between potential wells 6.3 Placement errors 6.4 Thermomechanical damage 6.5 Photochemical damage 6.6 Radiation damage 6.7 Component and system lifetimes 6.8 Conclusions 7. Energy Dissipation 7.1 Overview 7.2 Radiation from forced oscillations 7.3 Phonons and phonon scattering 7.4 Thermoelastic damping and phonon viscosity 7.5 Compression of potential wells 7.6 Transitions among time-dependent wells 7.7 Conclusions 8. Mechanosynthesis 8.1 Overview 8.2 Perspectives on solution-phase organic synthesis 8.3 Solution-phase synthesis and mechanosynthesis 8.4 Reactive species 8.5 Forcible mechanochemical processes 8.6 Mechanosynthesis of diamondoid structures 8.7 Conclusions Part II 9. Nanoscale Structural Components 9.1 Overview 9.2 Components in context 9.3 Materials and models for nanoscale components 9.4 Surface effects on component properties 9.5 Shape control in irregular structures 9.6 Components of high rotational symmetry 9.7 Adhesive interfaces 9.8 Conclusions 10. Mobile Interfaces and Moving Parts 10.1 Overview 10.2 Spatial Fourier transforms of nonbonded potentials 10.3 Sliding of irregular objects over regular surfaces 10.4 Symmetrical sleeve bearings 10.5 Further applications of sliding-interface bearings 10.6 Atomic-axle bearings 10.7 Gears, rollers, belts, and cams 10.8 Barriers in extended systems 10.9 Dampers, detents, clutches, and ratchets 10.10 Perspective: nanomachines and macromachines 10.11 Bounded continuum models revisited 10.12 Conclusions 11. Intermediate Subsystems 11.1 Overview 11.2 Mechanical measurment devices 11.3 Stiff, high gear-ratio mechanisms 11.4 Fluids, seals, and pumps 11.5 Convective cooling systems 11.6 Electromechanical devices 11.7 DC motors and generators 11.8 Conclusions 12. Nanomechanical Computational Systems 12.1 Overview 12.2 Digital signal transmission with mechanical rods 12.3 Gates and logic rods 12.4 Registers 12.5 Combinational logic and finite-state machines 12.6 Survey of other devices and subsystems 12.7 CPU-scale systems: clocking and power supply 12.8 Cooling and computational capacity 12.9 Conclusion 13. Molecular Sorting, Processing, and Assembly 13.1 Overview 13.2 Sorting and ordering molecules 13.3 Transformation and assembly with molecular mills 13.4 Assembly operations using molecular manipulators 13.5 Conclusions 14. Molecular Manufacturing Systems 14.1 Overview 14.2 Assembly operations at intermediate scales 14.3 Architectural issues 14.4 An examplar manufacturing-system architecture 14.5 Comparisons to conventional manufacturing 14.6 Design and complexity 14.7 Conclusions Part III 15. Macromolecular Engineering 15.1 Overview 15.2 Macromolecular objects via biotechnology 15.3 Macromolecular objects via solution synthesis 15.4 Macromolecular objects via mechanosynthesis 15.5 Conclusions 16. Paths to Molecular Manufacturing 16.1 Overview 16.2 Backward chaining to identify strategies 16.3 Smaller, simpler systems (stages 3-4) 16.4 Softer, smaller, solution-phase systems (stages 2-3) 16.5 Development time: some considerations 16.6 Conclusions Appendix A. Methodological Issues in Theoretical and Applied Science A.1 The role of theoretical applied science A.2 Basic issues A.3 Science, engineering, and theoretical applied science A.4 Issues in theoretical applied science A.5 A sketch of some epistemological issues A.6 Theoretical applied science as intellectual scaffolding A.7 Conclusions Appendix B. Related Research B.1 Overview B.2 How related fields have been divided B.3 Mechanical engineering and microtechnology B.4 Chemistry B.5 Molecular biology B.6 Protein engineering B.7 Proximal probe technologies B.8 Feynman's 1959 talk B.9 Conclusions Afterword Symbols, Units, and Constants Glossary References Index 556 pages in length.