DOCSLIB.ORG

MATERIALS and MOLECULAR RESEARCH DIVISION Annual Report 1982

Total Page：16

File Type：pdf, Size：1020Kb

Download full-text PDF Read full-text

Load more

LBL-I5150 DISCLAIMER Thit report was prepared si an account of work sponsored by an ageacy of the United States Government. Neither the United States Government nor aay agency thereof, aor any of their LBL--15150 employees, makes any warranty, express or implied, or assumes aay legal liability or respotat- bility for the accuracy, completeness, or usefulness of any information, apparatus, product, or process disclosed, or represents that fts use would not infringe privately owned rights. Refer­ DE83 015005 ence herein to any specific- commercial product, process, or service by trade name, tradcaaark, manufacturer, or otherwise does not necessarily constitute or imply its endorsement, recom­ mendation, or favoring by the United States Government or aay agency thereof. The views and opinions of authors expressed herein do not necessarily state or reflect those of the United States Government or any agency thereof. MATERIALS AND MOLECULAR RESEARCH DIVISION Annual Report 1982 May 1983 Alan w. Searcy, Division-Head Rolf H. Muller, Asst. Division Head for Research Conway V. Peterson. Asst. Division Head for Administration Lawrence Berkeley Laboratory University of California Berkeley, California 94720 mm msimroran nr THIS Mwetr IS m\wmi % I Materials Sciences II Chemical Sciences I III Nuclear Sciences I IV Fossil Energy I V Advanced Isotope Separation Technology I VI Energy Storage I VII Magnetic Fusion Energy I VIII Nuclear Waste Management I IX Work for Others I X Appendices I V Contents GENERAL INTRODUCTION xxiii I. MATERIALS SCIENCES A. Metallurgy and Ceramics 1. Structure of Materials a. Structure and Properties of Transformation Interfaces Ronald Gronsky, Investigator 1. Grain Boundaries in Body-Centered Cubic Metals 1 2. Grain Boundaries and Interfaces in Semiconductors . 2 3. Transformation Interfaces in Aluminum Alloys 2 1982 Publications ano Reports 3 b. Microstructure, Properties, Alloy Design: Inorganic Materials Gareth Thomas- Investigator A. Alloy Design: Medium Carbon Steels 1. Characterization of the Effects of Laser Heat-Treatment Upon the Microstructure and Mechanical Properties of Fe/3Cr/2Mn/0.5Mo/0.3C 4 2. Mechanical Properties and Microstructure of Lower Bsinite in a 0.3»C-3%Cr-2^Mn Steel 5 3. The Nature and Origin of Sliding Wear Debris from Steels 5 4. Fundamentals of Abrasive Wear 6 B. Alloy Design: Low-Carbon Dual Phase Steels 1. Design of High Strength Dual-Phase Steel Wire G C. Magnetic Materials 1. EM Study of CaO Segregation at the Grain Boundaries in (Mn,Zn)Fe 0 7 2. Development 2of4 the Cellular Microstructure in the SmCo7 4-Type Magnets .. 8 3. Electront Microscopy of Mn-Al Magnets B 4. Annealing of High Permeability (Mn,Zn)Fe204 9 1982 Publications and Reports 9 c. Solid State Phase Transformation Mechanisms Kenneth H. Westmacott, Investigator 1. Precipitation in the Pt-C System 11 '. Ledge Structure and Precipitate Growth in Al-Cu 11 3. The Relationship Between Invariant Line Strain and Precipitate Needle Growth 11 4. M02C Precipitate Structure and Morphology in Molybdenum 12 5. Work in Progress 13 1982 Publications and Reports 13 VI d. National Center for Electron Microscopy Gareth Thomas, Ronald Gronsky, and Kenneth H. Westmacott, Investigators 1. 1.5 MeV High Voltage Electron Microscope 14 2. Atomic Resolution Microscope 19 3. Periodic Extension in Optical Diffraction Analysis . , 20 4. Real '"pace Image Sirrjlatiou in High Resolution Microscopy 20 5. Characterization of A1N Ceramics Containing Long Period Polytypoids •- 21 1982 Publications and Reports 21 e. In-Situ Investigations of Gas-Solid Reactions by Electron Microscopy James W. Evans and Kenneth H. Westmacott, Investigators 1. Tne Microstructure and Reactivity of Metal Oxides 22 1982 Publications and Reports 24 f. Local Atomic Configurations in Solid Solutions Oidier de Fontaine, Investigator 1. Long-Period Superstructures 25 2. YTT Diagrams , 25 1982 Publications and Reports , 26 Mechanical Properties a. Theoretical Problems in Alloy Design John W. Morris, Jr., Investigator 1. The Linear Elastic Theory of Phase Transformations in Sends 27 2. Dislocation Motion at Low Temperature 27 3. Microstructural Sources of the Ductile-To-Brittle Transition in Steel 28 4. The Coupling Between Magnetic- and Deformation-Induced Martensite in Metastable Austenitic Steels 29 5. Mossbauer Spectrometry 29 6. The Metallurgy of Fe-Mn Steels 29 7. High Temperature Embrittlenent of an Iron-Based Superalloy ....... 30 8. Micros' ucture Control During Welding of Ferritic Steels 30 9. SuperaVoy Welding . 30 10. The Use of Heat Treatment to Improve the Critical Current of Bronze-Process Multifilamentary Superconducting Wire 31 11. The Influence of Magnesium Additions on the Properties of Multifilamentary Nb3Sn Superconducting Wire 31 3982 Publications and Reports 32 b. Mechanical Properties of Ceramics Anthony G. Evans, Investigator High Temperature Failure 1. High Temperature Failure Initiation in Liquid Phase Sintered Materials 34 2. A Damage Model of Creep Crack Growth in Poiycrystals 34 3. High Crack Growth in Polycrystalline Alumina 35 4. The Influence of Inhomogeneities on High Temperature Failure in Ceramics 35 Sintering 1. Microstructure Evolution During Sintering: The Role of Evaporation/Condensation , 36 vi i 2. An Experimental Assessment of Pore Breakaway During Sintering 36 3. Initial Stage Sintering with Coupled Grain Boundary and Surface Diffusion 37 1982 Publications and Reports 37 c. Environmentally Affected Crack Growth in Engineering Materials Robert 0. Ritchie, Investigator 1. On the Load Ratio Dependence of Fatigue Thresholds 39 2. Influence of Viscous Environments on Fatigue Crack Growth 40 3. Fatigue Resistant Microstructures in Dual-Phase Steels 40 4. Mechanisms of Fatigue Crack Growth Under Variable Amplitude Loading 40 1982 Publications and Reports 40 3. Physical Properties a. Interfaces and Ceramic Microstructures Joseph A. Pask, Investigator 1. wetting and Reactions in the Lead Borosilicate Glass-Precious Metal Systems 43 2. The Silica-Alumina System 43 1982 Publications and Reports M b. High Temperature Reactions Alan W. Searcy, Investigator 1. The Equilibrium Shapes of Crystals and of Cavities in Crystals 45 2. Effects of Particle Size and Powder Bed Size on Calcite Decomposition Rates 45 3. Possible Metastability of MgO Resulting From the Decomposition of Mg(0H)2 46 4. Confirmation of Bimodal Pore Size Distribution in CaO from Calcite Decomposition 47 5. Gas Flow Through Porous Barriers: The O^-Pt, CO-Pt Systems 47 1982 Publications and Reports 48 c. Structure-Property Relationships in Semiconductor Materials Jack Washburn, Investigator 1. The Mechanism of Degradation of CujS-CdS Solar Cells as Revealed by High Resolution Electron Microscopy 49 2. An Application of High Resolution Lattice Imaging Electron Microscopy to a Study of the Mechanism of the Crystalline to Amorphous Transformation 49 3. Effect of Recoil Implanted Oxygen on the Development of Secondary Defects in MOS Test Wafers 50 4. In-Situ Observations of MeV Electron Beam Induced Crystal Growth into an Amorphous Layer in Silicon 50 5. Effect of Temperature and Displacement Damage on the Growth of Amorphous Layers in Silicon . 50 6. A Model for Redistribution of Phosphorus During Annealing of High Dose Ion Implanted Silicon 51 7. Diffraction Extinction Conditions for Silicon and Other Materials with Diamond Glide Planes 51 1982 Publications and Reports r_ viit d. Chemical Properties and Processing of Refractory Ceramics Lutgard C. De Jonghe, Investigator 1. Processing of Ceramics ..... 53 2. Structure and Nonstoichiometry of Calcium Aluminates 53 3. Work in Progress 55 1982 Publications and Reports 55 e. Structure and Electrical Properties of Composite Materials Robert H. Bragg, Investigator 2. Density of Heat-Treated GC , . 56 2. Pore Growth in Glassy Carbon 57 3. Work in Progress 57 1982 Publications and Reports 57 f. High Temperature Oxidation and Corrosion of Materials David P. Whittle, Investigator 1. Mechanism of Peg Growth and Influence on Scale Adhesion 58 2. Microstructure and Growth of Protective CrgO^ and AI2O3 Scales at High Temperature 59 3. The Influence of Alloy Microstructure on AI2O3 Peg Morphologies in CoCrAl Alloys and Coatings 60 4. Sulfur Diffusion in Oxide Grain Boundaries .... 60 5. The Effects of SO2 and SO3 on the Na2S04 Induced Corrosion of Nickel 61 6. Effects or Chlorides on NagSO^Induced Hot Corrosion c" *CrAl 61 7. Multiphase Diffusional Growth During Aluminizing 62 8. High Temperature Oxidation of Ni-Co Alloy . 62 1982 Publications and Reports 63 g. Ceramic Interfaces Andreas M. Glaeser, Investigator 1. Grain Boundary Mobility Measurements in MgO-Doped AI2O3 ... 64 1982 Publications and Reports 65 4. Engineering Materials a. Abrasive, Erosive, and Sliding Wear of Materials Iain Finnie, Investigator 1. Sliding Wear of Dissimilar Metals . 66 2. Abrasive Wear 66 3. An Overview of Wear . 66 1982 Publications and Reports 67 b. Erosion-Corrosion Wear Program Alan V. Levy, Investigator 2. Measurement and Numerical Modeling of Two Phase Flew 68 2. Measurements of Air Flow in a Curved Pipe Using Laser-Doppler Velocimetry ... 68 3. Particle Flow Characteristics Determination in Gas and * Liquid-Solid Particle Streams 68 1982 Publications and Reports l; 69 ix c. Erosion of Brittle Solids Anthony G. Evans, Investigator 1. The Mechanical Behavior of Brittle Coatings and Layers 70 2. Measurements of Dynamic Hardness by a Controlled Impact Technique 71 1982 Publications and Reports 71 d. Chemical Degradation of Refractories David P. Whittle, Investigator
Recommended publications
  • Highlights Se- Mathematics and Engineering— the Lead Signers of the Letter Exhibit

    Highlights Se- Mathematics and Engineering— the Lead Signers of the Letter Exhibit

    June 2003 NEWS Volume 12, No.6 A Publication of The American Physical Society http://www.aps.org/apsnews Nobel Laureates, Industry Leaders Petition April Meeting Prizes & Awards President to Boost Science and Technology Prizes and Awards were presented to seven- Sixteen Nobel Laureates in that “unless remedied, will affect call for “a Presidential initiative for teen recipients at the Physics and sixteen industry lead- our scientific and technological FY 2005, following on from your April meeting in Philadel- ers have written to President leadership, thereby affecting our budget of FY 2004, and focusing phia. George W. Bush to urge increas- economy and national security.” on the long-term research portfo- After the ceremony, ing funding for physical sciences, The letter, which is dated April lios of DOE, NASA, and the recipients and their environmental sciences, math- 14th, also indicates that “the Department of Commerce, in ad- guests gathered at the ematics, computer science and growth in expert personnel dition to NSF and NIH,” that, Franklin Institute for a engineering. abroad, combined with the di- “would turn around a decade-long special reception. The letter, reinforcing a recent minishing numbers of Americans decline that endangers the future Photo Credit: Stacy Edmonds of Edmonds Photography Council of Advisors on Science and entering the physical sciences, of our nation.” The top photo shows four of the five women recipients in front of a space-suit Technology report, highlights se- mathematics and engineering— The lead signers of the letter exhibit. They are (l to r): Geralyn “Sam” Zeller (Tanaka Award); Chung-Pei rious funding problems in the an unhealthy trend—is leading were Burton Richter, director Michele Ma (Maria-Goeppert Mayer Award); Yvonne Choquet-Bruhat physical sciences and related fields corporations to locate more of emeritus of SLAC, and Craig (Heineman Prize); and Helen Edwards (Wilson Prize).
  • Berni Julian Alder, Theoretical Physicist and Inventor of Molecular Dynamics, 1925–2020 Downloaded by Guest on September 24, 2021 9 E

    Berni Julian Alder, Theoretical Physicist and Inventor of Molecular Dynamics, 1925–2020 Downloaded by Guest on September 24, 2021 9 E

    RETROSPECTIVE BerniJulianAlder,theoreticalphysicistandinventor of molecular dynamics, 1925–2020 RETROSPECTIVE David M. Ceperleya and Stephen B. Libbyb,1 Berni Julian Alder, one of the leading figures in the invention of molecular dynamics simulations used for a wide array of problems in physics and chemistry, died on September 7, 2020. His career, spanning more than 65 years, transformed statistical mechanics, many body physics, the study of chemistry, and the microscopic dynamics of fluids, by making atomistic computational simulation (in parallel with traditional theory and exper- iment) a new pathway to unexpected discoveries. Among his many honors, the CECAM prize, recognizing exceptional contributions to the simulation of the mi- croscopic properties of matter, is named for him. He was awarded the National Medal of Science by President Berni Julian Alder in 2015. Image credit: Lawrence Obama in 2008. Livermore National Laboratory. Alder was born to Ludwig Adler and Otillie n ´ee Gottschalk in Duisburg, Germany on September 9, sampling algorithm that was to revolutionize statistical 1925. Alder’s father Ludwig was a chemist who worked physics (1). Teller recruited Alder to the just-founded in the German aluminum industry. When the Nazis Lawrence Radiation Laboratory (later, the Lawrence Liv- came to power in 1933, Alder, his parents, elder ermore National Laboratory), where he, along with brother Henry, and twin brother Charles fled to Zurich, other young talented scientists, built a unique “can Switzerland. In 1941, they further emigrated to the do” scientific culture that thrives to this day. United States (becoming “Alders” in the process), Beginning in the mid-1950s, Alder, who possessed where they settled in Berkeley, California.
  • SPRING 1991 in This Newsletter You Will Find: 1. Announcement and 2Nd

    SPRING 1991 in This Newsletter You Will Find: 1. Announcement and 2Nd

    NEWSLETTER - SPRING 1991 In this Newsletter you will find: 1. Announcement and 2nd Call for Papers for Physics Computing ’91 2. Announcement of the 14th International Conference on the Numerical Simulation of Plasmas 3. Announcement of the 4th International Conference on Computational Physics in Prague 4. In Memory of Sid Fernbach 5. Transition to Divisional Status Expected 6. Fellowship Nomination Process 7. Message from Chair 8. Other News Items 9. Roster of Executive Committee 10. Voting Instructions and Election Information PHYSICS COMPUTING ’91 including The 3rd International Conference on Computational Physics Announcement and Second Call for Papers The Topical Group on Computational Physics has combined forces with the editors of the AIP journal Computers in Physics to bring you a full week on the many aspects of the use of computers in physics including the traditional topics of computational physics. The meeting will convene on 10 June 1991 in the San Jose Convention Center and run through 14 June 1991. San Jose is located some 40 miles southeast of San Francisco at the south end of the San Francisco Bay, and is in the heart of “Silicon” Valley. The universities, national laboratories, and the large assortment of computer hardware and software companies in the region make San Jose an ideal venue for this meeting. The meeting program consists of plenary, oral, poster, and tutorial sessions, with many invited papers being given in the oral sessions. We are fortunate to have D. Allan Bromley, Assistant to the President for Science and Technology, to give our Keynote Address. Our meeting format consists of several 90-minute sessions arranged such that the plenary sessions do not run in parallel with other sessions and with 3-hour poster sessions held in the exhibit hall.
  • Cycloalkanes, Cycloalkenes, and Cycloalkynes

    Cycloalkanes, Cycloalkenes, and Cycloalkynes

    CYCLOALKANES, CYCLOALKENES, AND CYCLOALKYNES any important hydrocarbons, known as cycloalkanes, contain rings of carbon atoms linked together by single bonds. The simple cycloalkanes of formula (CH,), make up a particularly important homologous series in which the chemical properties change in a much more dramatic way with increasing n than do those of the acyclic hydrocarbons CH,(CH,),,-,H. The cyclo- alkanes with small rings (n = 3-6) are of special interest in exhibiting chemical properties intermediate between those of alkanes and alkenes. In this chapter we will show how this behavior can be explained in terms of angle strain and steric hindrance, concepts that have been introduced previously and will be used with increasing frequency as we proceed further. We also discuss the conformations of cycloalkanes, especially cyclo- hexane, in detail because of their importance to the chemistry of many kinds of naturally occurring organic compounds. Some attention also will be paid to polycyclic compounds, substances with more than one ring, and to cyclo- alkenes and cycloalkynes. 12-1 NOMENCLATURE AND PHYSICAL PROPERTIES OF CYCLOALKANES The IUPAC system for naming cycloalkanes and cycloalkenes was presented in some detail in Sections 3-2 and 3-3, and you may wish to review that ma- terial before proceeding further. Additional procedures are required for naming 446 12 Cycloalkanes, Cycloalkenes, and Cycloalkynes Table 12-1 Physical Properties of Alkanes and Cycloalkanes Density, Compounds Bp, "C Mp, "C diO,g ml-' propane cyclopropane butane cyclobutane pentane cyclopentane hexane cyclohexane heptane cycloheptane octane cyclooctane nonane cyclononane "At -40". bUnder pressure. polycyclic compounds, which have rings with common carbons, and these will be discussed later in this chapter.
  • Berni Alder (1925–2020)

    Berni Alder (1925–2020)

    Obituary Berni Alder (1925–2020) Theoretical physicist who pioneered the computer modelling of matter. erni Alder pioneered computer sim- undergo a transition from liquid to solid. Since LLNL ulation, in particular of the dynamics hard spheres do not have attractive interac- of atoms and molecules in condensed tions, freezing maximizes their entropy rather matter. To answer fundamental ques- than minimizing their energy; the regular tions, he encouraged the view that arrangement of spheres in a crystal allows more Bcomputer simulation was a new way of doing space for them to move than does a liquid. science, one that could connect theory with A second advance concerned how non- experiment. Alder’s vision transformed the equilibrium fluids approach equilibrium: field of statistical mechanics and many other Albert Einstein, for example, assumed that areas of applied science. fluctuations in their properties would quickly Alder, who died on 7 September aged 95, decay. In 1970, Alder and Wainwright dis- was born in Duisburg, Germany. In 1933, as covered that this intuitive assumption was the Nazis came to power, his family moved to incorrect. If a sphere is given an initial push, Zurich, Switzerland, and in 1941 to the United its average velocity is found to decay much States. After wartime service in the US Navy, more slowly. This caused a re-examination of Alder obtained undergraduate and master’s the microscopic basis for hydrodynamics. degrees in chemistry from the University of Alder extended the reach of simulation. California, Berkeley. While working for a PhD In molecular dynamics, the forces between at the California Institute of Technology in molecules arise from the electronic density; Pasadena, under the physical chemist John these forces can be described only by quan- Kirkwood, he began to use mechanical com- tum mechanics.
  • Studies on Photochemical Reactions of Simple Alkenes

    Studies on Photochemical Reactions of Simple Alkenes

    Title STUDIES ON PHOTOCHEMICAL REACTIONS OF SIMPLE ALKENES Author(s) 井上, 佳久 Citation Issue Date Text Version ETD URL http://hdl.handle.net/11094/1547 DOI rights Note Osaka University Knowledge Archive : OUKA https://ir.library.osaka-u.ac.jp/ Osaka University STUDIESON PHOTOCHEMICAL REACTIONS CF SIMPLE ALKENES YOSHIHISA INOUE OSAKA UNIVERSITY OSAKA, JAPAN JANUARY, 1977 ii Preface The work of thi's•theSis 'was performed under the guiqance of Professor Hiroshi Sakurai at the ZnstituteofScientific and lndustrial Research, Osaka University. I arn deeply grateÅíul to Professor Hiroshi Sakurai for his appro- priate guidance and continuOus encouragernent throughout this work since 1972. : am aiso grateful to Professor Yoshinobu Odaira-who initiated me into the organic photochemistry in 1971-1972. : arn indebted to Assistant Professor Setsuo Takamuku for his invaluable discussions throughout the work. Many thanks are given to Drs. Yoshiki Okarrtoto, Chyongjin Pac, Susumu Toki, and Yasuo Shige- mitsu for their helpful suggestions through the stimulating discussions with me. T would like to express my gratitude to Mr. Kazuyoshi Mori- tsugut Mr. Masahiro Kadohira, and Ms. Yoko Kunitomi for their collabo- rations in the course of experiment. Finally I wish to thank all the members of Sakurai Laboratory for their warm friendship. t- ..<2IZI Yoshihisa Inoue Suita, Osaka January, Z977 iii List of Papers The contents of this thesis are composed of the following papers. 1) Mercury Photosensitized Rbaction of Cycloheptene. Mechanism of Norcarane Formation Y. Tnoue, M. Kadohira, S. Takasnuku, and H. Sakurait Tetrahedron Lett., 459(1974). 2) Vapor-phase Photolysis of cis-- and trans-4i5-Diraethylcyclohexenes Y. rnoue, S.
  • 50 MS10 Abstracts

    50 MS10 Abstracts

    50 MS10 Abstracts IP1 because of physical requirements like objectivity and plas- Diffusion Generated Motion for Large Scale Simu- tic indifference. The latter leads to the multiplicative de- lations of Grain Growth and Recrystallization composition of the strain tensor and asks to consider the plastic tensor as elements of multiplicative matrix group, A polycrystalline material consists of many crystallites which leads to strong geometric nonlinearities. We show called grains that are differentiated by their varying ori- how polyconvexity and time-incremental minimization can entation. These materials are very common, including be used to establish global existence for elastoplastic evo- most metals and ceramics. The properties of the network lutionary systems. of grains making up these materials influence macroscale properties, such as strength and conductivity. Hence, un- Alexander Mielke derstanding the statistics of the grain network and how it Weierstrass Institute for Applied Analysis and Stochastics evolves is of great interest. We describe new, efficient nu- Berlin merical algorithms for simulating with high accuracy on [email protected] uniform grids the motion of grain boundaries in polycrys- tals. These algorithms are related to the level set method, but generate the desired geometric motion of a network IP4 of curves or surfaces (along with the appropriate bound- Gels and Microfluidic Devices ary conditions) by alternating two very simple operations for which fast algorithms already exist: Convolution with a Gels are materials that consist of a solid, crosslinked sys- kernel, and the construction of the signed distance function tem in a fluid solvent. They are over-whelmingly present to a set. Motions that can be treated with these algorithms in biological systems and also occur in many aspects of include grain growth under misorientation dependent sur- materials applications.
  • Revised Group Additivity Values for Enthalpies of Formation (At 298 K) of Carbon– Hydrogen and Carbon–Hydrogen–Oxygen Compounds

    Revised Group Additivity Values for Enthalpies of Formation (At 298 K) of Carbon– Hydrogen and Carbon–Hydrogen–Oxygen Compounds

    Revised Group Additivity Values for Enthalpies of Formation (at 298 K) of Carbon– Hydrogen and Carbon–Hydrogen–Oxygen Compounds Cite as: Journal of Physical and Chemical Reference Data 25, 1411 (1996); https://doi.org/10.1063/1.555988 Submitted: 17 January 1996 . Published Online: 15 October 2009 N. Cohen ARTICLES YOU MAY BE INTERESTED IN Additivity Rules for the Estimation of Molecular Properties. Thermodynamic Properties The Journal of Chemical Physics 29, 546 (1958); https://doi.org/10.1063/1.1744539 Critical Evaluation of Thermochemical Properties of C1–C4 Species: Updated Group- Contributions to Estimate Thermochemical Properties Journal of Physical and Chemical Reference Data 44, 013101 (2015); https:// doi.org/10.1063/1.4902535 Estimation of the Thermodynamic Properties of Hydrocarbons at 298.15 K Journal of Physical and Chemical Reference Data 17, 1637 (1988); https:// doi.org/10.1063/1.555814 Journal of Physical and Chemical Reference Data 25, 1411 (1996); https://doi.org/10.1063/1.555988 25, 1411 © 1996 American Institute of Physics for the National Institute of Standards and Technology. Revised Group Additivity Values for Enthalpies of Formation (at 298 K) of Carbon-Hydrogen and Carbon-Hydrogen-Oxygen Compounds N. Cohen Thermochemical Kinetics Research, 6507 SE 31st Avenue, Portland, Oregon 97202-8627 Received January 17, 1996; revised manuscript received September 4, 1996 A program has been undertaken for the evaluation and revision of group additivity values (GAVs) necessary for predicting, by means of Benson's group additivity method, thermochemical properties of organic molecules. This review reports on the portion of that program dealing with GAVs for enthalpies of formation at 298.15 K (hereinafter abbreviated as 298 K) for carbon-hydrogen and carbon-hydrogen-oxygen compounds.
  • Open Ronald Aungst Thesis 2.Pdf

    Open Ronald Aungst Thesis 2.Pdf

    The Pennsylvania State University The Graduate School Eberly College of Science STEREOSELECTIVE SYNTHESIS OF (Z)-2-ACYL-2-ENALS VIA RETROCYCLOADDITIONS OF 5-ACYL-4-ALKYL-4H-1,3-DIOXINS: APPLICATIONS IN NATURAL PRODUCT SYNTHESIS A Thesis in Chemistry By Ronald A. Aungst, Jr. © 2007 Ronald A. Aungst, Jr. Submitted in Partial Fulfillment of the Requirements for the Degree of Doctor of Philosophy August 2007 The thesis of Ronald A. Aungst, Jr., was reviewed and approved* by the following: Raymond L. Funk Professor of Chemistry Thesis Advisor Chair of Committee Steven M. Weinreb Russell and Mildred Marker Professor Of Natural Products Chemistry Kenneth S. Feldman Professor of Chemistry J. Martin Bollinger, Jr. Associate Professor of Biochemistry and Molecular Biology Associate Professor of Chemistry Ayusman Sen Professor of Chemistry Head of Chemistry *Signatures are on file in the Graduate School ABSTRACT Reported herein are several approaches for the synthesis of substituted acrolein derivatives via the retrocycloaddition of substituted 4H-1,3-dioxins. Upon thermal or Lewis acid mediated retro hetero Diels-Alder reactions of these substrates, an appropriately substituted acrolein derivative is generated (stereoselectively in most cases) which can be utilized as a substrate for a variety of cycloaddition reactions. These cycloadditions, including Diels-Alder, hetero Diels-Alder, and [4 + 3], have provided access to several ring systems with excellent control over regio- and stereoselectivity. A strategy for the stereocontrolled synthesis of (Z)-2-acylenals has been developed through utilization of a retrocycloaddition reaction of 5-acyl-4-alkyl-4H- 1,3-dioxins. This approach has provided concise synthetic routes to several natural products containing the 5-acyl-2H-3,4-dihydropyran substructure.
  • The Early Years of Quantum Monte Carlo (1): the Ground State

    The Early Years of Quantum Monte Carlo (1): the Ground State

    The Early Years of Quantum Monte Carlo (1): the Ground State Michel Mareschal1,2, Physics Department, ULB , Bruxelles, Belgium Introduction In this article we shall relate the history of the implementation of the quantum many-body problem on computers, and, more precisely, the usage of random numbers to that effect, known as the Quantum Monte Carlo method. The probabilistic nature of quantum mechanics should have made it very natural to rely on the usage of (pseudo-) random numbers to solve problems in quantum mechanics, whenever an analytical solution is out of range. And indeed, very rapidly after the appearance of electronic machines in the late forties, several suggestions were made by the leading scientists of the time , - like Fermi, Von Neumann, Ulam, Feynman,..etc- which would reduce the solution of the Schrödinger equation to a stochastic or statistical problem which , in turn, could be amenable to a direct modelling on a computer. More than 70 years have now passed and it has been witnessed that, despite an enormous increase of the computing power available, quantum Monte Carlo has needed a long time and much technical progresses to succeed while numerical quantum dynamics mostly remains out of range at the present time. Using traditional methods for the implementation of quantum mechanics on computers has often proven inefficient, so that new algorithms needed to be developed. This is very much in contrast with what happened for classical systems. At the end of the fifties, the two main methods of classical molecular simulation, Monte Carlo and Molecular Dynamics, had been invented and an impressively rapid development was going to take place in the following years: this has been described in previous works [Mareschal,2018] [Battimelli,2018].
  • United States Patent (19) 11 Patent Number: 4,880,764 Imai Et Al

    United States Patent (19) 11 Patent Number: 4,880,764 Imai Et Al

    United States Patent (19) 11 Patent Number: 4,880,764 Imai et al. (45) Date of Patent: "k Nov. 14, 1989 54 DEHYDROGENATION CATALYST AND 3,931,054 1/1976 Lester .................................. 502/332 PROCESS 3,936,395 2/1976 Hayes ....... ... 252/466 4,003,852 1/1977 Hayes ....... ... 252/466 (75) Inventors: Tamotsu Imai, Mt. Prospect; Hayim 4,104,317 8/1978 Antos ....... ... 585/434 Abrevaya, Wilmette, both of Ill, Y 4,672,146 6/1987 Abrevaya. ... 585/660 4,716, 143 12/1987 Inai .......... ... 585/660 73 Assignee: UOP, Des Plaines, Ill. 4,786,625 1/1988 Imai et al. ... 585/660 Notice: The portion of the term of this patent 4,827,072 5/1989 Imai .......... ... 585/443 subsequent to Nov. 22, 2005 has been Primary Examiner-Asok Pal disclaimed. 57 ABSTRACT Appl. No.: 21 289,137 A novel catalytic composite and a process of its use is 22 Fied: Dec. 23, 1988 disclosed. The catalyst comprises a platinum group metal component, a first modifier component selected Related U.S. Application Data from Group IA and IIA elements of the Periodic Table, 60 Continuation-in-part of Ser. No. 221,977, Jul. 20, 1988, a second modifier components selected from the group Pat. No. 4,827,072, which is a division of Ser. No. of elements consisting of palladium, iridum, and os 31,882, Dec. 11, 1987, Pat. No. 4,786,625, which is a mium, and a third modifier component selected from continuation-in-part of Ser. No. 18,541, Feb. 25, 1987, the elements of Group IVA of the Peridoic Table of the Pat.
  • NINETEENTH NATIONAL ORGANIC CHEMISTRY SYMPOSIUM of The

    NINETEENTH NATIONAL ORGANIC CHEMISTRY SYMPOSIUM of The

    NINETEENTH NATIONAL ORGANIC CHEMISTRY SYMPOSIUM of the AMERICAN CHEMICAL SOCIETY AUSPICES OF THE DIVISION OF ORGANIC CHEMISTRY AND THE ARIZONA STATE UNIVERSITY * June 13-17,1965 Tempe, Arizona NINETEENTH NATIONAL ORGANIC CHEMISTRY SYMPOSIUM of the . AMERICAN CHEMICAL SOCIETY * Registration: Gammage Auditorium and Palo Verde Hall Sunday June 13 - Thursday June 17 Meetings: Gammage Auditorium G. Biichi J. F. Bunnett E. J. Corey W. G. Dauben W. Herz H. Muxfeldt J. D. Roberts M. Stiles G. Stork H. H. Wasserman K. B. Wiberg 'j I Program Monday, June 13 Registration: Gammage Auditorium and Palo Verde Halls Meetings: Gammage Auditorium 10:00 A.M. Welcome WILLIAM J. BURKE, Vice­ President, Arizona State University. Re­ sponse, T. L. CAIRNS, Chairman, Division of Organic Chemistry, ACS 10:30 A.M. E. J. COREY, "New Methods for the Construction of Complex Molecules." 11:30 A.M. Discussion of Paper 1 2:00 P.M. HARRY H. WASSERMAN, "The Oxi­ dation of Heterocyclic Systems by Mole­ cular Oxygen." 3:00 P.M. Discussion of Paper 2 3:30 P.M. WILLIAM G. DAUBEN, "Some As­ pects of the Photochemistry of Conju­ gated Dienes." 4:30 P.M. Discussion of Paper 3 Tuesday, June 15 9:00A.M. GILBERT STORK, "Progress ill Syn­ thetic Organic Chemistry." 10:00 A.M. Discussion of Paper 4 10:30 A.M. HANS MUXFELDT, "Total Synthesis of Tetracycline Antibiotics." 11:30 A.M. Discussion of Paper 5 8:00 P.M. ARTHUR C. COPE, Roger Adams Award Address, "Resolution and Prop­ erties of trans Cyclic Olefins; Transition Metal Complexes with Organic Com­ pounds." Wednesday, June 16 9:00A.M.