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Chemical Technology Division ANL-88-19 Chemical Technology Division Annual Technical Report 1987 pnneNational Laboratory rated by The Universily of Chicago for the U. S. Department of Eneigy under Contract W-31 -1 OQ-Eng-38 Cover Description 1. Geometric relationship be- tween M+ and AX4" tetra- hedron derived from molecular dynamics calcu- lations of a complexing ionic liquid similar to tetrachloroaluminate. 2. Gas chromatograph/matrix isolation infrared spectrom- eter, which is being used for analysis of organics in solid waste. 3. Eight-cell stack of mono- lithic solid oxide fuel cells. 4. Geyser at Yellowstone National Park under investi- gation to gain better under- standing of the water/rock interactions in active hydro- thermal systems. 5. Facilities for large-scale etectrorefining of simulated fuel for the Integral Fast Reactor. This report was prepared as an account of work sponsored by an agency of the United States Government. Neither the United States Government nor any agency thereof, nor any of their Disclaimer employees, makes any warranty, express or implied, or assumes any legal liability or responsi- bility for the accuracy, completeness, or usefulness of any information, apparatus, product, or process disclosed, or represents that its use would not infringe privately owned rights. Reference herein to any specific commercial product, process, or service by trade name, trademark, manu- facturer, or otherwise, does not necessarily constitute or imply its endorsement, recommenda- tion, or favoring by the United States Government or any agency thereof. The views and opinions of authors expressed herein do not necessarily state or reflect those of the United States Govern- ment or any agency thereof. Argonne National Laboratory, with facilities in the states of Illinois and Idaho, is owned by the United States Government, and operated by The University of Chicago under the provisions of a contract with the Department of Energy. Printed in the United States of America Available from National Technical Information Center U. S. Department of Commerce 5285 Port Royal Road Springfield, VA 22161 NTIS price codes Printed copy: A10 Cover design by Argonne Graphic Arts Department Microfiche copy.- A01 Distribution Category: General, Miscellaneous, and Progress Reports (Nuclear) (UC-2) General, Miscellaneous, and Progress Reports (Nonnuclear) (UC-13) ANL—88-19 ANL-88-19 DE88 011588 ARGONNE NATIONAL LABORATORY 9700 South Cass Avenue Argonne, IL 60439 CHEMICAL TECHNOLOGY DIVISION ANNUAL TECHNICAL REPORT 1987 M. J. Steindler Division Director P. A. Nelson Deputy Division Director C. E. Johnson Associate Division Director May 1988 Previous reoorts in this series ANL-87-19 January-December 1986 ANL-86-14 January-December 1985 ANL-85-9 January-December 1984 MASTER ANL-34-26 January-December 1983 . vF TABLE OF CONTENTS Page ABSTRACT 1 SUMMARY 1 I. BATTERY RESEARCH AND DEVELOPMENT 15 A. Molten-Electrolyte Cell Research 15 B. Glass-Electrolyte Research 19 C. Engineering Development of Li-Alloy/FeS Batteries 23 D. Electric and Hybrid Vehicle Battery Support 24 1. Aqueous Electric-Vehicle Batteries 24 2. Fuel Cell/Battery Powered Bus System 25 E. Performance and Life Evaluations 26 1. Sodium/Sulfur Technology 26 2. Zinc/Bromine Technology 26 3. Advanced Lead-Acid Technology 27 4. Advanced Nickel/Iron Technology 27 F. Post-Test Analyses of Battery Cells 27 1. Sodium/Sulfur Cells 28 2. Lead-Acid Modules 29 3. Lithium-Alloy/Iron Sulfide Cells 31 G. Modeling and Analyses 31 II. ADVANCED FUEL CELL DEVELOPMENT 33 A. Molten Carbonate Fuel Cell Development 33 1. Materials Studies 33 2. Development of Fabrication Techniques 34 3. Cell Testing 37 B. Technical Support 39 C. Solid Oxide Fuel Cell Development 41 D. Analysis of Fuel Cell Systems 45 in. FOSSIL FUEL RESEARCH 48 A. Fluidized-Bed Combustion Studies 48 1. Removal of Alkali from Hot Off-Gas 48 2. Atmospheric Fluidized-Bed Cogeneration Air Heater Experiment 50 3. Metal Wastage in Fluidized-Bed Combustors 53 4. Char Reactivity Studies 53 in TABLE OF CONTENTS (contd) Page B. Magnetohydrodynamic Heat and Seed Recovery and Slagging Combustion 54 1. Thermal Radiation in MHD Systems 55 2. Interface Analysis 55 3. Materials Studies 56 4. Particle Evolution 56 5. Fouling of Steam Heaters by Seed and Ash 56 6. Slagging Combustion Studies 57 C. Magnetohydrostatic Separation of Coal Macerals 59 D. Physical and Chemical Nature of Deposits 59 IV. STEEL INDUSTRY/FEDERAL LABORATORIES RESEARCH INITIATIVE 62 A. Electromagnetic Casting of Steel 62 1. Levitation Experiments , 62 2. Electromagnetic Design 64 3. Feed System Development 65 4. Heat Transfer Analysis 67 5. Sensors and Process Control 70 6. Future Work 70 B. Steel Scrap Beneficiation 70 1. Removal of Copper from Scrap Steel 71 2. Removal of Tin and Other Tramp Elements from Scrap Steel 72 3. Economics of Copper Removal from Scrap Steel 73 4. Future Directions 73 V. MUNICIPAL AND HAZARDOUS WASTE 74 A. Energy from Municipal Waste , 74 B. Hazardous Waste Treatment 77 1. Reactive Metal Wastes 77 2. Hazardous Organic Waste 77 VI. NUCLEAR TECHNOLOGY 80 A. Separation Science and Technology 80 1. TRUEX Technology Base Development 80 2. Process Development for Hanford 85 3. Solvent Extraction Processing of Chloride Salt Waste 86 4. Separation and Purification of wMo 88 IV TABLE OF CONTENTS (contd) Page B. Uranium Metal Electrodeposition 90 C. The Integral Fast Reactor Pyrochemical Process 91 1. Flowsheet Development 92 2. Fuel Dissolution 94 3. Electrorefining Studies 95 4. Waste Management 98 5. Large-Scale Demonstration of Electrorefining 100 D. High-Level Waste/Repository Interactions 101 1. Glass Reaction in Unsaturated Environment 101 2. Actinide Speciation Studies Using Laser-Based Techniques 107 VII. APPLIED PHYSICAL CHEMISTRY 110 A. Fission Product Chemistry 110 1. Downstream Behavior of Volatile Fission Products 110 2. Fission Product Release from Core-Concrete Melts 113 3. Fission Product Behavior in Reactor Accidents 115 B. Metal Fuels Properties 118 1. Thermal Expansion 118 2. Thermal Conductivity 119 3. Phase Behavior 119 C. Fusion-Related Research , 121 1. Characteristics of the LiA102-H20 System 121 2. Modeling of Tritium Transport in Ceramic Breeders 125 3. Design of Blanket Processing System 128 4. Tritium Oxidation Experiment . 129 5. Dosimetry and Damage Analysis 130 VIII. BASIC CHEMISTRY RESEARCH 132 A. Fluid Catalysis 132 1. Soluble Oxide Chemistry 132 2. Homogeneous Phthalocyanine Chemistry 134 3. High-Pressure NMR Studies 136 B. High-Temperature Materials Chemistry 137 1. Measurements on Superconducting Oxides 137 2. Ordered and Associated Solutions 137 3. Calculation of Complex Gas/Condensed-Phase Equilibria in Coal Combustion 142 TABLE OF CONTENTS (contd) Page C. Interfacial Materials Chemistry 142 1. Aqueous Corrosion Research 143 2. Research on Molecular Sieve Materials 147 3. Research on High-Tc Materials 148 D. Thermochemistry 150 1. Thermodynamics of Uranium Compounds: Schoepite and Dehydrated Schoepites 151 2. Thermochemistry of Zeolites and Silicates 153 3. Thermodynamics of "High-Tech" Materials 156 4. Preliminary Calorimetric Studies of Superconducting Mixed Oxides 156 E. Geochemistry of Natural Hydrothermal Systems 157 1. Uranium-Series Disequilibrium Studies 157 2. Fluid Inclusion Analyses 157 3. Relation Between Hydrothermal Activity and Volcanism 159 IX. ANALYTICAL CHEMISTRY LABORATORY 160 X. COMPUTER APPLICATIONS 170 XL ADDENDUM. CHEMICAL TECHNOLOGY DIVISION PUBLICATIONS-1087 172 VI CHEMICAL TECHNOLOGY DIVISION ANNUAL TECHNICAL REPORT 1087 ABSTRACT Highlights of the Chemical Technology (CMT) Division's activities during 1987 are presented. In this period, CMT conducted research and development in the following areas: (1) high-performance batteries— mainly lithium-alloj /metal sulfide and sodium/sulfur; (2) aqueous batter- ies (lead-acid, nickel/iron, etc.); (3) advanced fuel cells with molten carbonate or solid oxide electrolytes; (4) coal utilization, including the heat and seed recovery technology for coal-fired magnetohydrodynamics plants and the technology for fluidized-bed combustion; (5) methods for the electromagnetic continuous casting of steel sheet and for the purifi- cation of ferrous scrap; (6) methods for recovery of energy from municipal waste and techniques for treatment of hazardous organic waste; (7) nuclear technology related to a process for separating and recovering transuranic elements from nuclear waste, the recovery processes for discharged fuel and the uranium blanket in a sodium-cooled fast reactor, and waste management; and (8) physical chemistry of selected materials in environments simulating those of fission and fusion energy systems. The Division also has a program in basic chemistry research in the areas of fluid catalysis for converting small molecules to desired products; materials chemistry for liquids and vapors at high temperatures; interfacial processes of importance to corrosion science, high-temper»,ture superconductivity, and catalysis; the thermochemistry of various minerals; and the geochemical processes responsible for trace- element migration within the earth's crust. The Division continued to be the major user of the technical support provided by the Analytical Chemistry Laboratory at ANL. SUMMARY Current programs within CMT are briefly summarized below. These pro- grams are discussed in greater detail in the remainder of the report. 1. Battery Research and Development The Division is engaged in a variety of activities related to the develop- ment of high-performance secondary batteries (lithium/metal
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