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Excitation functions have been measured for complex fragment emission from the compound nucleus ⁹⁸Mo, produced by the reaction of ⁸⁶Kr with ¹²C. Mass asymmetric fission barriers have been obtained by fitting the excitation functions with a transition state formalism. The extracted barriers are ∼ 5.7 MeV higher, on average, than the calculations of the Rotating Finite Range Model (RFRM). These data clearly show an isospin dependence of the conditional barriers when compared with the extracted barriers from ⁹°Mo and ⁹⁴Mo. Eleven different liquid/liquid extractants were synthesized based upon the chelating moieties 3,2-HOPO and 3,4-HOPO; additionally, two liquid/liquid extractants based upon the 1,2-HOPO chelating moiety were obtained for extraction studies. The Pu(IV) extractions, quite surprisingly, yielded results that were very different from the Fe(III) extractions. The first trend remained the same: the 1,2-HOPOs were the best extractants, followed closely by the 3,2-HOPOs, followed by the 3,4-HOPOs; but in these Pu(IV) extractions the 3,4-HOPOs performed much better than in the Fe(III) extractions. 129 refs.

Collections of abstracts of papers published during the previous calendar year in the areas of high energy physics, nuclear sciences, materials science and molecular sciences are presented.

Abstracts of papers published during the previous calendar year, arranged in accordance with the project titles used in the USDOE Schedule 189 Budget Proposals, are presented. The collection of abstracts supplements the listing of papers published in the Schedule 189. The following subject areas are represented: high-energy physics; nuclear physics; basic energy sciences (nuclear science, materials sciences, solid state physics, materials chemistry); molecular, mathematical, and earth sciences (fundamental interactions, processes and techniques, mathematical and computer sciences); environmental research and development; physical and technological studies (characterization, measurement and monitoring); and nuclear research and applications.

This is the FY 1999 Progress Report for the Laboratory Directed Research and Development (LDRD) Program at Los Alamos National Laboratory. It gives an overview of the LDRD Program, summarizes work done on individual research projects, relates the projects to major Laboratory program sponsors, and provides an index to the principal investigators. Project summaries are grouped by their LDRD component: Competency Development, Program Development, and Individual Projects. Within each component, they are further grouped into nine technical categories: (1) materials science, (2) chemistry, (3) mathematics and computational science, (4) atomic, molecular, optical, and plasma physics, fluids, and particle beams, (5) engineering science, (6) instrumentation and diagnostics, (7) geoscience, space science, and astrophysics, (8) nuclear and particle physics, and (9) bioscience.

The Site Environmental Report for Brookhaven National Laboratory for the calendar year 1999, as required by DOE Order 231.1.

Throughout the scientific community, Brookhaven National Laboratory (BNL) is renowned for its leading-edge research in physics, medicine, chemistry, biology, materials, and the environment. BNL is committed to supporting its world-class scientific research with an internationally recognized environmental protection program. The 1999 Site Environmental Report (SER) summarizes the status of the Laboratory's environmental programs and performance, including the steady progress towards cleaning up the site and fully integrating environmental stewardship into all facets of the Laboratory's mission. BNL is located on 5,265 acres of pine barrens in Suffolk County in the center of Long Island, New York. The Laboratory is situated above a sole source aquifer at the headwaters of the Peconic River; therefore, protecting ground and surface water quality is a special concern. Approximately 3,600 acres of the site are undeveloped and serve as habitat for a wide variety of animals and plants, including one New York State endangered species, the tiger salamander, and two New York State threatened species, the banded sunfish and the stiff goldenrod. Monitoring, preserving, and restoring these ecological resources is a high priority for the Laboratory.

The Chemical Engineering Division is one of six divisions within the Engineering Research Directorate at Argonne National Laboratory, one of the U.S. government's oldest and largest research laboratories. The University of Chicago oversees the laboratory on behalf of the U.S. Department of Energy (DOE). Argonne's mission is to conduct basic scientific research, to operate national scientific facilities, to enhance the nation's energy resources, to promote national security, and to develop better ways to manage environmental problems. Argonne has the further responsibility of strengthening the nation's technology base by developing innovative technology and transferring it to industry. The Division is a diverse early-stage engineering organization, specializing in the treatment of spent nuclear fuel, development of advanced electrochemical power sources, and management of both high- and low-level nuclear wastes. Additionally, the Division operates the Analytical Chemistry Laboratory, which provides a broad range of analytical services to Argonne and other organizations. The Division is multidisciplinary. Its people have formal training in chemistry; physics; materials science; and electrical, mechanical, chemical, and nuclear engineering. They are specialists in electrochemistry, ceramics, metallurgy, catalysis, materials characterization, nuclear magnetic resonance, repository science, and the nuclear fuel cycle. Our staff have experience working in and collaborating with university, industry and government research and development laboratories throughout the world. Our wide-ranging expertise finds ready application in solving energy, national security, and environmental problems. Division personnel are frequently called on by governmental and industrial organizations for advice and contributions to problem solving in areas that intersect present and past Division programs and activities. Currently, we are engaged in the development of several technologies of national importance. Included among them are: Advanced lithium-ion and lithium-polymer batteries for transportation and other applications, Fuel cells, including the use of an oxidative reformer with gasoline as the fuel supply, Production and storage technologies critical to the hydrogen economy, Stable nuclear waste forms suitable for storage in a geological repository, Threat attribution and training relative to radioactive dispersal devices (''dirty bombs''), and Aqueous and pyrochemical processes for the disposition of spent nuclear fuel. Other important programs are focused in superconductivity, catalysis, nanotechnology, and nuclear materials. During fiscal year 2003, CMT had an annual operating budget of approximately $36 million. Of that, more than 90% was from DOE and the remainder from other government agencies and private industry. Displayed below is an overview organization chart of the Division. A complete organization chart appears at the end of this report. In this annual report we present an overview of the technical programs together with representative highlights. The report is not intended to be comprehensive or encyclopedic, but to serve as an indication of the condition and status of the Division.

Synchrotron light cna be produced from a relativistic particle beam circulating in a storage ring at extremely high intensity and brilliance over a large spectral region reaching from the far infrared regime to hard x-rays. The particles, either electrons or positrons, radiate as they are deflected in the fields of the storage ring bending magnets or of magnets specially optimized for the production of synchrotron light. The synchrotron light being very intense and well collimated in the forward direction has become a major tool in a large variety of research fields in physics, chemistry, material science, biology, and medicine.

• Absolute zero. Some like it cold
• Boltzmann. The genius of disorder
• Chandra. The journey of a star
• Dimensions. The story behind the scenery
• Euler. A mine of golden formulas
• Faraday. A portrait of the scientist as a young man
• Germain. Sophie's choice
• Harriott. Looking for Mr. Harry
• Ising. A magnetic modesty
• Jacobi. An elliptic thriller
• Kepler. Cannonballs and bee cells
• Landau. The Ten Commandments
• Maxwell. Fiat lux
• Numbers. Prime suspect
• Oppenheimer. An explosive plan
• Pauli. A strange couple
• Quantum. The garden of forking paths
• Rasetti. From atomic nuclei to Cambrian trilobites
• Spallanzani. The uncanny priest
• Touschek. The Lord of the Rings
• Ulam. The art of simulation
• Venus. The cruel goddess
• Weil. The Brahmin of Mathematics
• X-ray. Seeing the invisible
• Yang. Mirror of Deception
• Zwicky. Dark is the sky.

"Science, with its inherent tension between the known and the unknown, is an inexhaustible mine of great stories. Collected here are twenty-six among the most enchanting tales, one for each letter of the alphabet: the main characters are scientists of the highest caliber most of whom, however, are unknown to the general public. This book goes from A to Z. The letter A stands for Abel, the great Norwegian mathematician, here involved in an elliptic thriller about a fundamental theorem of mathematics, while the letter Z refers to Absolute Zero, the ultimate and lowest temperature limit, - 273,15 degrees Celsius, a value that is tremendously cooler than the most remote corner of the Universe: the race to reach this final outpost of coldness is not yet complete, but, similarly to the history books of polar explorations at the beginning of the 20th century, its pages record successes, failures, fierce rivalries and tragic desperations. In between the A and the Z, the other letters of the alphabet are similar to the various stages of a very fascinating journey along the paths of science, a journey in the company of a very unique set of characters as eccentric and peculiar as those in Ulysses by James Joyce: the French astronomer who lost everything, even his mind, to chase the transits of Venus; the caustic Austrian scientist who, perfectly at ease with both the laws of psychoanalysis and quantum mechanics, revealed the hidden secrets of dreams and the periodic table of chemical elements; the young Indian astrophysicist who was the first to understand how a star dies, suffering the ferocious opposition of his mentor for this discovery. Or the Hungarian physicist who struggled with his melancholy in the shadows of the desert of Los Alamos; or the French scholar who was forced to hide her femininity behind a false identity so as to publish fundamental theorems on prime numbers. And so on and so forth. Twenty-six stories, which reveal the most authentic atmosphere of science and the lives of some of its main players: each story can be read in quite a short period of time -- basically the time it takes to get on and off the train between two metro stations. Largely independent from one another, these twenty-six stories make the book a harmonious polyphony of several voices: the reader can invent his/her own very personal order for the chapters simply by ordering the sequence of letters differently. For an elementary law of Mathematics, this can give rise to an astronomically large number of possible books -- all the same, but - then again - all different. This book is therefore the ideal companion for an infinite number of real or metaphoric journeys"--Publisher's website

The last decade witnessed the rapid development and implementation of aberration correction in electron optics, realizing a more-than-70-year-old dream of aberration-free electron microscopy with a spatial resolution below one angstrom [1-9]. With sophisticated aberration correctors, modern electron microscopes now can reveal local structural information unavailable with neutrons and x-rays, such as the local arrangement of atoms, order/disorder, electronic inhomogeneity, bonding states, spin configuration, quantum confinement, and symmetry breaking [10-17]. Aberration correction through multipole-based correctors, as well as the associated improved stability in accelerating voltage, lens supplies, and goniometers in electron microscopes now enables medium-voltage (200-300kV) microscopes to achieve image resolution at or below 0.1nm. Aberration correction not only improves the instrument's spatial resolution but, equally importantly, allows larger objective lens pole-piece gaps to be employed thus realizing the potential of the instrument as a nanoscale property-measurement tool. That is, while retaining high spatial resolution, we can use various sample stages to observe the materials response under various temperature, electric- and magnetic- fields, and atmospheric environments. Such capabilities afford tremendous opportunities to tackle challenging science and technology issues in physics, chemistry, materials science, and biology. The research goal of the electron microscopy group at the Dept. of Condensed Matter Physics and Materials Science and the Center for Functional Nanomaterials, as well as the Institute for Advanced Electron Microscopy, Brookhaven National Laboratory (BNL), is to elucidate the microscopic origin of the physical- and chemical-behavior of materials, and the role of individual, or groups of atoms, especially in their native functional environments. We plan to accomplish this by developing and implementing various quantitative electron microscopy techniques in strongly correlated electron systems and nanostructured materials. As a first step, with the support of Materials Science Division, Office of Basic Energy Science, US Department of Energy, and the New York State Office of Science, Technology, and Academic Research, recently we acquired three aberration-corrected electron microscopes from the three major microscope manufacturers, i.e., JEOL, Hitachi, and FEI. The Hitachi HD2700C is equipped with a probe corrector, the FEI Titan 80-300 has an imaging corrector, while the JEOL2200MCO has both. All the correctors are of the dual-hexapole type, designed and manufactured by CEOS GmbH based on the design due to Rose and Haider [3, 18]. All these three are one-of-a-kind in the US, designed for specialized capabilities in characterizing nanoscale structure. In this chapter, we review the performance of these state-of-the art instruments and the new challenges associated with the improved spatial resolution, including the environment requirements of the laboratory that hosts these instruments. Although each instrument we describe here has its own strengths and drawbacks, it is not our intention to rank them in terms of their performance, especially their spatial resolution in imaging.

We present results of the first measurements of density, shock speed and particle speed in compressed liquid deuterium at pressures in excess in 1 Mbar. We have performed equation of state (EOS) measurements on the principal Hugoniot of liquid deuterium from 0.2 to 2 Mbar. We employ high-resolution radiography to simultaneously measure the compression of the sample. We are also attempting to measure the color temperature of the shocked D2. Key to this effort is the development and implementation of interferometric methods in order to carefully characterized the profile and steadiness of the shock and the level of preheat in the samples. These experiments allow us to differentiate between the accepted EOS model for D2 and a new model which included the effects of molecular dissociation on the EOS.

As a gateway for scientific discovery, the Argonne Leadership Computing Facility (ALCF) works hand in hand with the world's best computational scientists to advance research in a diverse span of scientific domains, ranging from chemistry, applied mathematics, and materials science to engineering physics and life sciences. Sponsored by the U.S. Department of Energy's (DOE) Office of Science, researchers are using the IBM Blue Gene/L supercomputer at the ALCF to study and explore key scientific problems that underlie important challenges facing our society. For instance, a research team at the University of California-San Diego/ SDSC is studying the molecular basis of Parkinson's disease. The researchers plan to use the knowledge they gain to discover new drugs to treat the disease and to identify risk factors for other diseases that are equally prevalent. Likewise, scientists from Pratt & Whitney are using the Blue Gene to understand the complex processes within aircraft engines. Expanding our understanding of jet engine combustors is the secret to improved fuel efficiency and reduced emissions. Lessons learned from the scientific simulations of jet engine combustors have already led Pratt & Whitney to newer designs with unprecedented reductions in emissions, noise, and cost of ownership. ALCF staff members provide in-depth expertise and assistance to those using the Blue Gene/L and optimizing user applications. Both the Catalyst and Applications Performance Engineering and Data Analytics (APEDA) teams support the users projects. In addition to working with scientists running experiments on the Blue Gene/L, we have become a nexus for the broader global community. In partnership with the Mathematics and Computer Science Division at Argonne National Laboratory, we have created an environment where the world's most challenging computational science problems can be addressed. Our expertise in high-end scientific computing enables us to provide guidance for applications that are transitioning to petascale as well as to produce software that facilitates their development, such as the MPICH library, which provides a portable and efficient implementation of the MPI standard--the prevalent programming model for large-scale scientific applications--and the PETSc toolkit that provides a programming paradigm that eases the development of many scientific applications on high-end computers.

Pulsed-laser photoacoustic spectroscopy (PAS) and Fourier-transform nuclear magnetic resonance (NMR) spectroscopy were used to study speciation of actinide(IV) and actinide(VI) ions (Np, Pu, Am) in aqueous carbonate solutions vs pH, carbonate content, actinide content, temperature. PAS focused on Pu(IV) speciation. Stability fields on a pH (8.4 to 12.0) versus total carbonate content (0.003 to 1.0 M) plot for dilute Pu(IV) carbonate species ([Pu]{sub tot} = 1 mM) were mapped. Four plutonium species, with absorption peaks at 486, 492, 500, and 512 nm were found. Loss of a single carbonate ligand does not account for the difference in speciation for the 486 and 492 nm absorption peaks, nor can any of the observed species be identified as colloidal Pu(IV). NMR data have been obtained for UO₂{sup 2+}, PuO₂{sup 2+} and AmO₂{sup 2+}. This report focuses on results for PuO₂{sup 2+}. The ligand exchange reaction between free and coordinated carbonate on the PuO₂(CO₃)₃{sup 4−} systems has been examined by variable temperature ¹³C NMR spectroscopy. In each of the six different PuO₂(CO₃)₃{sup 4−} samples, two NMR signals are present, one for the free carbonate ligand and one for the carbonate ligand coordinated to a paramagnetic plutonium metal center. The single¹³C resonance line for coordinated carbonate is consistent with expectations of a monomeric PuO₂(CO₃)₃{sup 4−} species in solution. A modified Carr-Purcell-Meiboom-Gill NMR pulse sequence was used for determining ligand exchange parameters for paramagnetic actinide complexes. Eyring analysis at standard conditions provided activation parameters of ΔH = 38 KJ/M and ΔS = −60 J/K for the plutonyl triscarbonate system, suggesting an associative transition state for the plutonyl(VI) carbonate complex self-exchange reaction.

Actinide and the Rare Earth materials exhibit many unique and diverse physical, chemical and magnetic properties, in large part because of the complexity of their f electronic structure. This Topical Conference will focus upon the chemistry, physics and materials science in Lanthanide and Actinide materials, driven by 4f and 5f electronic structure. Particular emphasis will be placed upon 4f/5f magnetic structure, surface science and thin film properties. For the actinides, fundamental actinide science and its role in resolving technical challenges posed by actinide materials will be stressed. Both basic and applied experimental approaches, including synchrotron-radiation-based investigations, as well as theoretical modeling and computational simulations, are planned to be part of the Topical Conference. Of particular importance are the issues related to the potential renaissance in Nuclear Fuels, including synthesis, oxidation, corrosion, intermixing, stability in extreme environments, prediction of properties via benchmarked simulations, separation science, environmental impact and disposal of waste products.

• Fundamentals of Adsorption Equilibrium and Kinetics in Microporous Solids.- Measurement of Diffusion in Microporous Solids by Macroscopic Methods.- Diffusion Measurements by NMR Techniques.- Application of IR Spectroscopy, IR Microscopy, and Optical Interference Microscopy to Diffusion in Zeolites.- Investigation of Diffusion in Molecular Sieves by Neutron Scattering Techniques.- Frequency Response Measurements of Diffusion in Microporous Materials.- Positron Emission Profiling: a Study of Hydrocarbon Diffusivity in MFI Zeolites.- Single-File Diffusion in Zeolites.
• (source: Nielsen Book Data)

"Molecular Sieves - Science and Technology" covers, in a comprehensive manner, the science and technology of zeolites and all related microporous and mesoporous materials. Authored by renowned experts, the contributions to this handbook-like series are grouped together topically in such a way that each volume deals with a specific sub-field. Volume 7 is treating fundamentals and analyses of adsorption and diffusion in zeolites including single-file diffusion, i.e. phenomena of basic importance, especially with respect to separation processes and catalysis. Various methods of measuring adsorption and diffusion are described and discussed, i.e. techniques such as chromatographic, gravimetric and barometric uptake and desorption, nuclear magnetic resonance, infrared spectroscopy, interference microscopy, neutron scattering, frequency response as well as proton profiling.
(source: Nielsen Book Data)

A technique known as infrared photodissociation spectroscopy is being used at Argonne to probe the intimate details of how molecules and atoms adsorb onto metal clusters. Clusters of transition metal atoms, produced by laser vaporization of a metal target, are allowed to react with small molecules, producing cluster complexes whose properties mimic those of the small metal-containing particles that make up many industrial catalysts. A powerful infrared laser is used to excite the characteristic vibrations of the atoms or molecules adsorbed on the surfaces of the clusters, causing the complexes to fragment. The resulting photodissociation spectrum is capable of revealing whether the adsorbed molecules have undergone a chemical reaction after sticking to the cluster surface. This techniques has been used to show that methyl alcohol molecules readily adsorb to the surfaces of small iron clusters, but do not undergo further reaction once they are there. This behavior is fundamentally different from that observed on macroscopic iron surfaces, where methyl alcohol readily reacts to form smaller fragment species. It is anticipated that these experiments will contribute to the understanding of particle size effects and their influence on reaction mechanisms and pathways in heterogeneous catalysis systems.

This is the final report of a three-year, Laboratory Directed Research and Development (LDRD) project at the Los Alamos National Laboratory (LANL). Reliable engine re-ignition plays a crucial role in enabling commercial and military aircraft to fly safely at high altitudes. This project addressed research elements critical to the optimization of laser-based igniter. The effort initially involved a collaborative research and development agreement with B.F. Goodrich Aerospace and Laser Fare, Inc. The work involved integrated experiments with theoretical modeling to provide a basic understanding of the chemistry and physics controlling the laser-induced ignition of fuel aerosols produced by turbojet engine injectors. In addition, the authors defined advanced laser igniter configurations that minimize laser packaging size, weight, complexity and power consumption. These innovative ignition concepts were shown to reliably ignite jet fuel aerosols over a broad range of fuel/air mixture and a t fuel temperatures as low as -40 deg F. The demonstrated fuel ignition performance was highly superior to that obtained by the state-of-the-art, laser-spark ignition method utilizing comparable laser energy. The authors also developed a laser-based method that effectively removes optically opaque deposits of fuel hydrocarbon combustion residues from laser window surfaces. Seven patents have been either issued or are pending that resulted from the technology developments within this project.

• Nonrelativistic multi-particle-systems
• Relativistic wave equations
• Relativistic fields
• Appendices.

Advanced Quantum Mechanics, the second volume on quantum mechanics by Franz Schwabl, discusses nonrelativistic multi-particle systems, relativistic wave equations and relativistic fields. As expected in Schwabl's works, the text features a compelling mathematical presentation in which all intermediate steps are derived and where numerous examples for application and exercises help the student to gain a thorough working knowledge of the subject. The treatment of relativistic wave equations and their symmetries and the fundamentals of quantum field theory lay the foundations for advanced studies in solid-state physics, nuclear and elementary particle physics. This text extends and complements Schwabl's introductory Quantum Mechanics, which covers nonrelativistic quantum mechanics and offers a short treatment of the quantization of the radiation field.

Presently, the demand for high quality synchrotron radiation is increasing all over the world. One of the fascinating aspects of this novel tool is the broad range of scientific users interested in synchrotron radiation. They come from physics, chemistry, biology, and medicine, to name just a few. Third generation storage which recently became available for users will by far not be able to satisfy all the beam-time requests. In addition, it is also recognized that long-term scientific efficiency and technological success is heavily dependent on ease of access to a home based facility nearby and continuing fine-tuning of all components of a beam line. Based on the high quality user community in Switzerland and their prospective research activities, the Paul Scherrer Institute, in close collaboration with interested research groups from the Swiss universities and the Swiss Federal Institutes of Technology, has worked out a proposal to build an advanced synchrotron light source in Switzerland, which will come into operation in the year 2001. It has been named SLS as acronym for Swiss Light Source.

No abstract prepared.

No abstract prepared.

• Basic statistical concepts.- Measurement errors.- A though experiment.- The statistical analysis of experimental results.- The presentation of numerical results.- The propagation of errors.- The three basic probability distributions.- The statistics of radioactivity.- Elements from the theory of errors.- Comparison and rejection of measurements.- The method of least squares.- Graphs.- The written report of the results of an experiment.- Appendix 1. Least squares straight line y = + x . The errors in and
• Appendix 2. Dimensional analysis.- Appendix 3. The use of random numbers in finding values of a variable x which are distributed according to a given probability density function f(x).- Appendix 4. Values of fundamental physical constants.- Answers to the problems.- List of programs and code samples.- Index.
• (source: Nielsen Book Data)

• Basic statistical concepts
• Measurement errors
• A though experiment
• The statistical analysis of experimental results
• The presentation of numerical results
• The propagation of errors
• The three basic probability distributions
• The statistics of radioactivity
• Elements from the theory of errors
• Comparison and rejection of measurements
• The method of least squares
• Graphs
• The written report of the results of an experiment
• Appendix 1. Least squares straight line y =α + λ x . The errors in α and λ
• Appendix 2. Dimensional analysis
• Appendix 3. The use of random numbers in finding values of a variable x which are distributed according to a given probability density function f(x)
• Appendix 4. Values of fundamental physical constants
• Answers to the problems
• List of programs and code samples
• Index.

This book is intended as a guide to the analysis and presentation of experimental results. It develops various techniques for the numerical processing of experimental data, using basic statistical methods and the theory of errors. After presenting basic theoretical concepts, the book describes the methods by which the results can be presented, both numerically and graphically. The book is divided into three parts, of roughly equal length, addressing the theory, the analysis of data, and the presentation of results. Examples are given and problems are solved using the Excel, Origin, Python and R software packages. In addition, programs in all four languages are made available to readers, allowing them to use them in analyzing and presenting the results of their own experiments. Subjects are treated at a level appropriate for undergraduate students in the natural sciences, but this book should also appeal to anyone whose work involves dealing with experimental results.
(source: Nielsen Book Data)

The overall scope of this research concerns the development and application of forward and inverse analysis tools for problems in chemical dynamics and chemical kinetics. The chemical dynamics work is specifically associated with relating features in potential surfaces and resultant dynamical behavior. The analogous inverse research aims to provide stable algorithms for extracting potential surfaces from laboratory data. In the case of chemical kinetics, the focus is on the development of systematic means to reduce the complexity of chemical kinetic models. Recent progress in these directions is summarized below.

The purpose of this report is to summarize the activities of the Analytical Chemistry Laboratory (ACL) at Argonne National Laboratory (ANL) for Fiscal Year (FY) 1996. This annual report is the thirteenth for the ACL. It describes effort on continuing and new projects and contributions of the ACL staff to various programs at ANL. The ACL operates in the ANL system as a full-cost-recovery service center, but has a mission that includes a complementary research and development component: The Analytical Chemistry Laboratory will provide high-quality, cost-effective chemical analysis and related technical support to solve research problems of our clients -- Argonne National Laboratory, the Department of Energy, and others -- and will conduct world-class research and development in analytical chemistry and its applications. Because of the diversity of research and development work at ANL, the ACL handles a wide range of analytical chemistry problems. Some routine or standard analyses are done, but the ACL usually works with commercial laboratories if our clients require high-volume, production-type analyses. It is common for ANL programs to generate unique problems that require significant development of methods and adaption of techniques to obtain useful analytical data. Thus, much of the support work done by the ACL is very similar to our applied analytical chemistry research.

The purpose of this report is to summarize the activities of the Analytical Chemistry Laboratory (ACL) at Argonne National Laboratory (ANL) for Fiscal Year (FY) 1997 (October 1996 through September 1997). This annual progress report is the fourteenth in this series for the ACL, and it describes continuing effort on projects, work on new projects, and contributions of the ACL staff to various programs at ANL.

An analytical method is proposed for finding numerical values of binary interaction coefficients for non-polar hydrocarbon mixtures when the Lee-Kesler (LK) equation of state is applied. The method is based on solving simultaneous equations, which are Ploecker`s mixing rules for pseudocritical parameters of a mixture, and the Lee-Kesler equation for the saturation line. For a hydrocarbon mixture, the method allows prediction of κ{sub ij} interaction coefficients (ICs) which are close to values obtained by processing experimental p-v-t data on the saturation line and subsequent averaging. For mixtures of hydrocarbon molecules containing from 2 to 9 carbon atoms, the divergence between calculated and experimentally based ICs is no more than ±0.4%. The possibility of extending application of this method to other non-polar substances is discussed.

• An idea of a philosophical history of plants. 2d ed.
• The anatomy of plants, begun. 1st book : General account of vegetation. 2d ed. 2d book : The anatomy of roots. 2d ed. 3d book : The anatomy of trunks. 2d ed. 4th book : The anatomy of leaves, flowers, fruits and seeds.
• Several lectures read before the Royal Society.

• An idea of a philosophical history of plants ... The second edition.
• The anatomy of plants, begun. With a general account of vegetation, grounded thereupon. The first book. ... The second edition.
• The anatomy of roots; ... With an account of the vegetation of roots, grounded chiefly hereupon. The second book. ... The second edition.
• The anatomy of trunks, with an account of their vegetation. Grounded thereupon. ... The third book. ... The second edition.
• The anatomy of leaves, flowers, fruits and seeds. In four parts. The fourth book.
• Several lectures read before the Royal Society. ... The titles of the following lectures. I. Of the nature, causes, and power of mixture. The second edition. II. Of the luctation arising upon the mixture of several menstruum's with all sorts of bodies. The second edition. III. An essay, of the various proportions, wherein lixivial salts are found in plants. IV. Of the essential and marine salts of plants. V. Of the colours of plants. VI. Of the diversities and causes of tasts [sic]; chiefly in plants. With an appendix, Of the odours of plants. VII. Experiments in consort, upon the solution of salts in water.

A review is given of the properties of a general class of polynomials in the boson operators which were found useful for obtaining the explicit unitary irreducible representations of the unitary group itself, and to show how these same polynomials provide a unified approach for obtaining the explicit solutions to several classic problems in physics and chemistry. 24 references. (JFP)

• 1. A Simple Introduction to Monte Carlo Simulation and Some Specialized Topics
• 1.1 A First Guide to Monte Carlo Sampling
• 1.2 Special Topics
• 1.3 Conclusion
• Appendix. 1.A. Multispin Coding
• References
• Notes Added in Proof
• 2. Recent Developments in the Simulation of Classical Fluids
• 2.1 Some Recent Methodological Developments
• 2.2 Simple Monatomic Fluids
• 2.3 Coulombic Systems
• 2.4 Molecular Liquids
• 2.5 Solutions
• 2.6 Surfaces and Interfaces
• 2.7 Conclusion
• References
• 3. Monte Carlo Studies of Critical and Multicritical Phenomena
• 3.1 Two-Dimensional Lattice-Gas Ising Models
• 3.2 Surfaces and Interfaces
• 3.3 Three-Dimensional Binary-Alloy Ising Models
• 3.4 Potts Models
• 3.5 Continuous Spin Models
• 3.6 Dynamic Critical Behavior
• 3.7 Other Models
• 3.8 Conclusion and Outlook
• References
• 4. Few- and Many-Fermion Problems
• 4.1 Review of the GFMC Method
• 4.2 The Short Time Approximation
• 4.3 The Fermion Problem and the Method of Transient Estimation
• 4.4 The Fixed Node Approximation
• 4.5 An Exact Solution for Few-Fermion Systems
• 4.6 Speculations and Conclusions
• References
• 5. Simulations of Polymer Models
• 5.1 Background
• 5.2 Variants of the Monte Carlo Sampling Techniques
• 5.3 Equilibrium Configurations
• 5.4 Polymer Dynamics
• 5.5 Conclusions and Outlook
• References
• 6. Simulation of Diffusion in Lattice Gases and Related Kinetic Phenomena
• 6.1 General Aspects of Monte Carlo Approaches to Dynamic Phenomena
• 6.2 Diffusion in Lattice-Gas Systems in Equilibrium
• 6.3 Diffusion and Domain Growth in Systems far from Equilibrium
• 6.4 Conclusion
• References
• 7. Roughening and Melting in Two Dimensions
• 7.1 Introductory Remarks
• 7.2 Roughening Transition
• 7.3 Melting Transition
• References
• 8. Monte Carlo Studies of 'Random' Systems
• 8.1 General Introduction
• 8.2 Spin Glasses
• 8.3 Other Systems with Random Interactions
• 8.4 Percolation Theory
• 8.5 Conclusion
• References
• Note Added in Proof
• 9. Monte Carlo Calculations in Lattice Gauge Theories
• 9.1 Lattice Gauge Theories: Fundamental Notions
• 9.2 General Monte Carlo Results for Lattice Gauge Systems
• 9.3 Monte Carlo Determination of Physical Observables
• References
• Additional References with Titles.

Monte Carlo computer simulations are now a standard tool in scientific fields such as condensed-matter physics, including surface-physics and applied-physics problems (metallurgy, diffusion, and segregation, etc.), chemical physics, including studies of solutions, chemical reactions, polymer statistics, etc., and field theory. With the increasing ability of this method to deal with quantum-mechanical problems such as quantum spin systems or many-fermion problems, it will become useful for other questions in the fields of elementary-particle and nuclear physics as well. The large number of recent publications dealing either with applications or further development of some aspects of this method is a clear indication that the scientific community has realized the power and versatility of Monte Carlo simula tions, as well as of related simulation techniques such as "molecular dynamics" and "Langevin dynamics, " which are only briefly mentioned in the present book. With the increasing availability of recent very-high-speed general-purpose computers, many problems become tractable which have so far escaped satisfactory treatment due to prac tical limitations (too small systems had to be chosen, or too short averaging times had to be used). While this approach is admittedly rather expensive, two cheaper alternatives have become available, too: (i) array or vector processors specifical ly suited for wide classes of simulation purposes; (ii) special purpose processors, which are built for a more specific class of problems or, in the extreme case, for the simulation of one single model system.

Toroid detectors have distinct NMR sensitivity and imaging advantages. The magnetic field lines are nearly completely contained within the active volume element of a toroid. This results in high NMR signal sensitivity. In addition, the toroid detector may be placed next to the metallic walls of a containment vessel with minimal signal loss due to magnetic coupling with the metal container. Thus, the toroid detector is ideal for static high pressure or continuous flow monitoring systems. Toroid NMR detectors have been used to follow the hydroformylation of olefins in supercritical fluids under industrial process conditions. Supercritical fluids are potentially ideal media for conducting catalytic reactions that involve gaseous reactants, including H₂, CO, and CO₂. The presence of a single homogeneous reaction phase eliminates the gas-liquid mixing problem of alternative two-phase systems, which can limit process rates and adversely affect hydroformylation product selectivities. A second advantage of toroid NMR detectors is that they exhibit a well-defined gradient in the rf field. This magnetic field gradient can be used for NMR imaging applications. Distance resolutions of 20 μ have been obtained.

• A high performance matrix multiplication algorithm for MPPs.- Iterative moment method for electromagnetic transients in grounding systems on CRAY T3D.- Analysis of crystalline solids by means of a parallel FEM method.- Parallelization strategies for Tree N-body codes.- Numerical solution of stochastic differential equations on transputer network.- Development of a stencil compiler for one-dimensional convolution operators on the CM-5.- Automatic parallelization of the AVL FIRE benchmark for a distributed-memory system.- 2-D cellular automata and short range molecular dynamics programs for simulations on networked workstations and parallel computers.- Pablo-based performance monitoring tool for PVM applications.- Linear algebra computation on parallel machines.- A neural classifier for radar images.- ScaLAPACK: A portable linear algebra library for distributed memory computers - Design issues and performance.- A proposal for a set of parallel basic linear algebra subprograms.- Parallel implementation of a Lagrangian stochastic particle model of turbulent dispersion in fluids.- Reduction of a regular matrix pair (A, B) to block Hessenberg-triangular form.- Parallelization of algorithms for neural networks.- Paradigms for the parallelization of Branch&Bound algorithms.- Three-dimensional version of the Danish Eulerian Model.- A proposal for a Fortran 90 interface for LAPACK.- ScaLAPACK tutorial.- Highly parallel concentrated heterogeneous computing.- Adaptive polynomial preconditioning for the conjugate gradient algorithm.- The IBM parallel engineering and scientific subroutine library.- Some preliminary experiences with sparse BLAS in parallel iterative solvers.- Load balancing in a Network Flow Optimization code.- User-level VSM optimization and its application.- Benchmarking the cache memory effect.- Efficient Jacobi algorithms on multicomputers.- Front tracking: A parallelized approach for internal boundaries and interfaces.- Program generation techniques for the development and maintenance of numerical weather forecast Grid models.- High performance computational chemistry: NWChem and fully distributed parallel applications.- Parallel ab-initio molecular dynamics.- Dynamic domain decomposition and load balancing for parallel simulations of long-chained molecules.- Concurrency in feature analysis.- A parallel iterative solver for almost block-diagonal linear systems.- Distributed general matrix multiply and add for a 2D mesh processor network.- Distributed and parallel computing of short-range molecular dynamics.- Lattice field theory in a parallel environment.- Parallel time independent quantum calculations of atom diatom reactivity.- Parallel oil reservoir simulation.- Formal specification of multicomputers.- Multi-million particle molecular dynamics on MPPs.- Wave propagation in urban microcells: a massively parallel approach using the TLM method.- The NAG Numerical PVM Library.- Cellular automata modeling of snow transport by wind.- Parallel algorithm for mapping of parallel programs into pyramidal multiprocessor.- Data-parallel molecular dynamics with neighbor-lists.- Visualizing astrophysical 3D MHD turbulence.- A parallel sparse QR-factorization algorithm.- Decomposing linear programs for parallel solution.- A parallel computation of the Navier-Stokes equation for the simulation of free surface flows with the volume of fluid method.- Improving the performance of parallel triangularization of a sparse matrix using a reconfigurable multicomputer.- Comparison of two image-space subdivision algorithms for Direct Volume Rendering on distributed-memory multicomputers.- Communication harnesses for transputer systems with tree structure and cube structure.- A thorough investigation of the projector quantum Monte Carlo method using MPP technologies.- Distributed simulation of a set of elastic macro objects.- Parallelization of ab initio molecular dynamics method.- Parallel computations with large atmospheric models.
• (source: Nielsen Book Data)

This book presents the refereed proceedings of the Second International Workshop on Applied Parallel Computing in Physics, Chemistry and Engineering Science, PARA'95, held in Lyngby, Denmark, in August 1995. The 60 revised full papers included have been contributed by physicists, chemists, and engineers, as well as by computer scientists and mathematicians, and document the successful cooperation of different scientific communities in the booming area of computational science and high performance computing. Many widely-used numerical algorithms and their applications on parallel computers are treated in detail.
(source: Nielsen Book Data)

This document overviews the areas of current research at Brookhaven National Laboratory. Technology transfer and the user facilities are discussed. Current topics are presented in the areas of applied physics, chemical science, material science, energy efficiency and conservation, environmental health and mathematics, biosystems and process science, oceanography, and nuclear energy. (GHH)

This document overviews the areas of current research at Brookhaven National Laboratory. Technology transfer and the user facilities are discussed. Current topics are presented in the areas of applied physics, chemical science, material science, energy efficiency and conservation, environmental health and mathematics, biosystems and process science, oceanography, and nuclear energy. (GHH)

AJSE publishes eight issues of rigorous and original contributions in the Engineering (AJSE-Engineering), in Mathematics (AJSE-Mathematics), and in Science (AJSE-Science) disciplines, and along with a Theme / Special Issue on specific topics, previously published as separate volumes.

The ALCF's Early Science Program aims to prepare key applications for the architecture and scale of Mira and to solidify libraries and infrastructure that will pave the way for other future production applications. Two billion core-hours have been allocated to 16 Early Science projects on Mira. The projects, in addition to promising delivery of exciting new science, are all based on state-of-the-art, petascale, parallel applications. The project teams, in collaboration with ALCF staff and IBM, have undertaken intensive efforts to adapt their software to take advantage of Mira's Blue Gene/Q architecture, which, in a number of ways, is a precursor to future high-performance-computing architecture. The Argonne Leadership Computing Facility (ALCF) enables transformative science that solves some of the most difficult challenges in biology, chemistry, energy, climate, materials, physics, and other scientific realms. Users partnering with ALCF staff have reached research milestones previously unattainable, due to the ALCF's world-class supercomputing resources and expertise in computation science. In 2011, the ALCF's commitment to providing outstanding science and leadership-class resources was honored with several prestigious awards. Research on multiscale brain blood flow simulations was named a Gordon Bell Prize finalist. Intrepid, the ALCF's BG/P system, ranked No. 1 on the Graph 500 list for the second consecutive year. The next-generation BG/Q prototype again topped the Green500 list. Skilled experts at the ALCF enable researchers to conduct breakthrough science on the Blue Gene system in key ways. The Catalyst Team matches project PIs with experienced computational scientists to maximize and accelerate research in their specific scientific domains. The Performance Engineering Team facilitates the effective use of applications on the Blue Gene system by assessing and improving the algorithms used by applications and the techniques used to implement those algorithms. The Data Analytics and Visualization Team lends expertise in tools and methods for high-performance, post-processing of large datasets, interactive data exploration, batch visualization, and production visualization. The Operations Team ensures that system hardware and software work reliably and optimally; system tools are matched to the unique system architectures and scale of ALCF resources; the entire system software stack works smoothly together; and I/O performance issues, bug fixes, and requests for system software are addressed. The User Services and Outreach Team offers frontline services and support to existing and potential ALCF users. The team also provides marketing and outreach to users, DOE, and the broader community.

The ASCI Blue-Pacific Sustained Stewardship TeraOp/s computer demonstrated 1.2 TeraOP/s in September 1998. Two thirds of the system was delivered to the Lawrence Livermore National Laboratory in early October 1999 and the remainder in December 1998. Since that time ASCI scientists have been performing ''full-system'' runs of remarkable scientific value in Quantum Chemistry, Biology, Molecular Dynamics, Turbulence, Neutron Transport and Astrophysics. In addition, there has been an intensive ASCI 3D physics simulation development effort. The SST also supports a large production workload. This paper focuses on the architecture of the Blue-Pacific SST, the integration of this platform into a full simulation environment, full-system science runs and a discussion of the operational model for the SST.

The objective of this project is to identify the key physics and chemistry underlying the use of atmospheric pressure plasmas for etching removal of actinides and actinide surrogates. This includes understanding of basic discharge mechanism at atmospheric pressure, gas and surface phase chemistry, and optimization and scale-up effort of atmospheric pressure plasma jet (APPJ).