We report infrared (IR) spectroscopic measurements of carbon monoxide (CO) at high pressures. Although CO is one of the simplest heteronuclear diatomic molecules, it displays surprisingly complex behavior at high pressures and has been the subject of several studies [1-5]. IR spectroscopic studies of high pressures phases of CO provide data complementing results from previous studies and elucidating the nature of these phases. Though a well-known and widely utilized diagnostic of molecular systems, IR spectroscopy presents several experimental challenges to high pressure diamond anvil cell research. We present measurements of the IR absorption bands of CO at high pressures and experimentally illustrate the crucial importance of accurate normalization of IR spectra specially within regions of strong absorptions in diamond.

We review concurrent multiscale simulations of dynamic and temperature-dependent processes found in nanomechanical systems coupled to larger scale surroundings. We focus on the behavior of sub-micron Micro-Electro-Mechanical Systems (MEMS), especially microresonators. These systems are often called NEMS, for Nano-Electro-Mechanical Systems. The coupling of length scales methodology we have developed for MEMS employs an atomistic description of small but key regions of the system, consisting of millions of atoms, coupled concurrently to a finite element model of the periphery. The model, Coarse-Grained Molecular Dynamics (CGMD), builds a generalized finite element formalism from the underlying atomistic physics in order to ensure a smooth coupling between regions governed by different length scales. The result is a model that accurately describes the behavior of the mechanical components of MEMS down to the atomic scale.

Energetic oxetane polymers have shown promise as performance-enhancing ingredients in gun and missile propellants. In order to correctly predict the performance of energetic materials containing these polymers, it is important to have accurate, experimentally determined values for the polymer heats of formation ({Delta}H{sub f}). In support of a theoretical study on gun propellant performance, heats of combustion were experimentally determined for a series of oxetane polymers and monomers (see below) using combustion calorimetry, and from these, {Delta}H{sub f} values were calculated. Polymers included BAMO/AMMO, BAMO/NMMO (polyol and TPE), and BNMO/NMMO mixtures. In order to calculate the {Delta}H{sub f} of the polymers from heat of combustion data, a number of assumptions were made regarding the polymer structure and molecular weight. A comparison of the {Delta}H{sub f} values for the monomers and polymers were made, and these values were compared to heats of formation measured elsewhere.

We have conducted low energy X-ray spectroscopy of ion/surface interactions with superconducting tunnel junction (STJ) detectors. The STJ detectors (Nb-Al-AlOx-Al-Nb) developed at the Lawrence Livermore National Laboratory have a high energy resolution and a high count-rate capability. The detectors are operated in an adiabatic demagnetization refrigerator with 60 mK base temperature at the end of a 40 cm long cold finger, which can be inserted into a UHV sample chamber connected to an ion source. We have studied the interaction of Ar{sup 9+}, O{sup 7+}, N{sup 6+} and C{sup 5+} with various targets (Au, SiH and SiO{sub 2}) at a kinetic energy of 10 keV/q. The resolution of 12-15 eV below 1 keV allows the different satellite lines emitted by these ions to be separated.

The centrality dependence of the charged multiplicity, transverse energy, and elliptic flow coefficient is studied in a hydrodynamic model, using a variety of different initializations which model the initial energy or entropy production process as a hard or soft process, respectively. While the charged multiplicity depends strongly on the chosen initialization, the p{sub T}-integrated elliptic flow for charged particles as a function of charged particle multiplicity and the p{sub T}-differential elliptic flow for charged particles in minimum bias events turn out to be almost independent of the initialization.

The objectives of this report are: to demonstrate complete CSSX process flowsheet (proof of concept)--decontamination factor {ge} 40,000, and concentration factor {approx}15; Scientific and technical issues evaluated--stage efficiency, temperature control, hydraulic performance, long time (multi-day) operation, short-term shutdown, effect of solids, and recovery from Cs moving through strip section.

A precision measurement of the anomalous g value, a{sub {mu}}=(g-2)/2, for the positive muon has been made using high intensity protons available at the Brookhaven AGS. The result based on the 1999 data a{sub {mu}}=11659202(14)(6) x 10{sup 10} (1.3ppm) is in good agreement with previous measurements and has an error one third that of the combined previous data. The current theoretical value from the standard model is a{sub {mu}} (SM)=11659159.6(6.7) x 10{sup 10} (0.57 ppm) and differ by over 2.5 standard deviation with experiment. Issues with reducing systematic errors and enhancing the injection and storage efficiencies are discussed.

None

An integrated code system consisting of RELAP5-3D and a multiphase CFD program has been created through the use of a generic semi-implicit coupling algorithm. Unlike previous CFD coupling work, this coupling scheme is numerically stable provided the material Courant limit is not violated in RELAP5-3D or at the coupling locations. The basis for the coupling scheme and details regarding the unique features associated with the application of this technique to a four-field CFD program are presented. Finally, the results of a verification problem are presented. The coupled code system is shown to yield accurate and numerically stable results.

Semiconductor bulk crystals and multilayer structures with controlled isotopic composition have attracted much scientific and technical interest in the past few years. Isotopic composition affects a large number of physical properties, including phonon energies and lifetimes, bandgaps, the thermal conductivity and expansion coefficient and spin-related effects. Isotope superlattices are ideal media for self-diffusion studies. In combination with neutron transmutation doping, isotope control offers a novel approach to metal-insulator transition studies. Spintronics, quantum computing and nanoparticle science are emerging fields using isotope control.

Coherent vector meson production in peripheral nucleus-nucleus collisions is discussed. These interactions may occur for impact parameters much larger than the sum of the nuclear radii. Since the vector meson production is always localized to one of the nuclei, the system acts as a two-source interferometer in the transverse plane. By tagging the outgoing nuclei for Coulomb dissociation it is possible to obtain a measure of the impact parameter and thus the source separation in the interferometer. This is of particular interest since the life-time of the vector mesons are generally much shorter than the impact parameters of the collisions.

The Multi-Agency Radiation Survey and Site Investigation Manual (MARSSIM) provides a coherent, technically defensible process for establishing that exposed surfaces satisfy site cleanup requirements. Unfortunately, many sites have complications that challenge a direct application of MARSSIM. Example complications include Record of Decision (ROD) requirements that are not MARSSIM-friendly, the potential for subsurface contamination, and incomplete characterization information. These types of complications are typically the rule, rather than the exception, for sites undergoing radiologically-driven remediation and closure. One such site is the Formerly Utilized Sites Remedial Action Program (FUSRAP) Linde site in Tonawanda, New York. Cleanup of the site is currently underway. The Linde site presented a number of challenges to designing and implementing a closure strategy consistent with MARSSIM. This paper discusses some of the closure issues confronted by the U.S. Army Corps of Engineers Buffalo District at the Linde site, and describes how MARSSIM protocols were adapted to address these issues.

The synthesis of oxime-linked mucin mimics was accomplished via the incorporation of multiple ketone residues into a peptide followed by reaction with aminooxy sugars corresponding to the tumor-related T{sub N} and sialyl T{sub N} (ST{sub N}) antigens.

The Particle Cleanliness Validation System (PCVS) is a combination of a surface particle collection tool and a microscope based data, reduction system for determining the particle cleanliness of mechanical and optical surfaces at LLNL. Livermore is currently constructing the National Ignition Facility (NIF), a large 192 beam laser system for studying fusion physics. The laser is entirely enclosed. in aluminum and stainless steel vessels containing several environments; air, argon, and vacuum. It contains uncoated optics as well as hard dielectric coated and softer solgel coated optics which are, to varying degrees, sensitive to opaque particles, translucent particles, and molecular contamination. To quantify the particulate matter on structural surfaces during vendor cleaning and installation, a novel instrument has been developed to-both collect surface particles and to quantify the number and size distribution of these particles. The particles are collected on membrane filter paper which is ''swiped'' on a test surface for a proscribed distance to collect sufficient particles to significantly exceed the cleanliness of the filter paper. The swipe paper is then placed into a cassette for protection from further. contamination and transported to a microscope with x-y motorized stage and image analysis software, The surface of the swipe paper is …

Spatial and temporal coherence is a fundamental property of laser beams. This peculiar quality is a problem for laser fusion because it induces spatial non uniformities of the laser intensity in the focal spot and it generates coherent coupling between the electromagnetic laser wave and the plasma waves. In the past many years, it has been shown that laser beam smoothing using different techniques (random phase plate, smoothing by spectral dispersion, polarization smoothing, ...) can reduce parametric and hydrodynamic instabilities which are detrimental processes to Inertial Confinement Fusion (ICF). More recently, it has been predicted theoretically and numerically that the laser beam coherence properties can be modified by the propagation of the laser beam through an underdense plasma. Recent experiments with the six-beam LULI laser facility demonstrate the effectiveness of this process through different diagnostics, give insight on its origin, and show some of its consequences on parametric instabilities.

We report recent application experiments on the LLNL COMET tabletop facility using the picosecond, 14.7 nm Ni-like Pd x-ray laser. This work includes measurements of a laser-produced plasma density profile with a diffraction grating interferometer.

We describe progress on the issue of pathological elastic wave reflection in atomistic and multiscale simulation. First we briefly review Coarse-Grained Molecular Dynamics (CGMD). Originally CGMD was formulated as a Hamiltonian system in which energy is conserved. This formulation is useful for many applications, but recently CGMD has been extended to include generalized Langevin forces. Here we describe how Langevin dynamics arise naturally in CGMD, and we examine the implication for elastic wave scattering.

The use of sprayed flammable fluids as solvents in dissolution and cleaning processes demand detailed understanding of ignition and fire hazards associated with these applications. When it is not feasible to inert the atmosphere in which the spraying process takes place, then elimination of all possible ignition sources must be done. If operators are involved in the process, the potential for human static build-up and ultimate discharge is finite, and it is nearly impossible to eliminate. The specific application discussed in this paper involved the use of heated Dimethyl Sulfoxide (DMSO) to dissolve high explosives (HE). Search for properties of DMSO yielded data on flammability limits and flash point, but there was no published information pertaining to the minimum energy for electrical arc ignition. Due to the sensitivity of this procedure, The Hazards Control Department of Lawrence Livermore National Laboratory (LLNL) was tasked to determine the minimum ignition energy of DMSO aerosol and vapor an experimental investigation was thus initiated. Because there were no electrical sources in spray chamber, Human Electro-Static Discharge (HESD) was the only potential ignition source. Consequently, the electrostatic generators required for this investigation were designed to produce electrostatic arcs with the defined voltage and current pulse …

Sapphire, a common optical window material used in shock-compression studies, displays significant shock-induced optical emission and extinction. It is desirable to quantify such non-ideal window behavior to enhance the usefulness of sapphire in optical studies of opaque shock-compressed samples, such as metals. At the highest stresses we can achieve with a two-stage gas gun it is technically very difficult to study the optical properties of sapphire without the aid of some opaque backing material, hence one is invariably compelled to deconvolve the optical effects of the opaque surface and the sapphire. In an effort to optimize this deconvolution process, we have constructed sapphire/thin-film/sapphire samples using two basic types of thin films: one optimized to emit copious optical radiation (the hot-film sample), the other designed to yield minimal emission (the cold-film sample). This sample geometry makes it easy to maintain the same steady shock-stress in the sapphire window (255 GPa in our case) while varying the window/film interface temperature. A six-channel time-resolved optical pyrometer is used to measure the emission from the sample assemblies. Two different sapphire crystal orientations were evaluated. We also comment on finite thermal conductivity effects of the thin-film geometry on the interpretation of our data.

This paper addresses the question of how to handle irreducible regions during optimization, which has become even more relevant for contemporary processors since recent VLIW-like architectures highly rely on instruction scheduling. The contributions of this paper are twofold. First, a method of optimized node splitting to transform irreducible regions of control flow into reducible regions is derived. This method is superior to approaches previously published since it reduces the number of replicated nodes by comparison. Second, three methods that handle regions of irreducible control flow are evaluated with respect to their impact on compiler optimizations: traditional and optimized node splitting as well as loop analysis through DJ graphs. Measurements show improvements of 1-40% for these methods of handling irreducible loop over the unoptimized case.

The effort to define guidance for authentication of software for arms control and nuclear material transparency measurements draws on a variety of disciplines and has involved synthesizing established criteria and practices with newer methods. Challenges include the need to protect classified information that the software manipulates as well as deal with the rapid pace of innovation in the technology of nuclear material monitoring. The resulting guidance will shape the design of future systems and inform the process of authentication of instruments now being developed. This paper explores the technical issues underlying the guidance and presents its major tenets.

Significant changes in materials properties of siloxane based polymers can be obtained by the addition of inorganic fillers. In silica-filled polydimethylsiloxane (PDMS) based composites the mechanism of this reinforcing behavior is presumably hydrogen bonding between surface hydroxyls and backbone siloxane species. We have chosen to investigate in detail the effect of chemisorbed and physisorbed water on the interfacial structure and dynamics in silica-filled PDMS based composites. Toward this end, we have combined molecular dynamics simulations and experimental studies employing DMA and Nh4R analysis. Our results suggest that the polymer-silica contact distance and the mobility of interfacial polymer chains significantly decreased as the hydration level at the interface was reduced. The reduced mobility of the PDMS chains in the interfacial domain reduced the overall, bulk, motional properties of the polymer, thus causing an effective ''stiffening'' of the polymer matrix. The role of the long-ranged Coulombic interactions on the structural features and chain dynamics of the polymer were also examined. Both are found to be strongly influenced by the electrostatic interactions as identified by the bond orientation time correlation function and local density distribution functions. These results have important implications for the design of nanocomposite silica-siloxane materials.

Materials properties measurements are made for the RDX-based explosive, PBXN-109, and initial ALE3D model predictions are given for the cookoff temperature in a U.S. Navy test. This work is part of an effort in the U.S. Navy and Department of Energy (DOE) laboratories to understand the thermal explosion behavior of this material. Benchmark cookoff experiments are being performed by the U.S. Navy to validate DOE materials models and computer codes. The ALE3D computer code can model the coupled thermal, mechanical, and chemical behavior of heating, ignition, and explosion in cookoff tests. In our application, a standard three-step step model is selected for the chemical kinetics. The strength behavior of the solid constituents is represented by a Steinberg-Guinan model while polynomial and gamma-law expressions are used for the Equation Of State (EOS) for the solid and gas species, respectively. Materials characterization measurements are given for thermal expansion, heat capacity, shear modulus, bulk modulus, and One-Dimensional-Time-to-Explosion (ODTX). These measurements and those of the other project participants are used to determine parameters in the ALE3D chemical, mechanical, and thermal models. Time-dependent, two-dimensional results are given for the temperature and material expansion. The results show predicted cookoff temperatures slightly higher than the measured values.

The selling of weapons-related nuclear knowledge by Russian scientists for economic gain constitutes a threat to US national security. Some estimate that the number of Russian scientists seeking permanent employment abroad constitute five to ten percent of all researchers who have left the field of science. And, there is concern that those who have left are ''the better minds.'' Moreover, the issue of brain drain concerns not only those who move abroad permanently, but those who still reside in Russia and travel abroad to sell their knowledge. Of particular concern to the US is the potential sale of WMD knowledge by some. To ''mitigate the risk that economic difficulties...might create the temptation for individuals or institutes to sell expertise to countries of proliferation concern and terrorist organizations,'' the Department of Energy launched a Nuclear Cities Initiative (NCI) in 1998 with the goal of creating commercial jobs and economic diversification in the ten closed cities that form the core of Russia's nuclear weapons complex to accommodate the loss of employment in the nuclear weapons industry. However, unless Russia opens access to the areas of its closed cities that are, or could become, involved in commercial activities-while of course carefully controlling access …