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At least 289 records · Page 16

Colloidal quantum dots for optoelectronics

Colloidal quantum dots (QDs) are semiconductor nanocrystals that have unique size-tunable optoelectronic properties and are suitable for wet processing. QD research aims to answer fundamental questions about the chemical and physical properties of nanoscale materials and use these tools for technological applications ranging from bio-imaging to quantum optics. At the core of this field is a set of synthetic, processing and analytical methods designed to produce QDs in uniform ensembles that meet the highest performance standards. Here, this Primer reviews QD fabrication methods with a focus on the applications of QDs in printed optoelectronics and quantum optics. After outlining the current state-of-the-art QD syntheses, the experimental and computational analysis of QDs is discussed. These topics are then connected to the methodologies, processes and concepts required for developing QD-based photodetectors, light-emitting devices and quantum optics applications. Special attention is paid to challenges in reproducibility and current limitations of the field, such as the need to balance non-restricted material composition with high performing technology while achieving long-term stability in QD devices under operating conditions. Finally, the ongoing advancement in QD synthesis, precise atomic-level analysis and computational methodologies are highlighted as key drivers towards rational QD design, particularly in understanding how structural changes under loading impact QD properties.

optical materials↗

Elucidating and contrasting the mechanisms for Mg and Ca sulfate ion-pair formation with multi-level embedded quantum mechanics/molecular dynamics simulations

Here, solutions and minerals containing sulfate (SO 4 2- ), and Ca 2+ and Mg 2+ cations, are ubiquitous throughout the lithosphere and are significant components of seawater, thus presenting a prototypical system for the study of strong electrolytes and crystal nucleation mechanisms. However, despite their relative abundance, key questions remain unanswered about the most fundamental atomic-level steps of their mineralization pathways and aqueous dynamics. Here, we carry out enhanced sampling multi-level molecular dynamics (MD) embedded correlated wavefunction theory simulations to elucidate ion-pairing mechanisms for Mg–SO 4 and Ca–SO 4 in concentrated aqueous solution, accurately capturing effects arising from both structural dynamics and electron exchange–correlation. We predict contact-ion-pair formation to be barrierless and highly exoergic for Ca–SO 4 , in agreement with its minimal solubility, whereas for Mg–SO 4 , solvent-shared and contact ion pairs have similar free energies, qualitatively consistent with its higher solubility. Finally, we demonstrate that brief high-temperature pre-equilibration may be utilized to accelerate convergence of free energies in blue-moon-ensemble enhanced-sampling MD.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Uncertainty Quantification for a Multi-phase Carbon Equation of State Model

Many physics models have tunable parameters that are calibrated by matching the model output to experimental or calculated data. However, given that calibration data often contain uncertainty and that different model parameter sets might result in a very similar simulated output for a finite calibration data set, it is advantageous to provide an ensemble of parameter sets that are consistent with the calibration data. Uncertainty quantification (UQ) provides a means to generate such an ensemble in a statistically rigorous fashion. In this work, we perform UQ for a multi-phase equation of state (EOS) model for carbon containing the diamond, graphite, and liquid phases. We use a Bayesian framework for the UQ and introduce a novel strategy for including phase diagram information in the calibration. The method is highly general and accurately reproduces the calibration data without any material-specific prior knowledge of the EOS model parameters.

36 MATERIALS SCIENCE↗

Multiple Reaction Pathways for the Oxygen Evolution Reaction May Contribute to IrO 2 (110)’s High Activity

Density functional theory calculations in conjunction with statistical mechanical arguments are performed on the rutile IrO 2 (110) facet in order to characterize multiple reaction pathways on the surface at the highest active limit (the stoichiometric surface with all metal sites available) and at the lowest active limit (the oxygen-terminated surface). Alternative pathways to the oxygen evolution reaction (OER) are found, with multiple pathways determined at each step of the four proton-coupled electron transfer reaction. Of particular interest is the detailed characterization of a co-adsorption pathway utilizing neighboring, adsorbed O, OH species in order to evolve oxygen; activation energies of this pathway are <0.5 eV and therefore easily surmountable at the high operating potentials of OER. We also determined that surface Ir atoms can potentially participate in deprotonating an OOH* intermediate; the activation energy to this is 0.67 eV on the oxygen-terminated surface. These theoretical findings explain in part the high activity present in iridium oxide catalysts and also provide insight into the mechanistic pathways available on metal oxide catalysts, which may require the concerted interaction of nearest neighbor co-adsorbates to produce chemicals of interest.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Improved chemistry restraints for crystallographic refinement by integrating the Amber force field into Phenix

The refinement of biomolecular crystallographic models relies on geometric restraints to help to address the paucity of experimental data typical in these experiments. Limitations in these restraints can degrade the quality of the resulting atomic models. Here, an integration of the full all-atom Amber molecular-dynamics force field into Phenix crystallographic refinement is presented, which enables more complete modeling of biomolecular chemistry. The advantages of the force field include a carefully derived set of torsion-angle potentials, an extensive and flexible set of atom types, Lennard–Jones treatment of nonbonded interactions and a full treatment of crystalline electrostatics. The new combined method was tested against conventional geometry restraints for over 22 000 protein structures. Structures refined with the new method show substantially improved model quality. On average, Ramachandran and rotamer scores are somewhat better, clashscores and MolProbity scores are significantly improved, and the modeling of electrostatics leads to structures that exhibit more, and more correct, hydrogen bonds than those refined using traditional geometry restraints. In general it is found that model improvements are greatest at lower resolutions, prompting plans to add the Amber target function to real-space refinement for use in electron cryo-microscopy. This work opens the door to the future development of more advanced applications such as Amber -based ensemble refinement, quantum-mechanical representation of active sites and improved geometric restraints for simulated annealing.

59 BASIC BIOLOGICAL SCIENCES↗

A high spectral resolution VLA search for H I absorption towards A496, A1795, and A2584

In this paper, we present the results of a Very Large Array (VLA) search for H I absorption with high spectral resolution (1.6 km/s) towards A496, A1795, A2584, and A2597. These observations are well matched to the properties of cold, optically thick H I clouds, where the line width is given by the width of an individual cloud rather than the dispersion in an ensemble of clouds. We do not detect any H I absorption with narrow linewidths in these clusters. Our limits mainly apply to clouds which are larger than a few tenths parsec-i.e., if the clouds are much smaller than the background radio source and have a low covering factor in velocity space, they could still escape detection. The estimated limits on column density (for clouds in this regime of parameter space) are 2-3 orders of magnitude less than the 10(exp 21)/sq cm required to explain the x-ray absorption seen in some cooling flow clusters. The combination of our high spectral resolution H I absorption searches with the existing lower spectral resolution H I absorption searches and the searches for H I emission makes it unlikely that atomic hydrogen is the dominant component of the cold x-ray absorbing gas in the inter-cloud medium (ICM).

O'Dea, Christopher P.↗

Near-Field Radiative Heat Transfer Eigenmodes

The near-field electromagnetic interaction between nanoscale objects produces enhanced radiative heat transfer that can greatly surpass the limits established by far-field blackbody radiation. Here, we present a theoretical framework to describe the temporal dynamics of the radiative heat transfer in ensembles of nanostructures, which is based on the use of an eigenmode expansion of the equations that govern this process. Using this formalism, we identify the fundamental principles that determine the thermalization of collections of nanostructures, revealing general but often unintuitive dynamics. Overall, our results provide an elegant and precise approach to efficiently analyze the temporal dynamics of the near-field radiative heat transfer in systems containing a large number of nanoparticles.

74 ATOMIC AND MOLECULAR PHYSICS↗

Photoionization Modeling and the K Lines of Iron

We calculate the efficiency of iron K line emission and iron K absorption in photoionized models using a new set of atomic data. These data are more comprehensive than those previously applied to the modeling of iron K lines from photoionized gases, and allow us to systematically examine the behavior of the properties of line emission and absorption as a function of the ionization parameter, density and column density of model constant density clouds. We show that, for example, the net fluorescence yield for the highly charged ions is sensitive to the level population distribution produced by photoionization, and these yields are generally smaller than those predicted assuming the population is according to statistical weight. We demonstrate that the effects of the many strongly damped resonances below the K ionization thresholds conspire to smear the edge, thereby potentially affecting the astrophysical interpretation of absorption features in the 7-9 keV energy band. We show that the centroid of the ensemble of K(alpha) lines, the K(beta) energy, and the ratio of the K(alpha(sub 1)) to K(alpha(sub 2)) components are all diagnostics of the ionization parameter of our model slabs.

Kallman, T. R.↗

Insights into the Mechanism of Methanol Steam Reforming Tandem Reaction over CeO 2 Supported Single-Site Catalysts

We demonstrated how the special synergy between a noble metal single site and neighboring oxygen vacancies provides an "ensemble reaction pool" for high hydrogen generation efficiency and carbon dioxide (CO 2 ) selectivity of a tandem reaction: methanol steam reforming. Specifically, the hydrogen generation rate over single site Ru 1 /CeO 2 catalyst is up to 9360 mol H 2 per mol Ru per hour (579 mL H2 g Ru -1 s -1 ) with 99.5% CO 2 selectivity. Reaction mechanism study showed that the integration of metal single site and O vacancies facilitated the tandem reaction, which consisted of methanol dehydrogenation, water dissociation, and the subsequent water gas shift (WGS) reaction. In addition, the strength of CO adsorption and the reaction activation energy difference between methanol dehydrogenation and WGS reaction play an important role in determining the activity and CO 2 selectivity. Our study paves the way for the further rational design of single site catalysts at the atomic scale. Furthermore, the development of such highly efficient and selective hydrogen evolution systems promises to deliver highly desirable economic and ecological benefits.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Optimized recursion relation for the computation of partition functions in the superconfiguration approach

Partition functions of a canonical ensemble of non-interacting bound electrons are a key ingredient of the super-transition-array approach to the computation of radiative opacity. A few years ago, we published a robust and stable recursion relation for the calculation of such partition functions. In this work, we propose an optimization of the latter method and explain how to implement it in practice. The formalism relies on the evaluation of elementary symmetric polynomials, which opens the way to further improvements.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Physical conditions in photodissociation regions: Application to galactic nuclei

Infrared and sub-millimeter observations are used in a simple procedure to determine average physical properties of the neutral interstellar medium in Galactic photodissociation regions as well as in ensembles of clouds which exist in the nuclei of luminous infrared galaxies. The relevant observations include the Infrared Astronomy Satellite (IRAS) infrared continuum measurements, infrared spectroscopy of the fine-structure lines of SiII 35 microns, OI 63 microns, and CII 158 microns, and the 2.6 mm CO (J=1-0) rotational transition. The diagnostic capabilities of the OI 145 microns line is also addressed. Researchers attribute these emission lines as well as the continuum to the atomic/molecular photodissociation region on the surfaces of molecular clouds which are illuminated by strong ultraviolet fields. They use the theoretical photodissociation region models of Tielens and Hollenbach (1985, Ap. J., 291, 722) to construct simple diagrams which utilize line ratios and line to continuum ratios to determine the average gas density n, the average incident far-ultraviolet flux G sub o, and the temperature of the atomic gas T.

Wolfire, M. G.↗

Citral Hydrogenation over Dilute Alloy Catalysts

Dilute alloy CuPt and NiPt catalysts are studied in the hydrogenation of citral, a model α,β-unsaturated aldehyde. In situ and ex situ characterization is used to demonstrate that the Pt species within these nanoparticles are well dispersed and approach a single atom alloy structure. The distribution of Pt varies between the two host metal systems; under a hydrogen environment, the nanoparticle surface and near-surface region of the NiPt nanoparticles is Pt rich, while the Pt is more uniformly distributed throughout the CuPt nanoparticles. When used for citral hydrogenation reactions, a rate enhancement is observed upon the addition of Pt to the Cu or Ni host catalysts, however this enhancement is determined to be due to the presence of additional metal and not a synergistic effect of the two metals. The Pt structure does, nonetheless, influence the observed selectivity trends. NiPt/SiO 2 catalysts have high selectivity to the unsaturated aldehyde citronellal while the CuPt/SiO 2 catalysts have increased selectivity to unsaturated alcohol products. Further, this increased selectivity is attributed to a combination of hydrogen dissociation over Pt sites and a decrease in size of Cu ensembles due to the presence of Pt, which favors binding and hydrogenation of C=O rather than C=C bonds.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Mechanism and dynamics of fatty acid photodecarboxylase

Photoenzymes are rare biocatalysts driven by absorption of a photon at each catalytic cycle; they inspire development of artificial photoenzymes with valuable activities. Fatty acid photodecarboxylase (FAP) is a natural photoenzyme that has potential applications in the bio-based production of hydrocarbons, yet its mechanism is far from fully understood. RATIONALE To elucidate the mechanism of FAP, we studied the wild-type (WT) enzyme from Chlorella variabilis (CvFAP) and variants with altered active-site residues using a wealth of techniques, including static and time-resolved crystallography and spectroscopy, as well as biochemical and computational approaches. RESULTS A 1.8-Å-resolution CvFAP x-ray crystal structure revealed a dense hydrogen-bonding network positioning the fatty acid carboxyl group in the vicinity of the flavin adenine dinucleotide (FAD) cofactor. Structures solved from free electron laser and low-dose synchrotron x-ray crystal data further highlighted an unusual bent shape of the oxidized flavin chromophore, and showed that the bending angle (14°) did not change upon photon absorption (step 1) or throughout the photocycle. Calculations showed that bending substantially affected the energy levels of the flavin. Structural and spectroscopic analysis of WT and mutant proteins targeting two conserved active-site residues, R451 and C432, demonstrated that both residues were crucial for proper positioning of the substrate and water molecules and for oxidation of the fatty acid carboxylate by 1 FAD* (~300 ps in WT FAP) to form FAD ∙– (step 2). Time-resolved infrared spectroscopy demonstrated that decarboxylation occured quasi-instantaneously upon this forward electron transfer, consistent with barrierless bond cleavage predicted by quantum chemistry calculations and with snapshots obtained by time-resolved crystallography. Transient absorption spectroscopy in H 2 O and D 2 O buffers indicated that back electron transfer from FAD ∙– was coupled to and limited by transfer of an exchangeable proton or hydrogen atom (step 3). Unexpectedly, concomitant with FAD ∙– reoxidation (to a red-shifted form FAD RS ) in 100 ns, most of the CO 2 product was converted, most likely into bicarbonate (as inferred from FTIR spectra of the cryotrapped FAD RS intermediate). Calculations indicated that this catalytic transformation involved an active-site water molecule. Cryo-Fourier transform infrared spectroscopy studies suggested that bicarbonate formation (step 4) was preceded by deprotonation of an arginine residue (step 3). At room temperature, the remaining CO 2 left the protein in 1.5 μs (step 4'). The observation of residual electron density close to C432 in electron density maps derived from time-resolved and cryocrystallography data suggests that this residue may play a role in stabilizing CO 2 and/or bicarbonate. Three routes for alkane formation were identified by quantum chemistry calculations; the one shown in the figure is favored by the ensemble of experimental data. CONCLUSION Finally, we provide a detailed and comprehensive characterization of light-driven hydrocarbon formation by FAP, which uses a remarkably complex mechanism including unique catalytic steps. We anticipate that our results will help to expand the green chemistry toolkit.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Scalable molecular dynamics on CPU and GPU architectures with NAMD

NAMD is a molecular dynamics program designed for high-performance simulations of very large biological objects on CPU- and GPU-based architectures. NAMD offers scalable performance on petascale parallel supercomputers consisting of hundreds of thousands of cores, as well as on inexpensive commodity clusters commonly found in academic environments. It is written in C++ and leans on Charm++ parallel objects for optimal performance on low-latency architectures. NAMD is a versatile, multipurpose code that gathers state-of-the-art algorithms to carry out simulations in apt thermodynamic ensembles, using the widely popular CHARMM, AMBER, OPLS, and GROMOS biomolecular force fields. Here, we review the main features of NAMD that allow both equilibrium and enhanced-sampling molecular dynamics simulations with numerical efficiency. We describe the underlying concepts utilized by NAMD and their implementation, most notably for handling long-range electrostatics; controlling the temperature, pressure, and pH; applying external potentials on tailored grids; leveraging massively parallel resources in multiple-copy simulations; and hybrid quantum-mechanical/molecular-mechanical descriptions. We detail the variety of options offered by NAMD for enhanced-sampling simulations aimed at determining free-energy differences of either alchemical or geometrical transformations and outline their applicability to specific problems. Last, we discuss the roadmap for the development of NAMD and our current efforts toward achieving optimal performance on GPU-based architectures, for pushing back the limitations that have prevented biologically realistic billion-atom objects to be fruitfully simulated, and for making large-scale simulations less expensive and easier to set up, run, and analyze. NAMD is distributed free of charge with its source code at www.ks.uiuc.edu.

high-performance computing↗

Atomistic Studies of Individual Impurities and Impurity Complexes in III-V Semiconductors. Final report

The central hypothesis of our investigation is that reduced symmetries significantly influence the properties of individual impurities and impurity complexes in semiconductors. To disentangle the properties of the local environments of these impurities and impurity complexes from the behavior of an ensemble of impurities, at U. Iowa we performed theoretical calculations of specific local environments and developed the theoretical technology to calculate spin and charge transport through those local environments, in which the contact is a localized probe (scanning tunneling microscopy tip). These calculations were designed to be brought into comparison with experimental measurements made by Prof. Gupta’s group at Ohio State University. The principal environment that we focused on is the (110) surface of GaAs and other III-V semiconductors, because pristine surfaces can be revealed through a natural cleavage plane. We studied how the p-d hybridization of transition-metal dopants is influenced by the energetic location and the local environment’s symmetry-breaking of the d levels, and how the 4f-shell states of rare earth impurities couple to the surroundings. We calculated long-distance properties using tight-binding (linear combination of atomic orbitals, LCAO) Green’s function methods. The spin character of the dopants is often coherent on the time-scale of electronic transport through the region, and so correlations of the spin character of a dopant with that of a spinpolarized STM tip, or another dopant in the vicinity, can influence the measured conductivity from STM. We constructed a robust theory for these effects that can be used to describe quantitatively the measurements made by spin-polarized STM.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Accelerating Biomimetic Solar - Energy Harvesting: Mapping the Interaction Landscape of Plasmonic-Excitonic Hybrid Nanosystems (Final Report)

In general, excitonic and plasmonic nanoscale materials in close proximity show high potential for significant breakthroughs in energy related materials research. The interactions between these two kinds of materials result in coupled optical transitions (plexcitons), distinct from those of both the individual exciton and plasmon as well as from those of the sum of their constituents (synergistic effects). By linking together materials-research and physical-research approaches, this project contributes to a concerted approach on nanomaterials energy research. The project’s overall goal is to accelerate the development of well-defined plexcitonic model systems consisting of carefully engineered plasmonic and excitonic nanomaterial— essential for both gaining a fundamental understanding of plexcitonic nanomaterials and the development of novel design principles for biomimetic solar energy harvesting. During the 3-year project period and the terminal renewal with limited support for a 12-month period, we successfully synthesized and characterized (1) a robust excitonic nanomaterial and (2) a library of plasmonic nanoparticles as well as developed (3) a microfluidic platform for homogenous nanosynthesis as summarized below: (1) Robust Excitonic Nanomaterial. Supramolecular assemblies are Nature’s most successful material system for solar energy harvesting. However, photovoltaic devices based on artificial supramolecular assemblies continue to be stymied by disappointing efficiencies and poor stability. The conceptual failure may lie in current solar cell architectures, which rely on solidifying supramolecular assemblies as an ensemble into a solid matrix, neglecting the intrinsic fragility of the assemblies’ internal structure, thus disrupting or even destroying their delicate optoelectronic properties, that is, delicate Frenkel excitonic properties. Supramolecular assemblies may finally serve as usable light harvesting material systems for solar energy conversion technologies, only if they meet the following criteria: (a) Stability, that is, the fragile structure including its delicate Frenkel excitonic character needs to be stable, (b) Robustness, that is, resistant against elevated and fluctuating temperatures, and (c) Viability for device integration, that is, capable of being immobilized onto solid substrates. Here, by developing a nanocomposite via a tunable, cage-like scaffold design, we successfully provided stable supramolecular nanocomposites, that inhabit robust Frenkel excitons despite harming environmental conditions such as extreme heat stress. (2) Library of Plasmonic Nanoparticles. Naturally, current models describing plasmonic hybrid quantum states—plasmonic hybridizations—parallel those developed for molecular orbitals, equating individual plasmonic nanostructures with “atoms” and the plasmonic nanoassemblies with “molecules.” In analogy to organic synthesis, a suitably robust fabrication method would allow for “atom-like” manipulation of “molecule-like” plasmonic nanoassemblies; of high value for next-generation energy nanotechnologies. Despite this frequent comparison, current plasmonic nanoassembly fabrication methods favor top-down templating over wet-chemical synthesis, however, achieving precise control over nanostructure’s geometry and surface characteristics remain an art and a scientific challenge. The conceptual failure may lie in the current wet-chemical synthesis paradigm, as it relies on the accessibility of a multi-dimensional synthesis parameter space through limited, rather one-dimensional synthesis procedures by employing step-by-step approaches. Solution-based nanoarchitectonics for rational design of precisely built plasmonic nanoassemblies via solution-based fabrication may finally be possible only if multi-dimensional syntheses approaches are available that allow for comprehensive control over the plasmonic nanomaterials’ (a) Structural Properties and (b) Surface Properties. Here, by developing an innovative multidimensional 1,3-propanediol based polyol synthesis, we successfully provided control over the plasmonic building-block’s geometry (size and shape) together with its surface characteristics. Our results present a critical step toward the vision of a “periodic table-like” system for plasmonic materials based on straightforward wet-chemical syntheses for energy nanotechnologies. Developing deliberate modifications on this synthesis, we generated a library of plasmonic nanostructures covering the vast parameter space—opening the door for fundamental investigation of plexcitonic model systems. (3) Microfluidic Platform for Homogenous Nanosynthesis. Control over structural properties of plexcitonic nanocomposites remains a challenge due to current limitations in nanosynthesis techniques. Slight variations in nanostructure’s geometry impact their optoelectronic properties, demanding precise synthesis beyond the capabilities of solution-based (batch) synthesis processes. In contrast, the small, confined liquid volumes used in microfluidics—a reaction technique where the manipulation of fluids takes place in channels with dimensions of tens of micrometers—allows for homogenous synthesis conditions, providing excellent control of the reaction and, as a result, of the materials’ geopmetry and composition. However, thus far, the majority of plexcitonic systems has been developed via batch synthesis. Here, by successfully developing a two-channel microreactor, our microfluidic-supported synthesis approach combines the advantages of both microfluidics and batch platforms, allowing for precise spatio-temporal control over all synthesis parameters opening the possibility for homogenous nanosythnesis of well-defined plexcitonic model systems.

14 SOLAR ENERGY↗

Explore Full Range of QSO/AGN Properties

The goal of the proposal is to perform ISO spectroscopic studies, including data analysis and modeling, of star formation regions using an ensemble of archival space-based data from the Infrared Space Observatory s Long Wavelength Spectrometer and Short Wavelength Spectrometer, but including as well some other spectroscopic databases. Four kinds of regions are considered in the studies: (1) disks around more evolved objects; (2) young, low or high mass pre-main sequence stars in star formation regions; (3) star formation in external, bright IR galaxies; and (4) the galactic center. One prime focus of the program is the OH lines in the far infrared. The program had the following goals: 1) Refine the data analysis of IS0 observations to obtain deeper and better SNR results on selected sources. The IS0 data itself underwent "pipeline 10" reductions in early 2001, and additional "hands-on data reduction packages" were supplied by the IS0 teams in 2001. The Fabry-Perot database is particularly sensitive to noise and slight calibration errors. 2) Model the atomic and molecular line shapes, in particular the OH lines, using revised monte- carlo techniques developed by the SWAS team at the Center for Astrophysics; 3) Attend scientific meetings and workshops; 4) Do E&PO activities related to infrared astrophysics and/or spectroscopy.

Oliversen, Ronald↗

ISO Key Project: Exploring The Full Range of Quasar/AGN Properties

While most of the work on this program has been completed, as previously reported, the portion of the program dealing with the sub topic of ISO LWS data analysis and reduction for the LWS Extragalactic Science Team and its leader, Dr. Howard Smith, is still active. This program in fact continues to generate results, and newly available computer modeling has extended the value of the datasets, As a result the team has requested and been granted an obtained a no-cost extension to this program, through December 31, 2003. The essence of the proposal is to perform ISO spectroscopic studies, including data analysis and modeling, of star formation regions using an ensemble of archival space-based data from the Infrared Space Observatory's Long Wavelength Spectrometer and Short Wavelength Spectrometer, but including as well some other spectroscopic data bases. Four kinds of regions are considered in the studies: (1) disks around more evolved objects; (2) young, low or high mass pre-main sequence stars in star formation regions; (3) star formation in external, bright IR galaxies; and (4) the galactic center. One prime focus of the program is the OH lines in the far infrared. The program has the following goals: (1) refine the data analysis of ISO observations, to obtain deeper and better SNR results on selected sources. The ISO data itself underwent "pipeline 10" reductions in early 2001, and additional "hands-on data reduction packages" were supplied by the ISO teams in 2001. The Fabry-Perot database in particularly sensitive to noise can slight calibration errors. (2) model the atomic and molecular line shapes, in particular the OH lines, using revised Monte-Carlo techniques developed by the SWAS team at the Center for Astrophysics; (3) attend scientific meetings and workshops; (4) do E&PO activities related to infrared astrophysics and/or spectroscopy.

Wilkes, Belinda↗