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All sourcesNASA NTRSDOE OSTI
DOE OSTI2011

Comparative sensitivity of human and rat neural cultures to chemical-induced inhibition of neurite outgrowth

There is a need for rapid, efficient and cost-effective alternatives to traditional in vivo developmental neurotoxicity testing. In vitro cell culture models can recapitulate many of the key cellular processes of nervous system development, including neurite outgrowth, and may be used as screening tools to identify potential developmental neurotoxicants. The present study compared primary rat cortical cultures and human embryonic stem cell-derived neural cultures in terms of: 1) reproducibility of high content image analysis based neurite outgrowth measurements, 2) dynamic range of neurite outgrowth measurements and 3) sensitivity to chemicals which have been shown to inhibit neurite outgrowth. There was a large increase in neurite outgrowth between 2 and 24 h in both rat and human cultures. Image analysis data collected across multiple cultures demonstrated that neurite outgrowth measurements in rat cortical cultures were more reproducible and had higher dynamic range as compared to human neural cultures. Human neural cultures were more sensitive than rat cortical cultures to chemicals previously shown to inhibit neurite outgrowth. Parallel analysis of morphological (neurite count, neurite length) and cytotoxicity (neurons per field) measurements were used to detect selective effects on neurite outgrowth. All chemicals which inhibited neurite outgrowth in rat cortical cultures did so at concentrations which did not concurrently affect the number of neurons per field, indicating selective effects on neurite outgrowth. In contrast, more than half the chemicals which inhibited neurite outgrowth in human neural cultures did so at concentrations which concurrently decreased the number of neurons per field, indicating that effects on neurite outgrowth were secondary to cytotoxicity. Overall, these data demonstrate that the culture models performed differently in terms of reproducibility, dynamic range and sensitivity to neurite outgrowth inhibitors. While human neural cultures were more sensitive to neurite outgrowth inhibitors, they also had a lower dynamic range for detecting chemical-induced neurite outgrowth inhibition and greater variability from culture-to-culture as compared to rat primary cortical cultures.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2021

Enhancing membrane performance for CO 2 capture from flue gas with ultrahigh MW polyvinylamine

Membranes for post-combustion CO 2 capture are required to have a high CO 2 permeance due to the limited driving force. For facilitated transport membranes synthesized with polyvinylamine (PVAm), a defect-free selective layer of <200 nm is usually required to render sufficient permeance with high CO 2 /N 2 selectivity. In order to meet such a demand through the knife-coating process, the coating solution needs to have a high viscosity at a relatively low concentration to minimize its penetration into the substrate. The demand was met by synthesizing PVAm with an ultrahigh molecular weight (MW) via inverse emulsion polymerization (IEP) in this study. Compared to solution polymerization, IEP isolates the reaction in inverse micelles suspended in a continuous organic phase, which allows excellent dissipation of the heat generated by the reaction and reduces gel formation drastically. The polymerization parameters, including monomer concentration, initiator concentration, and reaction temperature, were investigated to obtain the optimal MW of PVAm for membrane performance. As compared to solution polymerization, IEP enhanced the MW of PVAm from 1.2 to 12.7 MDa, which minimized the penetration of the coating solution into the substrate and hence the extra mass transfer resistance. The effect of MW and degree of hydrolysis of PVAm on the membrane transport properties were studied. Furthermore, by employing PVAm with a MW of 12.7 MDa to strengthen the polymer matrix, the loading of piperazine glycinate in the membrane was increased up to 85 wt.%. In conclusion, the resultant membrane achieved a CO 2 permeance of 839 GPU and a CO 2 /N 2 selectivity of 161 at the typical flue gas temperature of 57°C.

20 FOSSIL-FUELED POWER PLANTS↗
DOE OSTI2016

Rejoinder

We are grateful for the many insightful comments provided by the discussants. One team politely pointed out oversights in our literature review and the subsequent omission of a formidable comparator. Another made an important clarification about when a more aggressive variation (the so-called NoMax) would perform poorly. A third team offered enhancements to the framework, including a derivation of closed-form expressions and a more aggressive updating scheme; these enhancements were supported by an empirical study comparing new alternatives with old. The last team suggested hybridizing the statistical augmented Lagrangian (AL) method with modern stochastic search. Here we present our responses to these contributions and detail some improvements made to our own implementations in light of them. We conclude with some thoughts on statistical optimization using surrogate modeling and open-source software.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

Frequency-dependent dielectric function of semiconductors with application to physisorption

Furthermore, the dielectric function is one of the most important quantities that describes the electrical and optical properties of solids. Accurate modeling of the frequency-dependent dielectric function has great significance in the study of the long-range van der Waals (vdW) interaction for solids and adsorption. In this work we calculate the frequency-dependent dielectric functions of semiconductors and insulators using the GW method with and without exciton effects, as well as efficient semilocal density functional theory (DFT), and compare these calculations with a model frequency-dependent dielectric function. We find that for semiconductors with moderate band gaps, the model dielectric functions, GW values, and DFT calculations all agree well with each other. However, for insulators with strong exciton effects, the model dielectric functions have a better agreement with accurate GW values than the DFT calculations, particularly in high-frequency region. To understand this, we repeat the DFT calculations with scissors correction, by shifting the DFT Kohn-Sham energy levels to match the experimental band gap. We find that scissors correction only moderately improves the DFT dielectric function in the low-frequency region. Based on the dielectric functions calculated with different methods, we make a comparative study by applying these dielectric functions to calculate the vdW coefficients (C3 and C5) for adsorption of rare-gas atoms on a variety of surfaces. We find that the vdW coefficients obtained with the nearly free electron gas-based model dielectric function agree quite well with those obtained from the GW dielectric function, in particular for adsorption on semiconductors, leading to an overall error of less than 7% for C 3 and 5% for C 5 . This demonstrates the reliability of the model dielectric function for the study of physisorption.

36 MATERIALS SCIENCE↗
DOE OSTI2016

SU-F-E-13: Design and Fabrication of Gynacological Brachytherapy Shielding & Non Shielding Applicators Using Indigenously Developed 3D Printing Machine

Purpose: In this innovative work we have developed Gynecological Brachytherapy shielding & Non Shielding Applicators and compared with the commercially available applicators by using the indigenously developed 3D Printing machine. Methods: We have successfully indigenously developed the 3D printing machine. Which contain the 3 dimensional motion platform, Heater unit, base plate, ect… To fabricate the Gynecological Brachytherapy shielding & non shielding applicators the 3D design were developed in the computer as virtual design. This virtual design is made in a CAD computer file using a 3D modeling program. Separate programme for the shielding & non shielding applicators. We have also provided the extra catheter insert provision in the applicator for the multiple catheter. The DICOM file of the applicator were then converted to stereo Lithography file for the 3D printer. The shielding & Non Shielding Applicators were printed on a indigenously developed 3D printer material. The same dimensions were used to develop the applicators in the acrylic material also for the comparative study. A CT scan was performed to establish an infill-density calibration curve as well as characterize the quality of the print such as uniformity and the infill pattern. To commission the process, basic CT and dose properties of the printing materials were measured in photon beams and compared against water and soft tissue. Applicator were then scanned to confirm the placement of multiple catheter position. Finally dose distributions with rescanned CTs were compared with those computer-generated applicators. Results: The doses measured from the ion Chamber and X-Omat film test were within 2%. The shielded applicator reduce the rectal dose comparatively with the non shielded applicator. Conclusion: As of submission 3 unique cylinders have been designed, printed, and tested dosimetrically. A standardizable workflow for commissioning custom 3D printed applicators was codified and will be reported.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2010

Comparison of Alternatives to the 2004 Vacuum Vessel Heat Transfer System

A study comparing different alternatives for the Vacuum Vessel Primary Heat Transfer System has been completed. Three alternatives were proposed in a Project Change Request (PCR-190) by relocating the heat exchangers (HXs) from the roof of the Tokamak building to inside the Vacuum Vessel Pressure Suppression System (VVPSS) tank. The study evaluated the three alternatives and recommended modifications to one of them to arrive at a preferred configuration that included relocating the HXs inside the Tokamak building but outside the VVPSS tank as well as including a small safety-rated pump and HX in parallel to the main circulation pump and HX. The Vacuum Vessel (VV) Primary Heat Transfer System (PHTS) removes heat generated in the VV during normal operation (10 MW, pulsed power) as well as the decay heat from the VV itself and from the structures/components attached to the VV (first wall, blanket, and divertor {approx}0.48 MW peak). Therefore, the VV PHTS has two safety functions: (1) contain contaminated cooling water (similar to the other PHTSs) and (2) provide passive cooling during an accident event. The 2004 design of the VV PHTS consists of two independent loops, each loop cooling half of the 18 VV segments with a nominal flow of 475 kg/s of water at about 1.1 MPa and 100 C. The total flow for both loops is 950 kg/s. Both loops are required to remove the heat load during normal plasma operation. During accident conditions, only one loop is needed to remove by natural convection (no pump needed) the decay heat of the complete VV and attached components. The heat is transferred to heat exchanger (HXs) located on top of the roof, outside the Tokamak building. These HXs are air-to-water (A/W) HXs. Three alternatives have been proposed for this cooling system. For a detailed discussion of these alternatives, please refer to Project Change Request, PCR-190 (Ref. 1). A brief introduction is given here. Alternative 1 includes only one main forced circulation loop with a small safety-rated pump in parallel with the main circulation pump. In addition, this alternative has two natural circulation safety loops. Both the safety and main loops supply water to the bottom of the VV with six branch lines and collect the heated water at the top of the vessel through six branches. The distribution headers are located in the lower pipe chase and the collection headers in the upper pipe chase. Each of these loops (one main and two emergency) has a HX mounted in the Vacuum Vessel Pressure Suppression System (VVPSS) tank. The main HX is cooled using either Component Cooling Water System (CCWS) or Chilled Water System (CHWS) water, and the emergency HXs are cooled by natural circulation of the VVPSS water. See Fig. 1 taken from PCR-190. Alternative 2 is exactly the same as Alternative 1 except that there is only one emergency loop and one emergency HX. See Fig. 2 taken from PCR-190. Alternative 3 also has one main forced circulation loop with a small safety-rated pump in parallel with the main circulation pump and one natural circulation safety loop. In this case, both the safety and main loops supply water to the top of the VV with three branch lines and collect the heated water at the top of the vessel through three branches. Here, the distribution header is located in the upper pipe chase as is the collection header. As before, each of these loops has a HX mounted in the VVPSS tank. The main HX is cooled using either CCWS or CHWS water, and the emergency HXs are cooled by natural circulation of the VVPSS water. See Fig. 3 taken from PCR-190. The preferred configuration is developed by selecting specific attributes of the other configurations analyzed and the logic for selecting this configuration is discussed at the end of the document. It is a modification of Alternative 2 that eliminates the separate safety loop, but incorporates a small safety rated HX and pump in parallel with the main HX and pump. It uses 18 inlet and 18 outlet branches (as did the 2004 design) and locates the HXs outside of the VVPSS tank. Tables 1 and 2 examine alternatives to the 2004 VV heat transfer system design that were proposed in PCR-190, as well as the preferred option.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2012

Final Technical Report

During the past decades, considerable theoretical efforts have been devoted to studying the electronic and geometric structures and related properties of surfaces. Such efforts are particularly important for systems like the actinides for which experimental work is relatively difficult to perform due to material problems and toxicity. The actinides are characterized by a gradual filling of the 5f-electron shell with the degree of localization increasing with the atomic number Z along the last series of the periodic table. The open shell of the 5f electrons determines the atomic, molecular, and solid state properties of the actinide elements and their compounds and understanding the quantum mechanics of the 5f electrons is the defining issue in the chemistry and physics of actinide elements. These elements are also characterized by the increasing prominence of relativistic effects and their studies can, in fact, help us understand the role of relativity throughout the periodic table. However, the electronic and geometric structures of the actinides, specifically the trans-uranium actinides and the roles of the 5f electrons in chemical bonding are still not well understood. This is crucial not only for our understanding of the actinides but also for the fact that the actinides constitute 'the missing link' between the d transition elements and the lanthanides. The 5f orbitals have properties intermediate between those of localized 4f and delocalized 3d orbitals. Thus, a proper understanding of the actinides will help us understand the behavior of the lanthanides and transition metals as well. In fact, there is an urgent need for continued extensive and detailed theoretical research in this area to provide significant and deep understandings of the electronic and geometric structures of the actinides. In this work, we have performed electronic structure studies for plutonium (Pu), americium (Am), and curium (Cm) surfaces, and molecular adsorptions on Pu and Am surfaces. In particular, the region at the boundary of Pu and Am, is widely believed to be the crossover region between d-like itinerant and f-like localized behavior The eventual goal is a complete understanding of the surface chemistry and physics processes of all actinide surfaces, defining the chemistry and physics of such heavy elements. Among the actinides, plutonium, with five 5f electrons in the solid state, is arguably the most complex, fascinating, and enigmatic element known to mankind and has attracted extraordinary scientific and technological interests because of its unique properties, generating a significant body of research in diverse areas, including superconductivity. Pu has, at least, six stable allotropes between room temperature and melting at atmospheric pressure, indicating that the valence electrons can hybridize into a number of complex bonding arrangements. Central and critical questions relate to the electronic structure, localization of the 5f electrons and the magnetism of Pu. For the light-actinides, from Th to Pu, the 5f electrons are believed to be delocalized, hybridizing with the 6d and 7s electrons. For the heavier actinides, Am and beyond, the 5f electrons are localized with the 5f orbitals progressively lower in energy relative to the 6d configuration. Hence, Pu is in a position where the 5f electronic behavior changes from itinerant to localized. As far as magnetism is concerned, a majority of the theoretical calculations continues to claim the existence of magnetism while almost all the experimental results do not find any support for such claims. The second element of interest to us, namely americium, occupies a central position in the actinide series with respect to the involvement of 5f electrons in metallic bonding. It is widely believed that the 5f electrons in Am are localized and that Am undergoes a series of crystallographic phase changes with pressure. Fully-relativistic all electron surface studies of the different phases of Am, initially for the dhcp and the fcc surfaces, can and have provided us with valuable information about chemical bonding in Am and the transitions from f-electron delocalization to f-electron localization in trans-uranium compounds. In particular, a comparative study of the electronic structures of the Pu and Am surfaces using the techniques of all-electron modern density functional theory and beyond can provide significant information about the role of 5f electrons in bond formation as also the localization of the 5f electrons, matters of considerable controversies. The change from metallic 5f bonding into local-moment nonbonding configurations that takes place between Pu and Am is rather unique in the periodic table and is at the very heart of our understanding of electronic structure. We believe that, considering the narrow bandwidth of surface states, any transition from itinerant to localized behavior first takes place at the actinide surfaces with possible reconstructions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

SciDAC Center for Simulation of Wave-Plasma Interactions - Iterated Finite-Orbit Monte Carlo Simulations with Full-Wave Fields for Modeling Tokamak ICRF Wave Heating Experiments - Final Report

This final report describes the work performed under U.S. Department of Energy Cooperative Agreement DE-FC02-08ER54954 for the period April 1, 2011 through March 31, 2013. The goal of this project was to perform iterated finite-orbit Monte Carlo simulations with full-wall fields for modeling tokamak ICRF wave heating experiments. In year 1, the finite-orbit Monte-Carlo code ORBIT-RF and its iteration algorithms with the full-wave code AORSA were improved to enable systematical study of the factors responsible for the discrepancy in the simulated and the measured fast-ion FIDA signals in the DIII-D and NSTX ICRF fast-wave (FW) experiments. In year 2, ORBIT-RF was coupled to the TORIC full-wave code for a comparative study of ORBIT-RF/TORIC and ORBIT-RF/AORSA results in FW experiments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2019

Exploring the Use of FHWA Truck Traffic Volume and Weight Data to Support National Truck Freight Mobility Study

The goal of this exploratory study was to investigate alternative data sources and develop methodologies to estimate trends and adjustment factors that could be applied to calibrate statistics generated from the outdated 2002 VIUS. The main focus of this study was on utilizing the FHWA’s traffic data (i.e., VTRIS and TMAS), along with other supplemental freight data (i.e., FAF and CFS), to examine changes in truck volumes and truck weight distributions over time. Ultimately, this effort seeks to develop certain adjustments/factors that could be used to realign perspective VIUS data. Unfortunately, as pointed out previously in this technical memorandum, there are no readily available data sources that could be used to explicitly validate the estimated results from this study. This study compared the estimated distributions from the 2002 VTRIS to the 2002 VIUS data to establish linkages between the two datasets. With distributions and patterns generated based on VTRIS and TMAS data series for additional years, trend factors were then estimated and applied to “update” VIUS-based information. This study resulted in three key highlights: (1) Updated estimates on truck volume and truck VMT can be utilized to better estimate on energy uses by truck. (2) Vehicle class distribution, percent/share of empty trucks, and average truck payload could be updated by utilizing more current annual data series such as VTRIS and TMAS. (3) Additional information could be estimated (e.g., distance distribution by operational type) by integrating other data sources, such as CFS and FAF, instead of relying on the 2002 VIUS data.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2018

Nb3Sn Multilayer Sequential Sputtering at Jefferson Lab

Nb3Sn-coated Nb SRF cavities are studied due to their potential of providing a higher accelerating gradient over Nb SRF cavities. Magnetron sputtering can be a feasible alternative to conventional tin vapor diffusion process to fabricate Nb3Sn for SRF cavities. By depositing Nb and Sn layers separately and annealing afterwards, the stoichiometry of the coated films can be controlled to create Nb3Sn. To understand the formation of Nb3Sn at higher annealing temperatures, a comparative study of deposition and processing conditions is required. We have sputtered Nb and Sn multilayers and post-deposition annealed at 850, 950, 1000, 1100 and 1200 °C for 3 hours. The structural properties of the annealed films were characterized by X-ray diffraction (XRD) and compared to as-coated films. The film microstructures and compositions were examined by scanning electron microscopy (SEM) and energy dispersive X-ray spectroscopy (EDS). The superconducting transition of the films were measured by surface resistivity data obtained down to cryogenic temperatures. A new cavity deposition system with a cylindrical magnetron has been designed to implement the sequential sputtering technique onto a single-cell cavity.

Eremeev, Grigory↗
DOE OSTI2022

Thermal Ratcheting Analysis of TEDS Packed-bed Thermocline Energy Storage Tank - Modeling Methodology and Data Validation

This report investigates numerical modeling methods for thermal ratcheting analysis of packed-bed thermal energy storage (TES) tank and discusses the validation results via comparison with experimental data. The experimental data obtained from various design characteristics of packed-bed thermocline tanks, including the Thermal Energy Distribution System (TEDS) TES tank at Idaho National Laboratory (INL), were used to validate thermal and mechanical models developed in this study to evaluate the thermal ratcheting potential. The thermal model was shown to predict the transient thermal propagation through the packed-bed thermocline tanks generally well. However, a larger discrepancy was observed during the comparison with the data from TEDS, presumably due to the uncertainty of boundary conditions given from the experiment. Based on the comparative study between the thermal model predictions and experimental data of various packed-bed thermocline tanks, potential improvements were suggested for the future TEDS experiments for more precise validation study. For mechanical (thermally induced stress) analysis, two different modeling approaches were tested to evaluate hoop stress applied to the packed-bed TES tank wall, which is a major cause of thermal ratcheting process: (i) infinite rigidity model and (ii) Drucker-Prager (DP) model. The ‘model (i)’ is a conservative method with infinite rigidity assumption of granular filler inside a TES tank, whereas the ‘model (ii)’ is a method that takes into account more realistic processes such as thermal expansion of filler and tank wall as well as inter-particle interactions during the cyclic operation of a packed-bed TES tank. The validity of each modeling method was examined by comparing the numerical simulation with the experimental data obtained from the packed-bed TES tank for Solar One pilot plant. Then, the effects of various model parameters were discussed to evaluate the thermal ratcheting potential of the TEDS TES tank. The preliminary thermal ratcheting analysis implies that the TEDS TES tank will hold its structural integrity during the normal operation cycles.

25 ENERGY STORAGE↗
DOE OSTI2026

Valorization of waste polyolefins to butene, unsaturated fatty alcohols, and branched alkenes using CO 2 and plasma catalyst

Butene, branched alkenes, and short-chain unsaturated fatty alcohols are among the chemicals that have a wide range of industrial applications in the production of fuels, chemicals, and polymers. In this work, we produced these valuable commodity chemicals from waste plastics using a single-step plasma-catalytic process at atmospheric pressure CO 2 . The study shows that combining non-thermal plasma and zeolite could convert polyolefins at a temperature of 200 °C within 15 minutes, producing liquids rich in C 5 and C 6 branched alkenes and C 6 -C 8 unsaturated fatty alcohols. Additionally, gaseous products include a high yield of butene. Comparative studies indicate that combining CO 2 plasma with zeolite synergistically increases reaction rates and alters product compositions. Product selectivity was strongly dependent on reaction conditions, including plasma power, gas flow rates, reactor temperature, and catalyst loading. Furthermore, this process was applicable to common polyolefins and post-consumer polyethylene, indicating that the plasma catalytic approach has promising potential to valorize waste plastics and greenhouse gas CO 2 into versatile chemicals.

42 ENGINEERING↗
DOE OSTI2014

Dynamics of ionization-induced electron injection in the high density regime of laser wakefield acceleration

The dynamics of ionization-induced electron injection in high density (∼1.2 × 10{sup 19} cm{sup −3}) regime of laser wakefield acceleration is investigated by analyzing the betatron X-ray emission. In such high density operation, the laser normalized vector potential exceeds the injection-thresholds of both ionization-injection and self-injection due to self-focusing. In this regime, direct experimental evidence of early on-set of ionization-induced injection into the plasma wave is given by mapping the X-ray emission zone inside the plasma. Particle-In-Cell simulations show that this early on-set of ionization-induced injection, due to its lower trapping threshold, suppresses the trapping of self-injected electrons. A comparative study of the electron and X-ray properties is performed for both self-injection and ionization-induced injection. An increase of X-ray fluence by at least a factor of two is observed in the case of ionization-induced injection due to increased trapped charge compared to self-injection mechanism.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2017

Water dissociation on Ni(100), Ni(110), and Ni(111) surfaces: Reaction path approach to mode selectivity

We performed a comparative study of mode-selectivity of water dissociation on Ni(100), Ni(110), and Ni(111) surfaces at the same level of theory using a fully quantum approach based on the reaction path Hamiltonian. Calculations show that the barrier to water dissociation on the Ni(110) surface is significantly lower compared to its close-packed counterparts. Transition states for this reaction on all three surfaces involve the elongation of one of the O–H bonds. Furthermore, a significant decrease in the symmetric stretching and bending mode frequencies near the transition state is observed in all three cases and in the vibrational adiabatic approximation, excitation of these softened modes results in a significant enhancement in reactivity. Inclusion of non-adiabatic couplings between modes results in the asymmetric stretching mode showing a similar enhancement of reactivity as the symmetric stretching mode. Dissociation probabilities calculated at a surface temperature of 300 K showed higher reactivity at lower collision energies compared to that of the static surface case, underlining the importance of lattice motion in enhancing reactivity. Mode selective behavior is similar on all the surfaces. Molecules with one-quantum of vibrational excitation in the symmetric stretch, at lower energies (up to 0.45 eV), are more reactive on Ni(110) than the Ni(100) and Ni(111) surfaces. But, the dissociation probabilities approach saturation on all the surfaces at higher incident energy values. Ultimately, Ni(110) is found to be highly reactive toward water dissociation among the low-index nickel surfaces owing to a low reaction barrier resulting from the openness and corrugation of the surface. These results show that the mode-selective behavior does not vary with different crystal facets of Ni qualitatively, but there is a significant quantitative effect.

36 MATERIALS SCIENCE↗
DOE OSTI2017

The Luminescence and Photochemical Behavior of Boron Difluoride Ketoiminates

The photochemical behavior of boron difluoride 3-amino-1-phenyl-2-buten-1-one (I) and 3-methylamino-1-phenyl-2-buten-1-one (II) in polyethylene (PE) is comparatively studied. It is found that the photochemical behavior strongly depends on the crystal structure of complexes. UV irradiation of complex I in PE leads to luminescence quenching due to photodimerization. In samples kept in the dark, photodimers dissociate, which leads to an increase in the luminescence intensity of compound I compared to initial nonirradiated samples. In contrast to compound I, photolysis of II in PE revealed no noticeable changes in the luminescence intensity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2013

Environmental impacts of residual Municipal Solid Waste incineration: A comparison of 110 French incinerators using a life cycle approach

Highlights: • 110 French incinerators are compared with LCA based on plant-specific data. • Environmental impacts vary as a function of plants energy recovery and NO{sub x} emissions. • E.g. climate change impact ranges from −58 to 408 kg CO{sub 2}-eq/tonne of residual MSW. • Implications for LCA of waste management in a decision-making process are detailed. - Abstract: Incineration is the main option for residual Municipal Solid Waste treatment in France. This study compares the environmental performances of 110 French incinerators (i.e. 85% of the total number of plants currently in activity in France) in a Life Cycle Assessment perspective, considering 5 non-toxic impact categories: climate change, photochemical oxidant formation, particulate matter formation, terrestrial acidification and marine eutrophication. Mean, median and lower/upper impact potentials are determined considering the incineration of 1 tonne of French residual Municipal Solid Waste. The results highlight the relatively large variability of the impact potentials as a function of the plant technical performances. In particular, the climate change impact potential of the incineration of 1 tonne of waste ranges from a benefit of −58 kg CO{sub 2}-eq to a relatively large burden of 408 kg CO{sub 2}-eq, with 294 kg CO{sub 2}-eq as the average impact. Two main plant-specific parameters drive the impact potentials regarding the 5 non-toxic impact categories under study: the energy recovery and delivery rate and the NO{sub x} process-specific emissions. The variability of the impact potentials as a function of incinerator characteristics therefore calls for the use of site-specific data when required by the LCA goal and scope definition phase, in particular when the study focuses on a specific incinerator or on a local waste management plan, and when these data are available.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2021

Evaluation of cooling setpoint setback savings in commercial buildings using electricity and exterior temperature time series data

Commercial buildings account for a significant amount of total energy produced in the US, and the Heating Ventilation and Cooling (HVAC) systems are one of the most significant components of their overall consumption. In this study, we proposed a new data-driven approach to evaluate HVAC cooling systems in commercial buildings and identify savings opportunities. The focus is an investigation of the impact of thermostat setpoint setback but using only whole building, electricity data taken at 15-min intervals for the analysis. We conducted a comparative study of setpoint setback characteristics on 432 commercial buildings with 5 building usage types across the United States. To accomplish this, both piecewise and Random Forest regression algorithms were employed using electricity and exterior temperature datasets to identify operational characteristics and the effective setpoints in the building to determine the corresponding savings opportunities. Both occupied and unoccupied time periods were studied across cooling degree days (CDD), when air conditioning is typically operational. Here the results show that in commercial buildings, on average, cooling systems account for 9.5% of total consumption. When a one degree setback during the cooling season is applied, an average of approximately 1.1% of annual consumption is achieved; retail and office buildings demonstrate the highest potential for savings. Additionally, we identified that the number of cooling degree days and base to peak ratio (BPR) are the most important variables for predicting the magnitude of the consumption of cooling systems.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2018

How Close Is Too Close? Polymerization Behavior and Monomer-Dependent Reorganization of a Bimetallic Salphen Organotitanium Catalyst

The binuclear salphen Ti polymerization catalyst N,N'-1,2-phenylene[(salicylideneaminato)Ti(Cp*)Me 2 )] 2 (2) is synthesized by reaction of salphen-H 2 with Cp*TiMe 3 . Mononuclear [N-(2,6-diisopropyl)phenyl(salicylideneaminato)]Ti(Cp*)Me 2 (1) serves as a control. Activation studies of 2 with cocatalyst Ph 3 C + B(C 6 F 5 ) 4 – yield the cationic polymerization-inactive complex [N,N'-1,2-phenylene(salicylideneaminato)Ti(Cp*)] + B(C 6 F 5 ) 4 – (4) and polymerization-active Cp*TiMe 2 + B(C 6 F 5 ) 4 – . Polymerization studies comparing 2 with Cp*TiMe 3 suggest that, within the catalytic time frame, while 2 retains bimetallic character under an ethylene atmosphere, it rapidly decomposes to 4 and Cp*TiMe 2 + in the presence of 1-hexene. These monomer-dependent reorganization results highlight the importance of olefin polymerization activation mechanistic studies while providing insight for improved bimetallic catalyst design.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗