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At least 181 records · Page 10

The effects of site asymmetry on near-degenerate state-to-state vibronic mixing in flexible bichromophores

Laser-induced fluorescence excitation and dispersed fluorescence spectra of a model flexible bichromophore, 1,1-diphenylethane (DPE), have been recorded under jet-cooled conditions in the gas phase in the region near the first pair of near-degenerate excited states (S 1 and S 2 ). The S 1 and S 2 origin transitions have been identified at 37 397 and 37 510 cm –1 , a splitting of 113 cm –1 . This splitting is four times smaller than the excitonic splitting calculated by ab initio methods at the EOM-CCSD/cc-pVDZ level of theory (410 cm –1 ), which necessarily relies on the Born-Oppenheimer approximation. Dispersed fluorescence spectra provide a state-to-state picture of the vibronic coupling. Furthermore, these results are compared with the results of a multimode vibronic coupling model capable of treating chromophores in asymmetric environments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Hydrogen Analysis by Gas Chromatography–Mass Spectrometry

The detection of hydrogen in complex gas mixtures is essential for many applications. Conventional approaches such as gas chromatography (GC) with thermal conductivity detection (TCD) and residual gas analyzers (RGAs) face significant limitations: TCD exhibits poor response when helium is used as a carrier gas, whereas RGAs lack chromatographic separation, preventing reliable quantification of hydrogen because of interference from other species. Traditional GC methods rely on dual-column configurations with packed or molecular-sieve porous layer open tubular (PLOT) columns to separate hydrogen from O2, N2, CO, CO2, CH4, and other hydrocarbons, increasing system complexity and limiting compatibility with mass spectrometry (MS) detection. In this work, we developed and validated a robust GC–MS method capable of directly detecting and quantifying hydrogen using electron ionization (EI) without dopants, reagent gases, or ion–molecule reaction schemes. By integrating a modified EI source and a cryogenically cooled single capillary column configuration, we achieved baseline separation of hydrogen from all major permanent gases and hydrocarbons in a refinery gas mixture using helium as the carrier gas. The method demonstrated excellent linearity, high sensitivity, and exceptional reproducibility. Adjustable sample-loop volumes and split ratios enabled optimization of peak shape and signal-to-noise performance for trace-level and percent-level hydrogen concentrations. Beyond hydrogen quantitation, the method provides simultaneous compositional profiling of other gases in a mixture in a single run, making it valuable for a wide range of tasks.

Lobodin, Vlad [ORNL]↗

Performance Optimization of Alternative Lower Global Warming Potential Refrigerants in Mini-Split Room Air Conditioners

Oak Ridge National laboratory (ORNL) recently conducted extensive laboratory, drop-in investigations for lower Global Warming Potential (GWP) refrigerants to replace R-22 and R-410A. ORNL studied propane, DR-3, ARM-20B, N-20B and R-444B as lower GWP refrigerant replacement for R-22 in a mini-split room air conditioner (RAC) originally designed for R-22; and, R-32, DR-55, ARM-71A, and L41-2, in a mini-split RAC designed for R-410A. We obtained laboratory testing results with very good energy balance and nominal measurement uncertainty. Drop-in studies are not enough to judge the overall performance of the alternative refrigerants since their thermodynamic and transport properties might favor different heat exchanger configurations, e.g. cross-flow, counter flow, etc. This study compares optimized performances of individual refrigerants using a physics-based system model tools. The DOE/ORNL Heat Pump Design Model (HPDM) was used to model the mini-split RACs by inputting detailed heat exchangers geometries, compressor displacement and efficiencies as well as other relevant system components. The RAC models were calibrated against the lab data for each individual refrigerant. The calibrated models were then used to conduct a design optimization for the cooling performance by varying the compressor displacement to match the required capacity, and changing the number of circuits, refrigerant flow direction, tube diameters, air flow rates in the condenser and evaporator at 100% and 50% cooling capacities. This paper compares the optimized performance results for all alternative refrigerants and highlights best candidates for R-22 and R-410A replacement.

GWP↗

Technology Solutions Case Study: Replacement of Variable-Speed Motors for Furnaces

In conjunction with the New York State Energy Research and Development Authority (NYSERDA) and Proctor Engineering Group, Ltd. (PEG), the Consortium for Advanced Residential Buildings (CARB) evaluated the Concept 3™ replacement motors for residential furnaces in eight homes in Syracuse, NY. These brushless, permanent magnet (BPM) motors can use much less electricity than their PSC (permanent split capacitor) predecessors. This evaluation focuses on existing homes in the heating-dominated climate of upstate New York with the goals of characterizing field performance and cost-effectiveness. The results of this study are intended to be useful to home performance contractors, HVAC contractors, and home efficiency program stakeholders. Tests and monitoring was performed both before and after fan motors were replaced. Average fan power reductions were approximately 126 Watts during heating and 220 Watts during cooling operation. Over the course of entire heating and cooling seasons, these translated into average electric energy savings of 163 kWh, with average cost savings of $20 per year. Homes where the fan was used outside of heating and cooling mode saved an additional $42 per year on average. Results indicate that BPM replacement motors will be most cost-effective in HVAC systems with longer run times and relatively low duct static pressures. More dramatic savings are possible if occupants use the fan-only setting when there is no thermal load.

air handler unit↗

Evidence of Nematicity in K 0.8 Fe 1.7 Se 2

We proposed that the superconducting state of K 0.8 Fe 1.7 Se 2 is phase separated from a non-superconducting magnetic state. These results from a recent neutron diffraction study on a single crystal of K 0.8 Fe 1.7 Se 2 provide evidence for a continuous transition between the I 4 /m m m high temperature phase in which the Fe vacancies are randomly distributed and the I4/m vacancy ordered phase in the temperature range between T (C) and T (S). Upon cooling, the I 4 /m phase becomes more populated, increasing the √5 X√5 X 1 superlattice structure, resulting in an enhancement of the (101) superlattice peak. Moreover, the same temperature dependence is observed for the magnetic peak as well. Moreover, due to the Fe site splitting with the transition, its z-coordinate fluctuates, and so must the d xz and d y z orbitals. Finally, the orbital fluctuations couple to the magnetic ordering as seen here and may lead to a realization of nematic order in this system.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Challenges and Opportunities of Gas Engine Driven Heat Pumps: Two Case Studies

Gas engine driven heat pumps (GHP) currently hold a small market share. This share is considerably smaller than what the full potential of GHP technology can realize. Of the main benefits of the GHP technology is their better primary energy utilization mainly due to the ability to recover the engine heat. However, development and market penetration of GHP technology have been challenged by various market and technical barriers. The main barriers are the high initial cost, low awareness of the technology, and poor perception. On the other hand, several opportunities arise that the GHP technology can take advantage of to increase its market share. The most direct opportunity is the abundance of cheap natural gas. This translates directly into monetary savings and higher ROI. GHPs offer the advantage of reducing the peak demand by 80% compared to electric counterpart. From the point of view of utilities, this eliminates the need for lower-efficiency peaking power plants and over-expansion only to cover maximum peak times. From the point of view of renewable customers, GHPs eliminate the need to buy power from the grid at a high price. This is especially important in hot climates with high cooling loads. When built and operated as distributed generation, GHPs can improve the reliability of power delivery to consumers. The paper discusses the challenges and opportunities as seen during the development and commercialization of two different GHP products; a 10-ton packaged unit and 5-ton split unit.

Abu-Heiba, Ahmad↗

CYCLE MODELING AND OPTIMIZATION OF AN INTEGRALLY GEARED sCO2 COMPANDER

This paper presents the selection of a system configuration and off-design control method for an integrally geared compander based on cycle modeling and optimization. The goal of the cycle modeling was to determine a cycle configuration that would reach an efficiency of 50% at design conditions and to optimize off-design control to maintain high efficiencies. The compander is being developed for use in a concentrated solar power supercritical carbon dioxide power plant with expected turbine inlet temperatures of 705°C and utilizing dry cooling leading to compressor inlet temperature varying between 35°C and 55°C. The compander is unique as it consists of eight turbomachinery stages on four pinions all being driven by a single bull gear. The separate stages offer the opportunity to consider a variety of flow splits and cycle configurations including intercooling and multiple stages of reheat. Cycle modeling was conducted in two stages: on-design and off-design. On-design modeling was simulated with all components operating at their design point. This was used to compare the performance of different cycle configurations and design temperatures. Off-design modeling was then performed to investigate the temperature dependence of the cycle efficiency and power output and to develop a control strategy. Strategies considered and discussed include: turbine bypass, compressor recycle, inlet guide vanes, and inventory control. To determine the best operating conditions for each configuration and control strategy, a genetic algorithm was implemented to optimize the cycle performance across the range of operating temperatures being considered. The final selection of cycle configuration, design temperature and control strategy is also presented.

bennett, jeffrey↗

The Alpenglow Instruments All Phase Water Probe: SBIR Phase I Final Report

Current approaches for measuring water vapor, ice water content, and liquid water content in the atmosphere have a variety of limitations. This is particularly true for ice water content measurements, which are needed in a variety of contexts including understanding the impact of clouds on global climate. The Alpenglow All-Phase Water Probe, which was motivated by limitations of current approaches to measuring water vapor, liquid water, and ice water content in the atmosphere, uses Raman scattering to derive these quantities. The use of Raman scattering signals for retrieval of water vapor mixing ratio, liquid and ice water content has been used in remote sensing applications. This project explored the use of the same approach in an in situ probe to measure all three phases of water in the atmosphere. The prototype device developed in this Phase 1 DOE SBIR proposal was used to demonstrate proof of concept for using Raman scattering to detect signals from water vapor, liquid water, and ice water. The prototype instrument consisted of the transmitting laser (355 nm, 7ns pulse), collector optics and receiver body, and data system. The receiver section body split the return signal into four channels, one for nitrogen plus channels dominated by water vapor, liquid water, and ice. Tests were conducted over a range of conditions ranging from ambient conditions in the lab (low water vapor mixing ratio, no liquid or ice water content), through a cool but saturated plume produced by an off-the-shelf humidifier (moderate water vapor mixing ratio plus some liquid water content), and hot, saturated stream containing extremely high water vapor mixing ratios with liquid water. Data from these tests, which was recorded using a Licel photon-counting data system, demonstrated the sensitivity of the system to varying water vapor mixing ratios ranging from ~5 g m -3 to > 20 g m -3 . Signals in the water vapor and ice channels were observed during the humidifier and hot vapor tests, as expected given the overlap between the ice and water vapor Raman spectra, with the relative contributions to each channel varying as expected with temperature.

58 GEOSCIENCES↗

Temperature-dependent ordering phenomena in single crystals of germanium antimony tellurides

The temperature-dependent behavior of quenched single-crystalline (GeTe){sub n}Sb{sub 2}Te{sub 3} (n~2.8, n~5 and n~11) was investigated by semiquantitative modeling of diffuse X-ray scattering. The structure at room temperature exhibits trigonal twin domains, each comprising a stacking-disordered sequence of distorted rocksalt-type slabs with variable thicknesses. Ge and Sb share the cation position and vacancies are partially ordered in defect layers (van der Waals gaps) between the slabs. The average structure determined with resonant diffraction data corresponds to a rocksalt-type structure whose cation position is split along the stacking direction. Upon heating, cation ordering leads to a metastable superstructure of the rocksalt type at ~400 °C, which transforms to a rocksalt-type high-temperature phase with randomly distributed cations and vacancies at ~500 °C; this structure was also refined using resonant diffraction. Cooling at high or intermediate rates does not yield the long-range ordered phase, but directly leads to the twinned disordered phase. - Graphical abstract: Development of the diffraction patterns of (GeTe){sub ~11}Sb{sub 2}Te{sub 3} upon heating; the insets symbolically sketch the real structure at the corresponding temperatures. - Highlights: • The structure of disordered (GeTe){sub n}Sb{sub 2}Te{sub 3} is described as a function of temperature. • Structural changes are tracked by modeling diffuse X-ray scattering. • Quenched crystals exhibit distorted NaCl-type slabs with different thicknesses. • Vacancy ordering upon heating leads to a metastable superstructure of the NaCl type. • Further heating leads to an undistorted disordered NaCl-type high-temperature phase.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Development of Technologies and Capabilities for Coal Energy Resources

This is the final report for the Aerojet Rocketdyne (AR) Advanced Gasification Systems Development (AGSD) project that was initiated on October 1, 2004. The project’s primary objective is to demonstrate technologies that improve the availability and efficiency of gasification-based power plants and to reduce plant capital and operational costs. The objective will be accomplished by (1) development and testing of cooled refractory liners, (2) feed system development and demonstration, (3) pilot plant definition and planning, (4) transport gasifier feed analysis, (5) coal-biomass mixture feed analysis, and (6) coal-biomass mixture pilot scale tests. Task 1, development and testing of cooled refractory liners, was conducted at CANMET Energy Technology Centre in Ottawa, Canada. The test objectives were to screen high conductivity CMC materials with alternate manufacturing methods and a variety of surface treatments for cooled metal tubes in a slagging gasifier environment. During the CMC testing, it was found that a constantly cooled CMC will survive in good conditions and that high porosity CMC resulted in high material erosion and corrosion. During cooled tube testing, it was found that hard metal spray coat and bare Haynes 188 performed the best. Task 2, feed system development and demonstration, was conducted at at the Energy and Environmental Research Center (EERC) at the University of North Dakota (UND). For tasks 2.1-2.6, the test objective was to demonstrate 400-tons/day coal feed system operation (to 1,000 psia gasifier pressures) in ultra-dense phase flow without plugging and to achieve multi-element injector flow-split non-uniformities below 2 %RSD. Testing was successfully completed with no feed system plugging of the feed system. The majority of the other Task 2 activities were associated with the Dry Solids Pump design (Task 2.8 and 2.11), development (Task 2.10), fabrication (Task 2.12), amd testing (Task 2.13-2.15). A variety of tests were performed that verified the capability of the Dry Solids Pump to consolidate various pulverized feedstocks to a state capable of sealing and sustaining downstream outlet pressures during mechanical operation of the pump as well as during periods when the pump was turned off. However, the final operating goals were not achieved. Task 3, pilot plant definition and planning, was to define requirements for an advanced commercial gasifier with a cooled liner and to establish a preferred commercial gasifier system configuration to serve as the reference point for an advanced gasifier pilot plant concept definition. A pilot plant concept was successfully defined that is scalable and traceable to the commercial gasifier configuration. The schedule and cost for design, installation, and long-duration test operation of a pilot plant were estimated at 33 months and $\$$25.6M. Taks 4, transport gasifier feed analysis, was to determine the effects of larger sized transport gasifier low rank coals within the AR dry solids pump. It was found for the two low-rank +100 mesh size transport gasifier coals that the cohesion of these larger materials was significantly less than the coals ground to minus 200 mesh. Also, the gas permeability of the MSL transport coal was found to be significantly higher than the permeability of the PRB transport coal. Task 5, coal-biomass mixture feed analysis, was to determine the effects of coal biomass blends within the AR ultra-dense phase feed system and dry solids pump, and to determine the cost of electricity increase of an integrated gasification combined cycle (IGCC) operating on coal/biomass blends with the AR dry solids pump and ultra-dense phase feed system. In summary, it was found that 75/25 wt% coal/corn stover blends produce reasonable economic results for IGCC operation with minimal dry solids pump modifications – especially if the coal is a low rank coal and the corn stover biomass is pelletized. The increase in electricity cost was found to be 1.1 cents/kWh. Task 6, coal-biomass mixture pilot scale tests, was to determine which coal/biomass blends could be tested in the current dry solids pump without major modifications. As reported in detail in the reports by Sprouse (2010) and Sprouse and Darby (2013), the coal/biomass blend having the least impact on pump configuration and operation is the 90/10 wt% Illinois #6 to corn stover ratio blend. The AGSD program was initiated on October 1, 2004. The interim final report was submitted on October 21, 2010 and covered Task 1, Task 2.1-2.9, and Task 3, performed during budget period 1. This final report covers Task 2.10-2.16, 4, 5, and 6, performed during budget period 2. The interim final report is attached as part of the appendix to this report.

Darby, Alan K.↗

Benefits and challenges in deployment of low global warming potential R290 refrigerant for room air conditioning equipment in California

High global warming potential gases (“high GWP”) are the fastest growing sector of greenhouse gas emissions in the world and in California and are primarily used as refrigerant gases in refrigeration and cooling equipment. Hydrofluorocarbons (HFCs) refrigerants are the dominant type of high GWP gases with GWP values thousands of times larger than CO 2 on a 100-year timescale. Refrigerant-grade propane (“R290”) has a very low GWP (GWP = 3.3) with good thermodynamic properties and good cooling equipment performance but the flammability of any leaked refrigerant makes equipment design, handling, and maintenance critical factors to manage. This paper focuses on the potential climate benefits and costs of transitioning to R290 refrigerant in small room air conditioning (AC) units, specifically window AC, packaged terminal AC/heat pumps (PTAC/PTHP), and mini-split heat pumps. Overall climate impact for a transition to all three types of air conditioning units in the 2022–2051 timeframe is found to be from 15 to 64 million metric tons of greenhouse gas (GHG) savings in California with a cost of saved CO 2 eq that ranges from $14.50 per ton of CO 2 eq saved to -$50.30 per ton of CO 2 eq saved (net savings) depending on whether the baseline refrigerant is R32 or R410A and depending on the relative energy efficiency for R290 units compared to baseline units.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Broadband rotational spectroscopy of trans 3-pentenenitrile and 4-pentenenitrile

Titan, a moon of Saturn, has a nitrogen- and methane-rich atmosphere that is similar to prebiotic earth, and is replete with organic nitriles. Pentenenitriles have not yet been detected in Titan's atmosphere or in molecular clouds, but are potential precursors to hetero-aromatic compounds such as pyridine. We performed broadband microwave studies in the 8–18 GHz range on the trans isomer of 3-pentenenitrile (3-PN) and 4-pentenenitrile (4-PN) under jet-cooled conditions. Strong-field coherence breaking (SFCB) was used to selectively modulate the intensities of microwave transitions in a conformer-specific manner for 3-PN, aiding analysis. Two conformers of 3-PN and five conformers of 4-PN were identified and the rotational transitions were assigned. Evidence for methyl internal rotation splitting was observed for both the conformers of 3-PN, and the barrier heights of both conformers was determined experimentally. Comparison is made of the conformational preferences, stability and isomerization barriers through the acquired rotational spectra and potential energy surface (PES) calculations of the structural isomers 3-PN and 4-PN.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Energy Simulation of Integrated Multiple-Zone Variable Refrigerant Flow System

We developed a detailed steady-state system model, to simulate the performance of an integrated five-zone variable refrigerant flow (VRF)heat pump system. The system is multi-functional, capable of space cooling, space heating, combined space cooling and water heating, and dedicated water heating. Methods were developed to map the VRF performance in each mode, based on the abundant data produced by the equipment system model. The performance maps were used in TRNSYS annual energy simulations. Using TRNSYS, we have successfully setup and run cases for a multiple-split, VRF heat pump and dehumidifier combination in 5-zone houses in 5 climates that control indoor dry-bulb temperature and relative humidity. We compared the calculated energy consumptions for the VRF heat pump against that of a baseline central air source heat pump, coupled with electric water heating and the standalone dehumidifiers. In addition, we investigated multiple control scenarios for the VRF heat pump, i.e. on/off control, variable indoor air flow rate, and using different zone temperature setting schedules, etc. The energy savings for the multiple scenarios were assessed.

Energy Modeling↗

Reactivity Coefficient Calculation for a Low-Power LEU Research Reactor

Core design studies on a 20-MW thermal power low enriched uranium (LEU) fueled research reactor are underway at the NIST Center for Neutron Research (NCNR) with the primary purpose of providing quality neutron beams for scientific research. The 'tank-in-pool' design pattern is adopted for the new reactor: A compact core composed of two horizontally split halves are surrounded by a cylindrical D{sub 2}O reflector tank, and the tank is itself surrounded by a large H{sub 2}O pool, which functions as thermal and biological shielding. The split core consists of 18 MTR-type fuel elements which are evenly distributed into two regions. The LEU fuel used in the study is the U{sub 3}Si{sub 2}-Al dispersion fuel with U-235 enrichment of 19.75%, the only NRC certified LEU fuel in the U.S. The core is cooled and moderated by H{sub 2}O, and separated from D{sub 2}O by zircaloy core boxes. Hafnium control blades are utilized as both criticality and safety control elements for the reactor. They are controlled by a mechanical driver located at the bottom of the core but with the fully withdrawn positions at the top of the core. In a standard reactor calculation, it is necessary to evaluate the reactivity coefficient with respect to some physical parameters such as fuel or moderator temperature. For nearly all reactor designs, negative reactivity coefficients are required for safety. As a light-water cooled thermal reactor, the new reactor is designed to work in an under-moderated mode with the most achievable reactivity. The core is required to have negative reactivity coefficients under any normal or abnormal circumstances such as over power transient, loss of coolant or reflector, etc. Therefore the reactivity coefficient addresses reactor safety concerns as well as provides valuable quantitative parameters for reactor safety analyses. In this summary, three typical reactivity coefficients for the low-power LEU core are calculated using the Monte-Carlo code MCNP-6: the moderator temperature coefficient (MTC), the fuel temperature coefficient (FTC), and the void coefficient (VC). A direct perturbation methodology is applied to calculate all these coefficients. The perturbed case is produced by manually perturbing a single physical property with respect to the reference case (the one with normal operational conditions), as the multiplication factor (i.e. k{sub eff}) of the perturbed case is calculated by MCNP. The corresponding reactivity coefficient is thereby determined by dividing the reactivity change over the associated parameter changes. Core design studies are underway at NIST to develop a low-power LEU fueled beam reactor to advance the neutron source capability at NCNR for the next century. The reactivity effect caused by moderator temperature, fuel temperature and void is investigated though a direct perturbation approach using the MCNP code. The MTC, FTC, and VC for a representative startup core is obtained and the negative effect characteristics of these coefficients are observed. The reactivity effects under several postulated abnormal scenarios are also investigated. The overall negative feedback to the reactivity at each situation is confirmed. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Low GWP Refrigerants Modelling Study for a Room Air Conditioner Having Microchannel Heat Exchangers

Microchannel heat exchangers (MHX) have found great successes in residential and commercial air conditioning applications, being compact heat exchangers, to reduce refrigerant charge and material cost. This investigation aims to extend the application of MHXs in split, room air conditioners (RAC), per fundamental heat exchanger and system modelling. For this paper, microchannel condenser and evaporator models were developed, using a segment-to-segment modelling approach. The microchannel heat exchanger models were integrated to a system design model. The system model is able to predict the performance indices, such as cooling capacity, efficiency, sensible heat ratio, etc. Using the calibrated system and heat exchanger models, we evaluated numerous low GWP (global warming potential) refrigerants. The predicted system performance indices, e.g. cooling efficiency, compressor discharge temperature, and required compressor displacement volume etc., are compared. Suitable replacements for R22 and R-410A for the room air conditioner application are recommended.

Low GWP↗

High Luminosity 100 TeV Proton-Antiproton Collider

The energy scale for new physics is known to be in the multi-TeV range, signaling the potential need for a collider beyond the LHC. A $10^{34}$ cm$^{-2}$ s$^{-1}$ luminosity 100 TeV proton-antiproton collider is explored. Prior engineering studies for 233 and 270 km circumference tunnels were done for Illinois dolomite and Texas chalk signaling manageable tunneling costs. At a $p\bar{p}$ the cross section for high mass states is of order 10x higher with antiproton collisions, where antiquarks are directly present rather than relying on gluon splitting. The higher cross sections reduce the synchrotron radiation in superconducting magnets, because lower beam currents can produce the same rare event rates. In our design the increased momentum acceptance (11 $\pm$ 2.6 GeV/c) in a Fermilab-like antiproton source is used with septa to collect 12x more antiprotons in 12 channels. For stochastic cooling, 12 cooling systems would be used, each with one debuncher/momentum equalizer ring and two accumulator rings. One electron cooling ring would follow. Finally antiprotons would be recycled during runs without leaving the collider ring, by joining them to new bunches with synchrotron damping.

43 PARTICLE ACCELERATORS↗