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At least 1,153 records · Page 64

Validation of spatiodemographic estimates produced through data fusion of small area census records and household microdata

Techniques such as Iterative Proportional Fitting have been previously suggested as a means to generate new data with the demographic granularity of individual surveys and the spatial granularity of small area tabulations of censuses and surveys. This article explores internal and external validation approaches for synthetic, small area, household- and individual-level microdata using a case study for Bangladesh. Using data from the Bangladesh Census 2011 and the Demographic and Health Survey, we produce estimates of infant mortality rate and other household attributes for small areas using a variation of an iterative proportional fitting method called P-MEDM. We conduct an internal validation to determine: whether the model accurately recreates the spatial variation of the input data, how each of the variables performed overall, and how the estimates compare to the published population totals. We conduct an external validation by comparing the estimates with indicators from the 2009 Multiple Indicator Cluster Survey (MICS) for Bangladesh to benchmark how well the estimates compared to a known dataset which was not used in the original model. The results indicate that the estimation process is viable for regions that are better represented in the microdata sample, but also revealed the possibility of strong overfitting in sparsely sampled sub-populations.

42 ENGINEERING↗

Developing Scaling Relationships for Molecular Electrocatalysis through Studies of Fe-Porphyrin-Catalyzed O 2 Reduction

The oxygen reduction reaction (ORR) is a multiproton/multielectron transformation in which dioxygen (O 2 ) is reduced to water or hydrogen peroxide and serves as the cathode reaction in most fuel cells. The ORR (O 2 + 4e – + 4H + → 2H 2 O) involves up to nine substrates and thus requires navigating a complicated reaction landscape, typically with several high-energy intermediates. Many catalysts can perform this reaction, though few operate with fast rates and at low overpotentials (close to the thermodynamic potential). Attempts to optimize these parameters, both in homogeneous and heterogeneous electrocatalytic systems, have focused on modifying catalyst design and understanding kinetic/thermodynamic relationships between catalytic intermediates. One such method for analyzing and predicting catalyst reactivity and efficiency has been the development of “molecular scaling relationships”. In this work, we share our experience deriving and utilizing molecular scaling relationships for soluble, iron-porphyrin-catalyzed O 2 reduction in organic solvents. These relationships correlate turnover frequencies (TOF max ) and effective overpotentials (η eff ), properties uniquely defined for homogeneous catalysts. Following a general introduction of scaling relationships for both homogeneous and heterogeneous electrocatalysis, we describe the components of such scaling relationships: (i) the overall thermochemistry of the reaction and (ii) the rate and rate law of the catalyzed reaction. We then show how connecting these thermodynamic and kinetic parameters reveals multiple molecular scaling relationships for iron-porphyrin-catalyzed O 2 reduction. For example, the log(TOF max ) responds steeply to changes in ηeff that result from different catalyst reduction potentials (18.5 decades in TOF max /V in η eff ) but much less dramatically to changes in η eff that arise from varying the pKa of the acid buffer (5.1 decades in TOF max /V in η eff ). Thus, a single scaling relationship is not always sufficient for describing molecular electrocatalysis. This is particularly evident when the catalyst identity and reaction conditions are coupled. Using these multiple scaling relationships, we demonstrate that the metrics of turnover frequency and effective overpotential can be predictably tuned to achieve faster rates at lowered overpotentials. This Account uses a collection of related stories describing our research on soluble iron-porphyrin-catalyzed ORR to show how molecular scaling relationships can be derived and used for any electrocatalytic reaction. Such scaling relationships are powerful tools that connect the thermochemistry, mechanism, and rate law for a catalytic system. We hope that this collection shows the utility and simplicity of the molecular scaling approach for understanding catalysis, for enabling direct comparisons between catalyst systems, and for optimizing catalytic processes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Modular Pd/Zeolite Composites Demonstrating the Key Role of Support Hydrophobic/Hydrophilic Character in Methane Catalytic Combustion

Complete catalytic oxidation of methane in the presence of steam at low temperatures (T < 400 °C) is a crucial reaction for emission control, yet it presents profound challenges. The activation of the strong C–H bond of methane at low temperature is difficult, and the water present in any realistic application poisons the active surface and promotes sintering of Pd particles during the reaction. Finding materials that can deliver high reaction rates while being more resistant to the presence of water is imperative for advancing several technological applications of natural gas-based systems. However, methods to fairly compare the activity of Pd catalysts (the most active metal for methane combustion) are needed in order to perform useful structure–property relationship studies. Here in this paper, we report a method to study how zeolite hydrophobicity affects the activity of Pd nanoparticles in the reaction, which led to a significant improvement in the water resistance. Mesoporous zeolites were synthesized starting from commercially available microporous zeolites. In this way, a variety of hierarchically porous zeolites, with different hydrophobic/hydrophilic character, were prepared. Preformed colloidal Pd nanoparticles could be deposited within mesostructured zeolites. This approach enabled the systematic study of key parameters such as zeolite framework, Al content, and the Pd loading while maintaining the same Pd particle size and structure for all the samples. Detailed catalytic studies revealed an optimum hydrophobic/hydrophilic character, and a promising steam-resistant catalyst, namely, 3.2 nm Pd particles supported on mesoporous zeolite beta or USY with a Si/Al ratio of 40, emerged from this multiparametric study with a T 50 of 355 °C and T 90 of 375 °C (where T 50 and T 90 are temperature values at which the samples reach 50% and 90% methane conversion, respectively) in steam-containing reaction conditions. Finally, we verified that the designed catalysts were stable by in-depth postcatalysis characterization and operando diffuse-reflectance infrared Fourier-transform spectroscopy (DRIFTS) analyses confirming that water adsorbs less strongly on the active PdO surface due to interaction with the zeolite acid sites. This method can be of general use to study how zeolite supports affect the reactivity of supported metals in several catalytic applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Perovskite ink with wide processing window for scalable high-efficiency solar cells

Perovskite solar cells have made tremendous progress using laboratory-scale spin-coating methods in the past few years owing to advances in controls of perovskite film deposition. However, devices made via scalable methods are still lagging behind state-of-the-art spin-coated devices because of the complicated nature of perovskite crystallization from a precursor state. Here we demonstrate a chlorine-containing methylammonium lead iodide precursor formulation along with solvent tuning to enable a wide precursor-processing window (up to ~8 min) and a rapid grain growth rate (as short as ~1 min). Coupled with antisolvent extraction, this precursor ink delivers high-quality perovskite films with large-scale uniformity. The ink can be used by both spin-coating and blade-coating methods with indistinguishable film morphology and device performance. Using a blade-coated absorber, devices with 0.12-cm 2 and 1.2-cm 2 areas yield average efficiencies of 18.55% and 17.33%, respectively. As a result, we further demonstrate a 12.6-cm 2 four-cell module (88% geometric fill factor) with 13.3% stabilized active-area efficiency output.

14 SOLAR ENERGY↗

High average-flux laser-driven neutron source

Laser-driven neutron generation is an attractive alternative to more established methods for compact, short-pulse-duration neutron sources with applications in medical science, material science and imaging. Despite extensive investigation of various techniques, achieving performance comparable to nuclear reactors or conventional accelerators remains challenging. In this work, we generate a stable, high-repetition-rate laser-driven neutron source reaching a record average flux of 7.8 × 10 7 n/sr/s, improving on other existing laser-based sources by more than one order of magnitude. Our approach is based on a two-step process where electrons are accelerated to relativistic energies via laser wakefield acceleration (LWFA), and subsequently generate neutrons through Bremsstrahlung emission followed by photonuclear reactions in a tungsten converter. Experimental results, supported by Monte Carlo simulations, show a neutron flux of 3.0 × 10 7 n/cm 2 /s near the target, on par with some compact accelerator-based neutron sources. Additionally, a direct comparison with the target-normal sheath acceleration (TNSA) pitcher-catcher scheme, performed on the same laser system, reveals a significantly higher total neutron yield of 3.9 × 10 8 neutrons per shot, outperforming the TNSA scheme by several orders of magnitude. These findings represent a significant advancement towards the development of practical laser-driven neutron sources and highlight the advantages of LWFA-based neutron generation for future applications.

Vallières, Simon [Institut National de la Recherch↗

Scalable synthesis of Na3V2(PO4)(3)/C porous hollow spheres as a cathode for Na-ion batteries

Na3V2(PO4)(3) (NVP) has been considered as a very promising cathode material for sodium-ion batteries (SIBs) due to its typical NASICON structure, which provides an open and three dimensional (3D) framework for Na+ migration. However, the low electronic conductivity of NVP limits its rate capability and cycling ability. In this study, carbon coated hollow structured NVP/C composites are synthesized via a template-free and scalable ultrasonic spray pyrolysis process, where the carbon coated NVP particles are uniformly decorated on the inner and outer surfaces of the porous hollow carbon spheres. When evaluated as a cathode material for SIBs, the unique NVP/C porous hollow sphere cathode delivers an initial discharge capacity of 99.2 mA h g(-1) and retains 89.3 mA h g(-1) after 300 charge/discharge cycles with a very low degradation rate of 0.035% per cycle. For comparison, the NVP/C composite, prepared by the traditional sol-gel method, delivers a lower initial discharge capacity of 97.4 mA h g(-1) and decreases significantly to 71.5 mA h g(-1) after 300 cycles. The superior electrochemical performance of NVP/C porous hollow spheres is attributed to their unique porous, hollow and spherical structures, as well as the carbon-coating layer, which provides a high contact area between electrode/electrolyte, high electronic conductivity, and high mechanical strength.

Mao, JF↗

The completed SDSS-IV extended baryon oscillation spectroscopic survey: geometry and growth from the anisotropic void–galaxy correlation function in the luminous red galaxy sample

ABSTRACT We present an analysis of the anisotropic redshift-space void–galaxy correlation in configuration space using the Sloan Digital Sky Survey extended Baryon Oscillation Spectroscopic Survey (eBOSS) Data Release 16 luminous red galaxy (LRG) sample. This sample consists of LRGs between redshifts 0.6 and 1.0, combined with the high redshift z > 0.6 tail of the Baryon Oscillation Spectroscopic Survey Data Release 12 CMASS sample. We use a reconstruction method to undo redshift-space distortion (RSD) effects from the galaxy field before applying a watershed void-finding algorithm to remove bias from the void selection. We then perform a joint fit to the multipole moments of the correlation function for the growth rate fσ8 and the geometrical distance ratio DM/DH, finding $f\sigma _8(z_\rm {eff})=0.356\pm 0.079$ and $D_M/D_H(z_\rm {eff})=0.868\pm 0.017$ at the effective redshift $z_\rm {eff}=0.69$ of the sample. The posterior parameter degeneracies are orthogonal to those from galaxy clustering analyses applied to the same data, and the constraint achieved on DM/DH is significantly tighter. In combination with the consensus galaxy BAO and full-shape analyses of the same sample, we obtain fσ8 = 0.447 ± 0.039, DM/rd = 17.48 ± 0.23, and DH/rd = 20.10 ± 0.34. These values are in good agreement with the ΛCDM model predictions and represent reductions in the uncertainties of $13{{\ \rm per\ cent}}$, $23{{\ \rm per\ cent}}$, and $28{{\ \rm per\ cent}}$, respectively, compared to the combined results from galaxy clustering, or an overall reduction of 55 per cent in the allowed volume of parameter space.

Nadathur, Seshadri↗

Experimental Measurement of Out-of-Time-Ordered Correlators at Finite Temperature

Out-of-time-ordered correlators (OTOCs) are a key observable in a wide range of interconnected fields including many-body physics, quantum information science, and quantum gravity. Measuring OTOCs using near-term quantum simulators will extend our ability to explore fundamental aspects of these fields and the subtle connections between them. Here, we demonstrate an experimental method to measure OTOCs at finite temperatures and use the method to study their temperature dependence. These measurements are performed on a digital quantum computer running a simulation of the transverse field Ising model. Our flexible method, based on the creation of a thermofield double state, can be extended to other models and enables us to probe the OTOC’s temperature-dependent decay rate. Measuring this decay rate opens up the possibility of testing the fundamental temperature-dependent bounds on quantum information scrambling.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

TH-EF-BRB-10: Dosimetric Validation of a Trajectory Based Cranial SRS Treatment Technique On a Varian TrueBeam Linac

Purpose: This work investigates the dosimetric accuracy of a trajectory based delivery technique in which an optimized radiation beam is delivered along a Couch-Gantry trajectory that is formed by simultaneous rotation of the linac gantry and the treatment couch. Methods: Nine trajectory based cranial SRS treatment plans were created using in-house optimization software. The plans were calculated for delivery on the TrueBeam STx linac with 6MV photon beam. Dose optimization was performed along a user-defined trajectory using MLC modulation, dose rate modulation and jaw tracking. The pre-defined trajectory chosen for this study is formed by a couch rotation through its full range of 180 degrees while the gantry makes four partial arc sweeps which are 170 degrees each. For final dose calculation, the trajectory based plans were exported to the Varian Eclipse Treatment Planning System. The plans were calculated on a homogeneous cube phantom measuring 18.2×18.2×18.2 cm3 with the analytical anisotropic algorithm (AAA) using a 1mm3 calculation voxel. The plans were delivered on the TrueBeam linac via the developer’s mode. Point dose measurements were performed on 9 patients with the IBA CC01 mini-chamber with a sensitive volume of 0.01 cc. Gafchromic film measurements along the sagittal and coronal planes were performed on three of the 9 treatment plans. Point dose values were compared with ion chamber measurements. Gamma analysis comparing film measurement and AAA calculations was performed using FilmQA Pro. Results: The AAA calculations and measurements were in good agreement. The point dose difference between AAA and ion chamber measurements were within 2.2%. Gamma analysis test pass rates (2%, 2mm passing criteria) for the Gafchromic film measurements were >95%. Conclusion: We have successfully tested TrueBeam’s ability to deliver accurate trajectory based treatments involving simultaneous gantry and couch rotation with MLC and dose rate modulation along the trajectory.

60 APPLIED LIFE SCIENCES↗

Spectroscopic research of Lambda hypernuclei up to medium-heavy mass region with the (e,e'K + ) reaction

In 2009 (August-November), the E05-115 experiment was carried out at JLab to investigate L hypernuclei in the wide mass region up to A = 52 ($7\atop{Λ}$He, $10\atop{Λ}$Be, $12\atop{Λ}$B and $52\atop{Λ}$V) with the (e,e'K + ) reaction. This is the first attempt to investigate a medium heavy L hypernucleus with the (e,e'K + ) reaction. Experimentally, it is difficult to measure heavier L hypernuclei as background rates of particles which originate from electromagnetic processes are roughly in proportion to Z2 (Z: target proton number) in the (e,e'K + ) experiment. To perform the experiment, many experimental techniques have been developed and introduced such as optimization of the electron spectrometer configuration (tilt method), clean kaon identification, particle tracking under high multiplicity environment, precise energy scale calibration and so on. In the present thesis, experimental results of the elementary process of p(e,e'K + )L, L hypernuclei of $7\atop{Λ}$He, $10\atop{Λ}$Be, $12\atop{Λ}$B and $52\atop{Λ}$V are shown. Elementary processes of the electroproduction of L and Σ 0 , p(e,e'K + )L, Σ 0 were used for the absolute energy scale calibration of our spectrometer systems. A careful Monte Carlo simulation shows that the binding energy can be obtained with a systematic error of 0.11 MeV with our energy scale calibration method. A study of the elementary process of L is important to understand L hypernuclei as it is essential for theoretical calculations of L hypernuclei. The differential cross section of the p(e,e'K + )L reaction at the small K + scattering angle (theta-CM/gamma-K approx. 15.5°), the small Q 2 (approx 0.01 [GeV/c] 2 ) and the total energy of W = 1.92 GeV, where no experimental data exists was obtained to be 235 ± 13$+28\atop{-24}$ nb/sr. The ground state (1/2 + ) binding energy of $7\atop{Λ}$He was already measured in JLab E01-011 (2005). In the present work, the binding energy of 1/2 + state was determined to be B Λ = 5.55 ± 0.10 ±0.11 MeV with five times more statistic and smaller systematic errors than those of the previous experiment. The ground state binding energy is important to test the phe- nomenologically introduced CSB (Charge Symmetry Breaking) LN interaction for A = 7, T = 1 hypernuclear systems. In addition, a peak which is interpreted as 3/2 + and 5/2 + states was measured to be B Λ = 3.65 ± 0.20 ±0.11 MeV with sufficient statistic for the first time. Only three events of the ground state of $10\atop{Λ}$ Be had been observed in the emulsion experiments. The present experiment is the first spectroscopic measurement of 10/L-Be, and the detailed structures have been successfully measured for the first time. About three times better energy resolution was achieved in the present experiment (0.78 MeV in FWHM) than that of the mirror L hy- pernucleus, $10\atop{Λ}$B (2.2 MeV in FWHM) which was measured in the (π + ,K + ) experiment at KEK. The result of the ground state binding energy was obtained to be B Λ = 8.55 ± 0.07 ± 0.11 MeV which serves also to discuss about the CSB effect in the LN interaction. $12\atop{Λ}$B has been measured with the world best energy resolution of 0:5 MeV (FWHM) among the reaction spectroscopy of L hypernuclei. The results of $12\atop{Λ}$B are compared with the experimental results in the previous experiments to confirm the consistency. Furthermore, the obtained ground state binding energies of $12\atop{Λ}$B (B Λ = 11.38 ± 0.02 ± 0.11 MeV) and $52\atop{Λ}$V (B Λ = 21.88 ± 0.59 ± 0.11 MeV) indicate that the reported value of 12/L-C which has been used as a reference of binding energy measurements for the (π + ,K + ) experiments would be shallower by ~ 0.5 MeV. A pilot study for investigation in the medium-heavy mass region with the (e,e'K + ) experiment was performed by measuring $52\atop{Λ}$V. The ground state binding energy of $52\atop{Λ}$V has been measured, overcoming high multiplicity environment. The results are discussed with the ex- perimental results of 51/L-V measured at KEK. The present result is the first measurement of L's binding energy of the ground state without the emulsion reference in the medium-heavy mass region, which could be a substantial improvement in the information needed for understanding the single particle potential of L. In the present experiment, L hypernuclear measurement with a small systematic error of ~ 0.1 MeV by the (e,e'K + ) reaction has been established. Moreover, the present work opened a door to the heavier L hypernuclear measurement with the (e,e'K + ) reaction in the future.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Analysis of Refrigeration Units in Off Grid PV/Wind Hybrid Systems on Tribal Land

This paper looks at the performance of residential refrigeration units in off-grid photovoltaic and small wind hybrid (PV/wind) systems with battery storage. Off grid hybrid power systems, dispatched by Navajo Tribal Utility Authority (NTUA), allow Navajo Nation residents in rural areas to have the benefits of electricity. On the Navajo Nation, the rural and rugged nature of the land results in a high capital cost to connecting a house to the grid. In this case, a hybrid PV/wind power generation system may be used at a much lower cost to the customer. In providing affordable power systems to customers, the systems are designed to provide adequate power for use. This requires a constant conservative use of electricity. For systems with refrigerators which are large alternating current (AC) loads, there are performance issues that arise. NTUA reports that new energy star rated refrigerators have performance issues in working with these off grid systems. This paper looks at ways to improve the performance of these systems with the use of a refrigeration unit. This involves looking at conventional refrigerators with its operation. This paper also looks at alternative methods of refrigeration. Also, the power system is looked at to increase the performance in maintaining a proper balance of the system. Lastly, solutions will be recommended to solve the refrigeration issues faced by NTUA.

14 SOLAR ENERGY↗

Thermodynamics and Kinetics of Phase Transformations in Energy Materials (Final Report)

The primary goal of this program is to develop computational tools and methodology for enabling a shift from empirical trial-and-error driven materials discovery towards data and information technology driven design of materials with targeted functional properties. Both thermodynamic and kinetic factors need to be taken into account when designing new materials. Thermodynamics sets the necessary-but-not-sufficient conditions for the suitability of a particular material in a given application, while the kinetics controls the rates of microscopic processes and hence the performance in energy applications (e.g., power in energy storage, conversion efficiencies in solar cells and thermoelectrics, chemical activity in catalysis). The complexity of these phenomena makes computational design difficult, not least due to the lack of suitable theoretical methods and computational tools. To address these needs, we develop systematic, quantitatively accurate first-principles methods to address two important problems: (i) predict and optimize the thermodynamics of materials over a large composition and structure space, and (ii) model kinetic processes such as mass and heat transport in crystalline solids under non-equilibrium conditions. These tasks are addressed by combining high-throughput computation with automatic construction of accurate lattice models using mathematically rigorous methods of information theory, such as compressive sensing and Bayesian inference.

36 MATERIALS SCIENCE↗

Modeling of Thermal Decomposition of TATB-Based Explosive for Safety Analysis

We investigate and model the cook-off behavior of LX-17 to understand the response of explosive systems in abnormal thermal environments. Decomposition has been explored via conventional ODTX (One-Dimensional Time-to-eXplosion), PODTX (ODTX with pressure-measurement), TGA (Thermo-Gravimetric Analysis), and DSC (Differential Scanning Calorimetry) experiments under isothermal and ramped temperature profiles. The data were used to fit reaction rate parameters for proposed schemes in an ALE3D computational model. This model includes chemical reactions, thermo- and hydro-dynamics, and material properties, including thermal expansion, compressibility, and strength. These parameterizations were carried out utilizing a Python evolutionary optimization method on LLNL’s high-performance computing clusters. Additional experiments are being developed to further characterize and monitor decomposition intermediates to improve the model. Once experimentally validated, this model will be scalable to several applications involving LX-17. Furthermore, the optimization methodology developed herein should be applicable to other high explosive materials.

Chemistry - Chemical explosives↗

Fault Characterization and Diagnostics Supporting Condition-Based Operation and Maintenance of Gas Turbine Engines

Condition-Based Operation and Maintenance (CBOM) is the state-of-the-art in maintenance approaches for gas turbine engines. CBOM applies engine sensor information to the optimization of future operation and maintenance procedures; this technique reduces costs for engine operators by minimizing unplanned outages and catastrophic engine degradation. However, due to the complexities of gas turbine operation and the lack of available engine sensors, further development is required to fully realize the benefits of CBOM. In the turbine section, rotating components interact with high temperature flows, which creates intense thermal and mechanical stresses. As a result, there are numerous mechanisms of component degradation in the turbine section. Furthermore, turbine components – like stator vanes and rotor blades – are among the most expensive in the engine because they are complex to design and manufacture. For these reasons, this dissertation addresses two main questions: (i) which parameters or faults within the turbine section are most important to monitor, and (ii) how can these parameters or faults be monitored in an engine-relevant environment? Although many turbine parameters and faults have been investigated in the open literature, there are some faults that are still not well understood. Rotor-casing eccentricity, which causes a non-constant blade tip clearance around the annulus, has not been investigated in terms of its effects on turbine efficiency. Therefore, the first study in this dissertation quantifies overall and local turbine efficiency for varying levels of rotor-casing eccentricity. Results showed negligible variations to overall turbine efficiency, meaning rotor-casing eccentricity only becomes relevant to CBOM when its severity causes rotordynamic issues. Purge flow is critical to turbine hardware longevity because it prevents ingestion of hot main gas path (MGP) flow into the under-platform regions. Despite its importance, there are currently no methods for monitoring purge flow performance in an engine environment. Therefore, the second study in this dissertation develops a predictive model for sealing effectiveness using inputs from two fast-response pressure sensors. Results exhibited low prediction errors across a full range of purge flow rates, which supports the viability of the modelling approach for CBOM. The final two studies in this dissertation address blade coolant flow monitoring. This cooling flow is responsible for protecting the turbine blades from the MGP flow, which exits the combustor at temperatures greater than the blade melting point. These studies showed that temperature measurements on the blade surface can be used to accurately predict blade coolant flow rate, and that defining the candidate features relative to the coolant trajectory is important for maintaining accuracy as coolant flow rate degradation occurs. This work enables blade coolant flow monitoring, which is currently not possible through existing condition monitoring techniques.

condition-based, gas turbines, diagnostics,↗

CTRAMER: An open-source software package for correlating interfacial charge transfer rate constants with donor/acceptor geometries in organic photovoltaic materials

In this paper, we present CTRAMER (Charge-Transfer RAtes from Molecular dynamics, Electronic structure, and Rate theory)—an opensource software package for calculating interfacial charge-transfer (CT) rate constants in organic photovoltaic (OPV) materials based on ab initio calculations and molecular dynamics simulations. The software is based on identifying representative donor/acceptor geometries within interfacial structures obtained from molecular dynamics simulation of donor/acceptor blends and calculating the corresponding Fermi’s golden rule CT rate constants within the framework of the linearized-semiclassical approximation. While the methods used are well established, the integration of these state-of-the-art tools originating from different disciplines to study photoinduced CT processes with explicit treatment of the environment, in our opinion, makes this package unique and innovative. The software also provides tools for investigating other observables of interest. After outlining the features and implementation details, the usage and performance of the software are demonstrated with results from an example OPV system.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Development and evaluation of virtual refrigerant mass flow sensors for fault detection and diagnostics

Refrigerant mass flow rate is an important measurement for monitoring equipment performance and enabling fault detection and diagnostics. However, a traditional mass flow meter is expensive to purchase and install. A virtual refrigerant mass flow sensor (VRMF) uses a mathematical model to estimate flow rate using low-cost measurements and can potentially be implemented at low cost. This study evaluates three VRMFs for estimating refrigerant mass flow rate. The first model uses a compressor map that relates refrigerant flow rate to measurements of inlet and outlet pressure, and inlet temperature measurements. The second model uses an energy-balance method on the compressor that uses a compressor map for power consumption, which is relatively independent of compressor faults that influence mass flow rate. The third model is developed using an empirical correlation for an electronic expansion valve (EEV) based on an orifice equation. The three VRMFs are shown to work well in estimating refrigerant mass flow rate for various systems under fault-free conditions with less than 5% RMS error. Each of the three mass flow rate estimates can be utilized to diagnose and track the following faults: 1) loss of compressor performance, 2) fouled condenser or evaporator filter, 3) faulty expansion device, respectively. For example, a compressor refrigerant flow map model only provides an accurate estimation when the compressor operates normally. When a compressor is not delivering the expected flow due to a leaky suction or discharge valve or other internal fault, the energy-balance or EEV model can provide accurate flow estimates. In this paper, the flow differences provide an indication of loss of compressor performance and can be used for fault detection and diagnostics.

Kim, Woohyun↗

Patterns of Local-Regional Management Following Neoadjuvant Chemotherapy in Breast Cancer: Results From ACOSOG Z1071 (Alliance)

Purpose: American College of Surgeons Oncology Group Z1071 was a prospective trial evaluating the false negative rate of sentinel lymph node (SLN) surgery after neoadjuvant chemotherapy (NAC) in breast cancer patients with initial node-positive disease. Radiation therapy (RT) decisions were made at the discretion of treating physicians, providing an opportunity to evaluate variability in practice patterns following NAC. Methods and Materials: Of 756 patients enrolled from July 2009 to June 2011, 685 met all eligibility requirements. Surgical approach, RT, and radiation field design were analyzed based on presenting clinical and pathologic factors. Results: Of 401 node-positive patients, mastectomy was performed in 148 (36.9%), mastectomy with immediate reconstruction in 107 (26.7%), and breast-conserving surgery (BCS) in 146 patients (36.4%). Of the 284 pathologically node-negative patients, mastectomy was performed in 84 (29.6%), mastectomy with immediate reconstruction in 69 (24.3%), and BCS in 131 patients (46.1%). Bilateral mastectomy rates were higher in women undergoing reconstruction than in those without (66.5% vs 32.2%, respectively, P<.0001). Use of internal mammary RT was low (7.8%-11.2%) and did not differ between surgical approaches. Supraclavicular RT rate ranged from 46.6% to 52.2% and did not differ between surgical approaches but was omitted in 193 or 408 node-positive patients (47.3%). Rate of axillary RT was more frequent in patients who remained node-positive (P=.002). However, 22% of patients who converted to node-negative still received axillary RT. Post-mastectomy RT was more frequently omitted after reconstruction than mastectomy (23.9% vs 12.1%, respectively, P=.002) and was omitted in 19 of 107 patients (17.8%) with residual node-positive disease in the reconstruction group. Conclusions: Most clinically node-positive patients treated with NAC undergoing mastectomy receive RT. RT is less common in patients undergoing reconstruction. There is wide variability in RT fields. These practice patterns conflict with expert recommendations and ongoing trial guidelines. There is a significant need for greater uniformity and guidelines regarding RT following NAC.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

Machine learning for disruption warnings on Alcator C-Mod, DIII-D, and EAST

In this paper, we report on disruption prediction using a shallow machinelearning method known as Random Forests, trained on large databases containingonly plasma parameters that are available in real-time on Alcator C-Mod, DIII-D, and EAST. The database for each tokamak contains parameters sampled ~10 6 times throughout ~10 4 discharges (disruptive and non-disruptive) over the last 4years of operation. It is found that a number of parameters (e.g.P rad /P input ,l i ,n/n G ,B n=1 /B 0 ) exhibit changes in aggregate as a disruption is approached on one ormore of these tokamaks. However, for each machine, the most useful parameters,as well as the details of their precursor behaviors, are markedly different. When the prediction problem is framed using a binary classification scheme to discriminate between time slices "close to disruption" and "far from disruption," it is found that the prediction algorithms differ substantially in performance among the three machines ona time slice-by-time slice basis, but have similar disruption detection rates (~80-90%) on a shot-by-shot basis after appropriate optimisation. This could have important implications for disruption prediction and avoidance on ITER, for which developmentof a training database of disruptions may be infeasible. The algorithm's output is interpretable using a method that identifies the most strongly contributing inputsignals, which may have implications for avoiding disruptive scenarios. Lastly, to further support its real-time capability, successful applications in inter-shot and real-time environments on EAST and DIII-D are also discussed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗