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At least 1,639 records · Page 91
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Extreme confinement of hydrogen gas within fullerenelike nanoporous carbon

Nanoporous carbons and carbon nanostructures can store hydrogen at cryogenic temperatures but lack the volumetric and gravimetric capacity to be industrially significant. Recent inelastic neutron scattering experiments suggest a highly dense phase of hydrogen at temperatures well above the melting point of solid hydrogen. However, it remains unclear how pore geometry and intermolecular interactions enable these dense phases to exist, with dispersion (van der Waals) or electrostatic/induction suggested to be the key effects in slit and curved pores but their relative contributions have yet to be quantified. In this paper, we perform benchmark electronic structure calculations allowing the interactions between planar and curved aromatic molecules with hydrogen to be accurately determined. Dispersion was found to dominate over electrostatic and inductive effects with some many-body charge transfer (Dobson type-A) effects needed to capture the most highly curved structures. Density functional methods that include type-A many-body effects were found to accurately describe the intermolecular interactions at a fraction of the cost of coupled-cluster simulations and these approaches were used to calculate the energies inside large carbon bowl and slit pores. The interaction energies inside the bowl pores were found to depend on the orientation of the hydrogen molecule. This rotational barrier, modeled as a quantum hindered rotor, could reproduce the peak splitting observed in inelastic neutron scattering experiments, with weak splitting arising from bowl-like fullerene pores and strong splitting from highly confining nanotubelike pores. Increasing the fraction of such curved pores in nanoporous carbons may therefore offer a pathway to enhance their hydrogen-storage capacity. Moreover, the preferential adsorption of ortho hydrogen on nanotubelike pores could enable the storage of high-density hydrogen without the need to remove heat produced during the ortho-para hydrogen conversion.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Feature Engineering and Ensemble Methods for Imbalanced ICS Intrusion Detection: Pipeline Audit and Constrained Evaluation

Industries are becoming increasingly connected and are more vulnerable to cyberattacks due to the widened attack surface. Industrial Control Systems (ICS) are among the most critical sectors that malicious actors can target, as such attacks can cause significant operational disruption and physical damage. It is imperative to detect such attacks as early as possible. This paper evaluates constraint-conditioned optimistic performance estimates for traditional ML models in ICS intrusion detection (i.e., estimates obtained under contiguous, non-shuffled temporal evaluation without test-set alteration, but with pre-split feature engineering that may introduce temporal leakage, due to dataset constraints). Our findings are threefold. First, we quantify how iterative feature engineering affects tree-based ensemble performance and examine how pipeline decisions (split strategy, sampling scope, and cleaning policy) can inflate or reduce reported IDS results under constraint-bound evaluation. Second, we compare intrinsic class-imbalance handling across ensemble models. Third, under our current pipeline constraints (including pre-split feature engineering), CatBoost achieves the best performance on Water Storage Tank (accuracy: 0.9831, class-1 F1: 0.9682), while Light- GBM achieves the best performance on Gas Pipeline (accuracy: 0.9618, class-1 F1: 0.9086).

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Microsecond Carrier Lifetimes in Polycrystalline CdSeTe Heterostructures and in CdSeTe Thin Film Solar Cells

We report significant advances in understanding and reducing nonradiative Shockley-Read-Hall recombination in polycrystalline CdSe x Te 1-x , leading to microsecond charge carrier lifetimes. In undoped Al 2 O 3 -passivated heterostructures we find external radiative efficiency 0.2%, quasi-Fermi level splitting 950 mV, mobility 100 cm 2 /(Vs), and diffusion length 14 µm. In solar cells measured lifetimes can exceed 1 µs. We interpret this data to indicate MgZnO/CdSeTe interface recombination velocity <; 100 cm/s. Based on our results, it appears CdTe PV technology has potentially overcome longstanding “recombination lifetime” limitation and in the near future will transition to improving other aspects of device design.

41 EE - Solar Energy Technologies Office (EE-4S)↗
DOE OSTI2017

An optically passive method that rate doubles 2-GHz timing fiducials

Solid-state optical comb-pulse generators provide a convenient and accurate method to include timing fiducials in a streak camera image for time base correction. Commercially available vertical-cavity surface-emitting lasers (VCSEL’s) emitting in the visible currently in use can be modulated up to 2 GHz. An optically passive method is presented to interleave a time-delayed path of the 2-GHz comb with itself, producing a 4-GHz comb. This technique can be applied to VCSEL’s with higher modulation rates. A fiber-delivered, randomly polarized 2 GHz VCSEL comb is polarization split into s polarization and p polarization paths. One path is time delayed relative to the other by twice the 2-GHz rate with 1-ps accuracy; the two paths then recombine at the fiber-coupled output. High throughput (≥90%) is achieved by carefully using polarization beam-splitting cubes, a total internal reflection beam-path–steering prism, and antireflection coatings. The glass path-length delay block and turning prism are optically contacted together. The beam polarizer cubes that split and recombine the paths are precision aligned and permanently cemented into place. We expect the palm-sized, inline fiber-coupled, comb-rate–doubling device to maintain its internal alignment indefinitely.

optical comb-pulse generators, timing fiducials, s↗
DOE OSTI2015

SU-E-T-433: Field-In-Field Irradiation for Breast Cancer with VERO-4DRT System: A Feasibility Study

Purpose: The Vero-4DRT system is a dedicated system for high precision radiation therapy. However, the field size is limited at 15 cm x 15 cm and shapes by using multi-leaf collimator (MLC) without X-Jaw and Y-Jaw. Therefore VERO-4DRT system is not available to simple wedged irradiation for breast cancer. In this study, we suppose FIF with ring and/or tilt/pan angles whole breast irradiation (FIFWBI). The purpose of this study is to verify the feasibility of FIFWBI with VERO-4DRT system. Methods: As fundamental evaluation, we performed commissioning test with phantom. The absorbed dose evaluation at several reference points and dose distribution including split area were performed. We planned 10 demonstrative shapes in phantom for measuring these contents with i-plan workstation (BrainLAB). As clinical evaluation, the dose distribution and dose indexes were evaluated with actual patient data. Five patients with breast cancer were designed FIFWBI radiotherapy plan with split fields. Then, the dose distribution and dose indexes (including Dmax, Dmin, D95, D5 and Homogeneity index) were evaluated in these plans. Results: As the results of fundamental evaluation, all absorbed dose errors between calculated and measured doses were within 2%. The gamma passing rates with 2 mm/3% criteria in all cases were 96±2%. As the results of clinical evaluation, the values of Dmax, D95, D50, D5, and Homogeneity Index were 41.7±0.90 Gy, 49.4±0.34 Gy, 52.26±0.24 Gy, and 1.39±0.03, respectively. For Japanese breast cancer patients, this technique was feasible. However, the large split region was happened in FIFWBI in case of patient with large breast. Conclusion: We evaluated the FIFWBI technique with VERO-4DRT system. This technique is feasible for Japanese patients, but the patient with large breast should be disagreed with this technique.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2016

A region-based segmentation method for ultrasound images in HIFU therapy

Purpose: Precisely and efficiently locating a tumor with less manual intervention in ultrasound-guided high-intensity focused ultrasound (HIFU) therapy is one of the keys to guaranteeing the therapeutic result and improving the efficiency of the treatment. The segmentation of ultrasound images has always been difficult due to the influences of speckle, acoustic shadows, and signal attenuation as well as the variety of tumor appearance. The quality of HIFU guidance images is even poorer than that of conventional diagnostic ultrasound images because the ultrasonic probe used for HIFU guidance usually obtains images without making contact with the patient’s body. Therefore, the segmentation becomes more difficult. To solve the segmentation problem of ultrasound guidance image in the treatment planning procedure for HIFU therapy, a novel region-based segmentation method for uterine fibroids in HIFU guidance images is proposed. Methods: Tumor partitioning in HIFU guidance image without manual intervention is achieved by a region-based split-and-merge framework. A new iterative multiple region growing algorithm is proposed to first split the image into homogenous regions (superpixels). The features extracted within these homogenous regions will be more stable than those extracted within the conventional neighborhood of a pixel. The split regions are then merged by a superpixel-based adaptive spectral clustering algorithm. To ensure the superpixels that belong to the same tumor can be clustered together in the merging process, a particular construction strategy for the similarity matrix is adopted for the spectral clustering, and the similarity matrix is constructed by taking advantage of a combination of specifically selected first-order and second-order texture features computed from the gray levels and the gray level co-occurrence matrixes, respectively. The tumor region is picked out automatically from the background regions by an algorithm according to a priori information about the tumor position, shape, and size. Additionally, an appropriate cluster number for spectral clustering can be determined by the same algorithm, thus the automatic segmentation of the tumor region is achieved. Results: To evaluate the performance of the proposed method, 50 uterine fibroid ultrasound images from different patients receiving HIFU therapy were segmented, and the obtained tumor contours were compared with those delineated by an experienced radiologist. For area-based evaluation results, the mean values of the true positive ratio, the false positive ratio, and the similarity were 94.42%, 4.71%, and 90.21%, respectively, and the corresponding standard deviations were 2.54%, 3.12%, and 3.50%, respectively. For distance-based evaluation results, the mean values of the normalized Hausdorff distance and the normalized mean absolute distance were 4.93% and 0.90%, respectively, and the corresponding standard deviations were 2.22% and 0.34%, respectively. The running time of the segmentation process was 12.9 s for a 318 × 333 (pixels) image. Conclusions: Experiments show that the proposed method can segment the tumor region accurately and efficiently with less manual intervention, which provides for the possibility of automatic segmentation and real-time guidance in HIFU therapy.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2019

Response to comment on “Giant electromechanical coupling of relaxor ferroelectrics controlled by polar nanoregion vibrations”

Gehring et al . argue that a splitting observed by us in the transverse acoustic (TA) phonon in the relaxor ferroelectric Pb[(Mg 1/3 Nb 2/3 ) 1- x Ti x ]O 3 with x = 0.30 (PMN-30PT) is caused by a combination of inelastic-elastic multiple scattering processes called ghostons. Their argument is motivated by differences observed between their measurements made on a triple-axis spectrometer and our measurements on a time-of-flight spectrometer. We show that the differences can be explained by differences in the instrument resolution functions. We demonstrate that the multiple scattering conditions proposed by Gehring et al . do not work for our scattering geometry. We also demonstrate that, when a ghoston is present, it is too weak to detect and therefore cannot explain the splitting. Finally, this phonon splitting is just one part of the argument, and the overall conclusion of the original paper is supported by other results.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Phase transitions and photoinduced transformations at high pressure in the molecular donor-acceptor fullerene complex (Cd(dedtc){sub 2}){sub 2} · C{sub 60}

The Raman spectra of crystals of C{sub 60} fullerene-cadmium diethyldithiocarbamate molecular donor-acceptor complexes (Cd(dedtc){sub 2}){sub 2} · C{sub 60} were measured at pressures of up to 17 GPa, and the crystal lattice parameters of these complexes were determined at pressures of up to 6 GPa. An increase in pressure up to ∼2 GPa leads to changes in the Raman spectra, which are manifested by splitting of the intramolecular H{sub g}(1)-H{sub g}(8) phonon modes and by softening of the A{sub g}(2) mode of the C{sub 60} molecule. A further increase in pressure up to 17 GPa does not induce significant new changes to the Raman spectra, while a decrease is accompanied by the reverse transformation at a pressure of about 2 GPa. The pressure dependence of the lattice parameters also exhibits a reversible feature at 2 GPa related to a jumplike decrease in compressibility. All these data are indicative of a phase transition in the vicinity of 2 GPa related to the formation of covalent bonds between C{sub 60} molecules and, probably, the appearance of C{sub 120} dimers in fullerene layers. It was also found that, in the pressure interval from 2 to 6.3 GPa, the Raman spectra of complexes exhibit photoinduced transformations under prolonged exposure to laser radiation with a wavelength of λ = 532 nm and power density up to 5000 W/cm{sup 2}. These changes are manifested by splitting and softening of the A{sub g}(2) mode and resemble analogous changes accompanying the photopolymerization of C{sub 60} fullerene. The intensity of new bands exhibits exponential growth with increasing exposure time. The photopolymer yield depends on both the laser radiation power and external pressure. The A{sub g}(2) mode splitting under irradiation can be related to the formation of photo-oligomers with various numbers of intermolecular covalent bonds per C{sub 60} molecule.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Anisotropic spin–orbit stark effect in cubic semiconductors without an inversion center

The effect of external electric and magnetic fields on shallow donor levels in a semiconductor of the T{sub d} crystallographic class is analyzed. Application of an electric field eliminates the symmetry of the donor potential with respect to space inversion; as a result, corrections from the momentum-odd spin–orbit Dresselhaus term appear in the donor levels. In a strong electric field, such corrections determine the anisotropy of spin splitting of the donor levels relative to the directions of the external fields in the crystallographic coordinate system. Analytic expressions are derived for the spin splitting anisotropy for various relations between the magnitudes of the magnetic and electric fields. The results of this study can be used to determine the Dresselhaus spin–orbit interaction constant by a new method (in experiments on spin splitting of donor levels)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Investigation of a nonequilibrium polariton condensate in cylindrical micropillars in a strong magnetic field

We analyze the photoluminescence of a nonequilibrium polariton condensate in cylindrical micropillars etched on the surface of a high-Q GaAs microcavity in a wide range of detunings in a magnetic field up to 12 T for various levels of nonresonant laser pumping by nanosecond pulses. With such a method of excitation, a considerable effect of the interaction of the reservoir of photoexcited excitons with the condensate on the Zeeman splitting of the polariton condensate levels can be expected, which can lead to a decrease in its value and even to sign reversal. However, the measurements of photoluminescence in a wide range of optical excitation densities show that Zeeman splitting weakly depends on the optical pumping (its variation does not exceed 15% of the splitting in a field of 12 T). The estimation of the exciton density in the reservoir based on these data gives a value lower than 10{sup 8} cm{sup –2}. In addition, a noticeable decrease (by a factor of about 1.8) in the polariton condensation threshold in a magnetic field is detected.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

Anisotropy of the electron g factor in quantum wells based on cubic semiconductors

A new mechanism for the spin splitting of electron levels in asymmetric quantum wells based on GaAs-type semiconductors relative to rotations of the magnetic field in the well plane is suggested. It is demonstrated that the anisotropy of the Zeeman splitting (linear in a magnetic field) arises in asymmetric quantum wells due to the interface spin-orbit terms in the electron Hamiltonian. In the case of symmetric quantum wells, it is shown that the anisotropy of the Zeeman splitting is a cubic function of the magnitude of the magnetic field, depends on the direction of the magnetic field in the interface plane as the fourth-order harmonic, and is governed by the spin-orbit term of the fourth order by the kinematic momentum in the electron Hamiltonian of a bulk semiconductor.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Investigation of a Polariton Condensate in Micropillars in a High Magnetic Field

The photoluminescence of a nonequilibrium polariton condensate in cylindrical and rectangular micropillars etched on the surface of a high-Q GaAs microcavity is investigated in magnetic fields of up to 12 T. The measurements are carried out under different levels of nonresonant optical pumping with nanosecond laser pulses for a wide range of cavity detuning. As far as nonresonant excitation produces a high density of excitons in a reservoir, it should be expected that the exciton–polariton interaction, which depends on the pump level, has a considerable effect on the Zeeman splitting and polarization of the condensate. However, measurements of the Zeeman splitting and polarization in high magnetic fields demonstrate that only minor changes take place up to the highest available pump levels. This means that, in the case under study, the effect of exciton–polariton interaction on the polariton system is insignificant. At the same time, the data obtained provide an estimate for the exciton density in the reservoir. In contrast to cylindrical micropillars, the photoluminescence of the condensate in rectangular micropillars consists of two perpendicularly linearly polarized lines which retain a high degree of linear polarization even in a field as high as 12 T. The Zeeman splitting in this case is nearly independent of the pump power. The degrees of both circular and linear polarization change with pump power, but these changes are noticeably smaller than the ones predicted theoretically. This indicates that the system of polaritons in micropillars deviates considerably from thermodynamic equilibrium.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Data and scripts associated with the manuscript evaluating the hydrologic responses of the Pacific Northwest watersheds to wildfires (v2)

This data package is associated with the publication “Evaluating Post-fire Watershed Response to Varying Burn Severity and Precipitation Regimes Using Fully-distributed and Integrated Hydrologic Models” submitted to Journal of Hydrology (Li et al. 2025). In this study, we employed the Advanced Terrestrial Simulator (ATS), an integrated watershed model that couples surface flow, subsurface flow, and canopy biophysical processes, to investigate post-fire hydrologic responses in a few selected watersheds with varying burn severity.The data package contains the required input data (meteorological forcing, Leaf Area Index, wildfire burn severities, etc.) to run the model, configuration files, the Jupyter notebooks in Python to pre-process and post-process data, the figures in the manuscript, and the modeling output files. The variables include watershed-averaged evapotranspiration, watershed-averaged surface/subsurface/canopy water content, and river discharge at watershed outlet.The data package contains a file-level metadata that lists and describes all the files contained in the data package (ATS_flmd.csv), a data dictionary file that defines columns headers across all csv files contained in the data package (ATS_dd.csv), a data package level readme file (the current file), and four zipped folders.The ‘data’ folder provides data needed to run the model in .h5, .i2s, .xyz, .shp, and .exo formats. The sub-folders are for each data types. The ‘model’ folder provides input files (.xml format) and essential model outputs. Each sub-folder provides the files from each simulated watershed. The ‘notebooks’ folder provides the Jupyter notebooks (.ipynb format) for pre- and post- processing model files, and for producing the figures in the manuscript. The ‘figures’ folder provides the figures associated with manuscript in .pdf and .png formats.The ‘model’ folder and the ‘data’ folder have been split into 5GB-large pieces using the Linux command ‘split -b 5120m model.zip model.zip.’ and ‘split -b 5120m data.zip data.zip.’, respectively. They can be merged back using the Linux command ‘cat model.zip.* > model.zip’ and ‘cat data.zip.* > data.zip’, respectively.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2019

Searches for electroweak production of supersymmetric particles with compressed mass spectra in s = 13 TeV p p collisions with the ATLAS detector

This paper presents results of searches for electroweak production of supersymmetric particles in models with compressed mass spectra. The searches use 139/fb of sqrt(s) = 13 TeV proton-proton collision data collected by the ATLAS experiment at the Large Hadron Collider. Events with missing transverse momentum and two same-flavor, oppositely charged, low transverse momentum leptons are selected, and are further categorized by the presence of hadronic activity from initial-state radiation or a topology compatible with vector-boson fusion processes. The data are found to be consistent with predictions from the Standard Model. The results are interpreted using simplified models of R-parity-conserving supersymmetry in which the lightest supersymmetric partner is a neutralino with a mass similar to the lightest chargino, the second-to-lightest neutralino or the slepton. Lower limits on the masses of charginos in different simplified models range from 193 GeV to 240 GeV for moderate mass splittings, and extend down to mass splittings of 1.5 GeV to 2.4 GeV at the LEP chargino bounds (92.4 GeV). Similar lower limits on degenerate light-flavor sleptons extend up to masses of 251 GeV and down to mass splittings of 550 MeV. Constraints on vector-boson fusion production of electroweak SUSY states are also presented.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2013

Nature of the zero-bias conductance peak associated with Majorana bound states in topological phases of semiconductor-superconductor hybrid structures

Rashba spin-orbit coupled semiconductor-superconductor hybrid structures in the presence of Zeeman splitting have emerged as the first experimentally realizable topological superconductor supporting zero-energy Majorana bound states. However, recent experimental studies in these hybrid structures are not in complete agreement with the theoretical predictions, for example, the observed height of the zero-bias conductance peak (ZBCP) associated with the Majorana bound states is less than 10% of the predicted quantized value 2e 2 /h. We try to understand the sources of various discrepancies between the recent experiments and the earlier theories by starting from a microscopic theory and studying non-equilibrium transport in these systems at arbitrary temperatures and applied bias voltages. Our approach involves quantum Langevin equations and non-equilibrium Green’s functions. Here we are able to model the tunnel coupling between the one-dimensional semiconductor-superconductor hybrid structure and the metallic leads realistically; study the role of tunnel coupling on the height of the ZBCP and the subgap conductance; predict the nature of the splitting of the ZBCP with an increasing magnetic field beyond the critical field; show the behavior of the ZBCP with an increasing gate-controlled onsite potential; and study the evolution of the full differential conductance across the topological quantum phase transition. When the applied magnetic field is quite large compared to the Rashba splitting and the bulk energy gap is much reduced, we find the ZBCP even for an onsite potential much larger than the applied magnetic field. The height of the corresponding ZBCP depends on the tunnel coupling even at zero temperature and can be much smaller than 2e 2 /h.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Photoelectrochemical Hydrogen Production (Final Report)

The objectives of this project, covering two phases and an additional extension phase, were the development of thin film-based hybrid photovoltaic (PV)/photoelectrochemical (PEC) devices for solar-powered water splitting. The hybrid device, comprising a low-cost photoactive material integrated with amorphous silicon (a-Si:H or a-Si in short)-based solar cells as a driver, should be able to produce hydrogen with a 5% solar-to-hydrogen conversion efficiency (STH) and be durable for at least 500 hours. Three thin film material classes were studied and developed under this program: silicon-based compounds, copper chalcopyrite-based compounds, and metal oxides . With the silicon-based compounds, more specifically the amorphous silicon carbide (a-SiC), we achieved a STH efficiency of 3.7% when the photoelectrode was coupled to an a-Si tandem solar cell, and a STH efficiency of 6.1% when using a crystalline Si PV driver. The hybrid PV/a-SiC device tested under a current bias of -3~4 mA/cm 2 , exhibited a durability of up to ~800 hours in 0.25 M H 2 SO 4 electrolyte. Other than the PV driver, the most critical element affecting the photocurrent (and hence the STH efficiency) of the hybrid PV/a-SiC device was the surface energetics at the a-SiC/electrolyte interface. Without surface modification, the photocurrent of the hybrid PEC device was ~1 mA/cm 2 or lower due to a surface barrier that limits the extraction of photogenerated carriers. We conducted an extensive search for suitable surface modification techniques/materials, of which the deposition of low work function metal nanoparticles was the most successful. Metal nanoparticles of ruthenium (Ru), tungsten (W) or titanium (Ti) led to an anodic shift in the onset potential. We have also been able to develop hybrid devices of various configurations in a monolithic fashion and optimized the current matching via altering the energy bandgap and thickness of each constituent cell. As a result, the short-circuit photocurrent density of the hybrid device (measured in a 2-electrode configuration) increased significantly without assistance of any external bias, i.e. from ≤1 mA/cm 2 to ~5 mA/cm 2 . With the copper chalcopyrite compounds, we have achieved a STH efficiency of 3.7% in a coplanar configuration with 3 a-Si solar cells and one CuGaSe 2 photocathode. This material class exhibited good durability at a photocurrent density level of -4 mA/cm 2 (“5% STH” equivalent) at a fixed potential (-0.45 V RHE ). A poor band-edge alignment with the hydrogen evolution reaction (HER) potential was identified as the main limitation for high STH efficiency. Three new pathways have been identified to solve this issue. First, PV driver with bandgap lower than that of amorphous silicon were investigated. Crystalline silicon was identified as possible bottom cell. Mechanical stacks made with one Si solar cell and one CuGaSe 2 photocathode were built. A 400 mV anodic shift was observed with the Si cell, leading to photocurrent density of -5 mA/cm 2 at 0V RHE (compared to 0 mA/cm 2 at the same potential without PV driver). We also investigated the use of p-n junctions to shift CuGaSe 2 flatband potential anodically. Reactively sputtered zinc oxy-sulfide thin films was evaluated as n-type buffer and deposited on CuGaSe 2 . Ruthenium nanoparticles were then added as HER catalyst. A 250 mV anodic shift was observed with the p-n junction, leading to photocurrent density at 0V RHE of -1.5 mA/cm 2 . Combining this device with a Si solar cell in a mechanical stack configuration shifted the onset potential further (+400 mV anodically), leading to photocurrent density of -7 mA/cm 2 at 0V RHE . Finally, we developed wide bandgap copper chalcopyrite thin film materials. We demonstrated that Se can be substituted with S using a simple annealing step. Photocurrent densities in the 5-6 mA/cm 2 range were obtained with red 2.0eV CuInGaS 2 photocathodes. With the metal oxide compounds, we have demonstrated that a WO 3 -based hybrid photoelectrode was feasible. Specifically, we showed that WO 3 paired with an a-Si tandem solar cell can generate short circuit photocurrent density of 2.5 mA/cm 2 , equivalent to STH efficiency of 3.1%. Long-term durability tests demonstrated WO 3 ability to split water over extended periods, for up to 600 hours at current density levels of 2.0-2.5 mA/cm 2 . Efforts have been done to decrease WO 3 bandgap using foreign elements incorporation. We did not manage to reduce the bandgap of WO 3 with this method. However, more promising results have been achieved with bilayered systems, where only the top part of WO 3 films was modified. Also, we have demonstrated that alloying WO 3 with CuO can form 2.2eV bandgap CuWO 4 . Incorporating conductive carbon nanotubes in CuWO 4 reduced its intrinsic bulk resistance. Saturation photocurrent densities in the 0.4-0.5 mA/cm 2 range were achieved. Recently, in collaboration with University of Texas at Arlington, we have identified new quaternary metal oxides with CuWO 4 as primary material host. Our experimental work on ceramics confirmed the theoretical calculations that crowned bismuth as a possible candidate to improve CuWO 4 water splitting efficiency.

08 HYDROGEN↗
DOE OSTI2014

Critical Research for Cost-Effective Photoelectrochemical Production of Hydrogen

The objective of this project is to develop critical technologies required for cost-effective production of hydrogen from sunlight and water using a-Si triple junction solar cell based photo-electrodes. In this project, Midwest Optoelectronics, LLC (MWOE) and its collaborating organizations utilize triple junction a-Si thin film solar cells as the core element to fabricate photoelectrochemical (PEC) cells. Triple junction a-Si/a-SiGe/a-SiGe solar cell is an ideal material for making cost-effective PEC system which uses sun light to split water and generate hydrogen. It has the following key features: 1) It has an open circuit voltage (Voc ) of ~ 2.3V and has an operating voltage around 1.6V. This is ideal for water splitting. There is no need to add a bias voltage or to inter-connect more than one solar cell. 2) It is made by depositing a-Si/a-SiGe/aSi-Ge thin films on a conducting stainless steel substrate which can serve as an electrode. When we immerse the triple junction solar cells in an electrolyte and illuminate it under sunlight, the voltage is large enough to split the water, generating oxygen at the Si solar cell side (for SS/n-i-p/sunlight structure) and hydrogen at the back, which is stainless steel side. There is no need to use a counter electrode or to make any wire connection. 3) It is being produced in large rolls of 3ft wide and up to 5000 ft long stainless steel web in a 25MW roll-to-roll production machine. Therefore it can be produced at a very low cost. After several years of research with many different kinds of material, we have developed promising transparent, conducting and corrosion resistant (TCCR) coating material; we carried out extensive research on oxygen and hydrogen generation catalysts, developed methods to make PEC electrode from production-grade a-Si solar cells; we have designed and tested various PEC module cases and carried out extensive outdoor testing; we were able to obtain a solar to hydrogen conversion efficiency (STH) about 5.7% and a running time about 480 hrs, which are very promising results; we have also completed a techno-economic analysis of our PEC system, which indicates that a projected hydrogen generation cost of $2/gge is achievable with a 50 Ton-per-day (TPD) scale under certain conditions.

08 HYDROGEN↗
DOE OSTI2016

Electric Grid Expansion Planning with High Levels of Variable Generation

Renewables are taking a large proportion of generation capacity in U.S. power grids. As their randomness has increasing influence on power system operation, it is necessary to consider their impact on system expansion planning. To this end, this project studies the generation and transmission expansion co-optimization problem of the US Eastern Interconnection (EI) power grid with a high wind power penetration rate. In this project, the generation and transmission expansion problem for the EI system is modeled as a mixed-integer programming (MIP) problem. This study analyzed a time series creation method to capture the diversity of load and wind power across balancing regions in the EI system. The obtained time series can be easily introduced into the MIP co-optimization problem and then solved robustly through available MIP solvers. Simulation results show that the proposed time series generation method and the expansion co-optimization model and can improve the expansion result significantly after considering the diversity of wind and load across EI regions. The improved expansion plan that combines generation and transmission will aid system planners and policy makers to maximize the social welfare. This study shows that modelling load and wind variations and diversities across balancing regions will produce significantly different expansion result compared with former studies. For example, if wind is modeled in more details (by increasing the number of wind output levels) so that more wind blocks are considered in expansion planning, transmission expansion will be larger and the expansion timing will be earlier. Regarding generation expansion, more wind scenarios will slightly reduce wind generation expansion in the EI system and increase the expansion of other generation such as gas. Also, adopting detailed wind scenarios will reveal that it may be uneconomic to expand transmission networks for transmitting a large amount of wind power through a long distance in the EI system. Incorporating more details of renewables in expansion planning will inevitably increase the computational burden. Therefore, high performance computing (HPC) techniques are urgently needed for power system operation and planning optimization. As a scoping study task, this project tested some preliminary parallel computation techniques such as breaking down the simulation task into several sub-tasks based on chronology splitting or sample splitting, and then assigning these sub-tasks to different cores. Testing results show significant time reduction when a simulation task is split into several sub-tasks for parallel execution.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗