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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Blending low-carbon hydrogen with natural gas: Impact on energy and life cycle emissions in natural gas pipelines

In this article, hydrogen (H 2 ) is considered an alternative energy carrier to reduce greenhouse gas (GHG) emissions related to power and heat generation. A quantitative analysis was conducted to estimate the energy intensity and GHG emissions associated with the transportation of NG/H 2 mixture in high-pressure transmission pipeline, considering blending ratios up to 100% of low-carbon H 2 . The life cycle emissions were obtained by including upstream supply chain emissions, compression and transportation emissions, and end use combustion emissions of the NG/ H 2 blend. This study accounts for global warming potential of fugitive methane and H 2 emissions associated with pipeline transportation of the blend in the life cycle analysis. A significant reduction in the overall life cycle GHG emissions can be achieved when delivering the same volume throughput but at a reduced energy flow to end users. However, to maintain the nominal energy throughput of the pipeline regardless of the H 2 mole fraction, a maximum reduction of about 6% is obtained as the H 2 mole fraction in the blend will be practically limited to approximately 30% H 2 when the pipeline operates at capacity.

03 NATURAL GAS↗
DOE OSTI2022

Assessment of Wind Energy Resource Potential for Future Human Missions to Mars

Energy sustainability and redundancy for surface habitats, life support systems and scientific instrumentation represent one of the highest-priority issues for future crewed missions to Mars. However, power sources utilized for the current class of robotic missions to Mars may be potentially dangerous near human surface habitats (for example, nuclear) or lack stability on diurnal or seasonal timescales (for example, solar) that cannot be easily compensated for by power storage. Here, we evaluate the power potential for wind turbines as an alternative energy resource on the Mars surface. Using a state-of-the-art Mars global climate model, we analyse the total planetary Martian wind potential and calculate its spatial and temporal variability. We find that wind speeds at some proposed landing sites are sufficiently fast to provide a stand-alone or complementary energy source to solar or nuclear power. While several regions show promising wind energy resource potential, other regions of scientific interest can be discarded based on the natural solar and wind energy potential alone. We demonstrate that wind energy compensates for diurnal and seasonal reductions in solar power particularly in regions of scientific merit in the midlatitudes and during regional dust storms. Critically, proposed turbines stabilize power production when combined with solar arrays, increasing the percent time that power exceeds estimated mission requirements from ~40% for solar arrays alone to greater than 60-90% across a broad fraction of the Mars surface. We encourage additional study aimed at advancing wind turbine technology to operate efficiently under Mars conditions and to extract more power from Mars winds.

atmospheric dynamics↗
DOE OSTI2022

Advanced Isotope Separation Technology for Fusion Fuel

Deuterium-tritium fusion is the easiest nuclear fusion reaction among known fusion reactions. Since tritium is extremely rare, it is artificially produced by irradiating lithium metal. The separation, isolation, and storage of the tritium isotope has been a major focus of the Savannah River Site (SRS) for many decades. Thermal diffusion, fractional absorption, and cryogenic distillation have all been used in the past, and each has significant operational and safety challenges. A process known as the Thermal Cycling Absorption Process (TCAP) was invented at SRS, and because of its overwhelming advantages in safety, efficiency, size, and reduced tritium inventory, it has replaced all other hydrogen isotope separation processes at SRS. Here, the working principles and current development of hydrogen isotope separation using TCAP at SRS are explained as a potential advanced isotope separation process for the fusion fuel cycle.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Summertime Post-Cold-Frontal Marine Stratocumulus Transition Processes over the Eastern North Atlantic

Abstract Marine boundary layer (MBL) cloud morphology associated with two summertime cold fronts over the eastern North Atlantic (ENA) is investigated using high-resolution simulations from the Weather Research and Forecasting (WRF) Model and observations from the Atmospheric Radiation Measurement (ARM) ENA Climate Research Facility. Lagrangian trajectories are used to study the evolution of post-cold-frontal MBL clouds from solid stratocumulus to broken cumulus. Clouds within specified domains in the vicinity of transitions are classified according to their degree of decoupling, and cloud-base and cloud-top breakup processes are evaluated. The Lagrangian derivative of the surface latent heat flux is found to be strongly correlated with that of the cloud fraction at cloud base in the simulations. Cloud-top entrainment instability (CTEI) is shown to operate only in the decoupled MBL. A new indicator of inversion strength at cloud top that employs the vertical gradients of equivalent potential temperature and saturation equivalent potential temperature, which can be computed directly from soundings, is proposed as an alternative to CTEI. Overall, results suggest that the deepening–warming hypothesis suggested by Bretherton and Wyant explains many of the characteristics of the summertime postfrontal MBL evolution of cloud structure over the ENA, thereby widening the phase space over which the hypothesis may be applied. A subset of the deepening–warming hypothesis involving warming initially dominating over moistening is proposed. It is postulated that changes in climate change–induced modifications in cold-frontal structure over the ENA may be accompanied by coincident changes in the location and timing of MBL cloud transitions in the post-cold-frontal environment.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Assessing Arctic low-level clouds and precipitation from above – a radar perspective

Most Arctic clouds occur below 2 km altitude as revealed by CloudSat satellite observations. However, recent studies suggest that the relatively coarse spatial resolution, low sensitivity, and blind zone of the radar installed on CloudSat may not enable it to comprehensively document low-level clouds. We investigate the impact of these limitations on the Arctic low- level cloud fraction, which is the amount of cloudy points with respect to all points as a function of height, derived from CloudSat radar observations. For this purpose, we leverage highly resolved vertical profiles of low-level cloud fraction derived from downlooking Microwave Radar/radiometer for Arctic Clouds (MiRAC) radar reflectivity measurements. MiRAC has been operated during four aircraft campaigns taking place in the vicinity of Svalbard during different times of the year and covering more than 25,000 km. This allows us to study the dependence of CloudSat limitations on different synoptic and surface conditions.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Integration of Total-Sky Imager Data with a Physics-Based Smart Persistence Model for Intra-Hour Forecasting of Solar Radiation

Short-term solar forecasting models based solely on global horizontal irradiance (GHI) measurements are often unable to discriminate the forecasting of the factors affecting GHI from those that can be precisely computed by atmospheric models. Our previous study introduced a Physics-based Smart Persistence model for Intra-hour forecasting of solar radiation (PSPI) that decomposed the forecasting of GHI into the computation of extraterrestrial solar radiation and solar zenith angle and the forecasting of cloud albedo and cloud fraction. The extraterrestrial solar radiation and solar zenith angle were accurately computed by the Solar Position Algorithm (SPA) developed at the National Renewable Energy Laboratory (NREL). A cloud retrieval technique was used to estimate cloud albedo and cloud fraction from surface-based observations of GHI. With the assumption of persistent cloud structures, the cloud albedo and cloud fraction were predicted for future time steps using a two-stream approximation and a 5-minute exponential weighted moving average, respectively. The model evaluation indicated the estimation and forecast of cloud fraction mostly contributed to the uncertainty of the PSPI though it overcame the persistence and smart persistence models in all forecast time horizons between 5 and 60 minutes. This study aims to enhance the PSPI by ingesting surface-based observations of cloud fraction from a total sky imager (TSI). The estimation and forecast of cloud albedo is correspondingly improved by utilizing the cloud fraction observations and thus leads to more accurate GHI forecast. Various time-series analysis methods are also investigated on the forecasting of cloud fraction and cloud albedo for further improving the GHI forecast. These improvements are valuable for many applications, such as forecasting energy use for buildings, grid operations, and ultimately bringing down the cost of solar energy.

14 SOLAR ENERGY↗
DOE OSTI2021

AGR-5/6/7 Fuel Fabrication Report

The U.S. Department of Energy Office of Nuclear Energy (DOE NE) and the Idaho National Laboratory (INL) Advanced Reactor Technologies (ART) Advanced Gas Reactor (AGR) Fuel Development and Qualification program (referred to as AGR Fuel program hereafter) are pursuing qualification of tristructural isotropic (TRISO) coated particle fuel for use in high temperature gas cooled reactors (HTGRs). The AGR Fuel program was established to provide a fuel qualification data set in support of the licensing and operation of an HTGR. BWX Technologies Nuclear Operations Group (BWXT-NOG) was subcontracted to fabricate the fuel for the AGR program. Several investments and innovations were realized in preparation to fabricate fuel for the AGR-5/6/7 irradiation experiments that brought fuel fabrication fully out of the laboratory and into engineering-scale operations. These included: • Increased the kernel fabrication line capacity and uniformity • Upgraded ancillary support equipment and processes for the tristructural isotropic (TRISO) coating furnace • Demonstrated efficient production of the matrix precursor powder by dry jet milling of co mingled components • Demonstrated an engineering-scale method for quick and efficient overcoating TRISO particles with the matrix precursor • Demonstrated an automated, multi cavity compacting system with a volumetric feed system • Demonstrated a combined-cycle thermal treatment furnace These changes increased production rates of some of these processes by an order of magnitude or more while eliminating the use of flammable solvents, multiple grinding and sorting operations, and the weighing out of individual die charges. Three fuel kernel lots were fabricated for production of the fuel for AGR-5/6/7. The initial lot (J52R-16-39316) was certified to fuel specifications but was not used because the kernels had a high fraction of internal fissures that caused an unacceptable fraction of the kernels to fragment when charged to the coating furnace where the TRISO coating would be deposited. Fragmented kernels increased the dispersed uranium in the particles and produced a worrisome fraction of dimpled particles with an elevated probability of in-pile failure. After some efforts to identify the cause of the fissure formation, two additional lots were produced with much lower fissure fractions, J52R-16-69317 and 69318. The latter kernel lot was a backup to the first and was not needed. Multiple kernel batches were composited to form each of the lots so as to simulate a commercial-scale operation where kernel batches would also be composited. Multiple TRISO coating runs were performed and the product characterized so that several could be composited into a TRISO lot. TRISO lot J52R-16-98005 conformed to all fuel specifications except the mean outer pyrocarbon (OPyC) layer thickness was thinner than specified. Furthermore, it was determined that the TRISO lot had a dispersed uranium fraction (DUF) that might result in the compacts not meeting the DUF specification. A review of the role of the OPyC layer and consequences of the DUF by the Technical Coordination Team and INL concluded that the fuel was acceptable for use in the AGR-5/6/7 irradiation experiment. The TRISO particles were overcoated with the matrix precursor that had been produced in a jet-milling operation. The overcoating was performed in equipment originally designed to coat pharmaceuticals. The overcoating process performed well; producing highly spherical and uniform overcoats requiring little upgrading and no recycle or rework. TRISO particles were overcoated with the matrix precursor to achieve nominal volumetric packing fractions (PFs) of TRISO particles of 25% and 40% for the irradiation experiments. The 40% PF compacts occupy the first and fifth test capsule in the test train while the inner three capsules are loaded with 25% PF compacts. The resinated graphite matrix precursor powder was a derivative of the German A3-27 matrix formulation, which differs from previous AGR irradiation campaigns that used an A3-3 formulation. Jet milling of the matrix powder precursor produced a finer mean graphite particle size than the milling operations used for the A3-3 matrix powder precursor. Changes made in the matrix formula and equipment yielded compacts with significantly higher matrix density than was attained in previous AGR irradiation campaigns. The changes in the matrix formulation and the means of milling the powders also complicated resolution of the three fuel compact defect fractions, DUF, exposed kernel fraction (EKF), and the silicon carbide defect fraction (SDF). Characterization data from BWXT-NOG had some anomalous results, so samples of the fuel compacts and overcoated TRISO particles were also analyzed by Oak Ridge National Laboratory (ORNL) to ensure that the defect fractions were accurately characterized.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2020

EVALUATION OF CONTROLLED END GAS AUTO IGNITION WITH EXHAUST GAS RECIRCULATION IN A STOICHIOMETRIC, SPARK IGNITED, NATURAL GAS ENGINE

Many stationary and heavy-duty on-road natural gas fueled engines today operate under stoichiometric conditions with a three-way catalyst. The disadvantage of stoichiometric natural gas engines compared to lean-burn natural gas and diesel engines is lower efficiency, resulting primarily from lower power density and compression ratio. Exhaust gas recirculation (EGR) coupled with advanced combustion controls can enable operation with higher compression ratio and power density, which yields higher efficiency. This also results in engine operation between the limits of knock and misfire. Operation between these limits has been named controlled end gas auto-ignition (C-EGAI) and can be used to improve the brake efficiency of the engine. Various methods of cylinder pressure-based knock quantification were explored to implement C-EGAI. The indicated quantification methods are used for the implementation of a control scheme for C-EGAI with a relation to the fractional heat release due to auto-ignition. A custom EGR system was built and the effect of EGR on the performance of a stochiometric, spark ignited, natural gas engine is evaluated. C-EGAI is implemented and the optimal parameters are determined for peak performance under EGR and C-EGAI conditions. In this study, knock detection is used for the recognition, magnitude, and location of the auto-ignition events. Cylinder pressure-based knock detection was the primary method for determining the occurrence and location of knock but was also used for implementing the ignition control scheme for controlled end gas auto-ignition. The combustion intensity metric (CIM) enabled parametric ignition timing control which allowed for the creation of a relationship between fractional heat release due to auto-ignition and CIM. Many stationary and heavy-duty on-road natural gas fueled engines today operate under stoichiometric conditions with a three-way catalyst. The disadvantage of stoichiometric natural gas engines compared to lean-burn natural gas and diesel engines is lower efficiency, resulting primarily from lower power density and compression ratio. Exhaust gas recirculation (EGR) coupled with advanced combustion controls can enable operation with higher compression ratio and power density, which yields higher efficiency. This also results in engine operation between the limits of knock and misfire. Operation between these limits has been named controlled end gas auto-ignition (C-EGAI) and can be used to improve the brake efficiency of the engine. Various methods of cylinder pressure-based knock quantification were explored to implement C-EGAI. The indicated quantification methods are used for the implementation of a control scheme for C-EGAI with a relation to the fractional heat release due to auto-ignition. A custom EGR system was built and the effect of EGR on the performance of a stochiometric, spark ignited, natural gas engine is evaluated. C-EGAI is implemented and the optimal parameters are determined for peak performance under EGR and C-EGAI conditions. In this study, knock detection is used for the recognition, magnitude, and location of the auto-ignition events. Cylinder pressure-based knock detection was the primary method for determining the occurrence and location of knock but was also used for implementing the ignition control scheme for controlled end gas auto-ignition. The combustion intensity metric (CIM) enabled parametric ignition timing control which allowed for the creation of a relationship between fractional heat release due to auto-ignition and CIM. Both exhaust gas recirculation and controlled end gas auto-ignition were analyzed with a cooperative fuel research (CFR) engine modified for boosted fuel/air intake. The data was interpreted to provide a proper evaluation of unique analytical methods to quantify the results of C_EGAI and characterize the live auto-ignition events. The control variables for this method of C-EGAI were optimized with EGR conditions to generate the point of peak performance on the CFR engine under stoichiometric, spark ignited, natural gas conditions.

Bayliff, Scott Michael↗
DOE OSTI2021

Exploiting the Liquid Phase to Enhance the Cross-Coupling of Alcohols over Nanoporous Gold Catalysts

Controlling selectivity in the cross-coupling of two similar compounds is a classic challenge in heterogeneous catalysis. Here it is shown that the phase in which the catalysis is performed has a dramatic impact on the selectivity of the oxidative coupling of alcohols to esters over unsupported nanoporous gold catalysts, affording nearly optimal cross-coupling to a single ester at equimolar concentrations in the liquid. Operation in the liquid vs the gas phase affects 1) the relative C-H activation rates of methoxy and 1-propoxy, 2) the fraction of C-H activation which leads to esters vs aldehydes, and 3) the fraction of esters which result from cross-coupling vs self-coupling. While activation of the critical adsorbed reactive alkoxy intermediate is faster for 1-propoxy than methoxy in both phases, the liquid phase is more effective in coupling the resulting aldehyde with adsorbed methoxy or 1-propoxy to yield an ester. Additionally, operation in the liquid phase promotes cross-coupling to methyl propionate, whereas in the gas-phase self-coupling of 1-propanol to propyl propionate is favored. The promotion of self-coupling in the gas phase results from the stabilization of larger alkoxides on the surface by Au-alkyl van der Waals forces. However, such forces do not appear dominant in the liquid phase, as evidenced by similar cross-coupling selectivities of methanol with ethanol, 1-propanol, and 1-butanol. Introducing steric hindrance into the higher alcohol (i.e., 2-methyl-1-propanol) further promotes cross-coupling. Here, this promotion is attributed to a kinetic preference for an aldehyde to couple with less-hindered alkoxides. Altogether, these findings demonstrate that alcohol cross-coupling selectivities are strongly impacted by the phase in which the catalysis is conducted, thus altering the phase provides opportunities for selective and efficient chemical syntheses.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Model predictive control of mixing controlled compression ignition operation for low reactivity fuels

Using gasoline or other low reactivity fuels with a pilot injection or port fuel injection in a compression ignition engine has shown great potential in reducing NOx emissions while keeping high thermal efficiency compared to diesel. However, excessive combustion noise is caused by a high maximum pressure rise rate in the cylinder due to the higher fractions of premixed charge of the low-reactivity fuel. This noise can result in structural damage to engine components and as such, combustion noise limits the range of the operating parameters and makes the control of such engines challenging. In this study, a simulation environment was built up in MATLAB/Simulink leveraging a physics-based zero-dimension combustion model to capture the in-cylinder pressure time traces as well as metrics relevant to thermal efficiency and combustion noise. Here, in order to also facilitate the control of emissions, machine learning models were investigated to capture NOx emissions. A kernel-based extreme learning machine (K-ELM) performed best and had a coefficient of correlation (R-squared) of 0.998. The combustion and NOx emission models are valid for not only conventional gasoline fuel but also oxygenated alternative fuel blends at three different pilot injection strategies. In order to track key combustion metrics while keeping noise and emissions within constraints, a model predictive control (MPC) was applied for a compression ignition engine operating with a range of potential fuels and fuel injection strategies. The MPC is validated under different scenarios, including a load step change, fuel type change, and injection strategy change, with proportional–integral (PI) control as the baseline. The simulation results show that MPC reduces about 26% of ringing intensity in the transient process and 17% at the steady state for E30. Generally, MPC can optimize the overall performance through modifying the main injection timing, pilot fuel mass, and exhaust gas recirculation (EGR) fraction.

42 ENGINEERING↗
DOE OSTI2025

Implementation and evaluation of multi-dual mode counter-current chromatography in the CUP Modeler software

Counter-current chromatography (CCC) is a separation technique that utilizes immiscible solvent pairs as stationary and mobile phases, which imparts numerous benefits compared to solid-liquid chromatography including the ability to treat either the more-dense or less-dense solvent layer as the mobile phase. Multi-dual mode (MDM) is a CCC elution mode capable of improving the separation of closely eluting compounds by alternating upper- and lower-layer solvent flows in opposing directions within the same separation. While some effort has been made to model MDM, implementation of these models in experimental design has yet to be widely adopted. Accordingly, we further developed our previously published cell utilized partitioning (CUP) model to include MDM predictions with CCC and packaged the full suite of CUP modeling capabilities into a user-friendly, open-source tool called the CUP Modeler. The mathematical model for MDM CCC was derived and validated with experimental separation of ethyl guaiacol (EG) and ethyl phenol (EP), two compounds that co-elute in our previously demonstrated reductive catalytic fractionation (RCF) lignin monomer isolation method. The developed MDM model provided insights into the effect of multiple operating parameters - including stationary phase retention, flow rate, column efficiency, feed concentration ratio, selectivity factor, and solute distribution ratios - on the separation yields, productivity, and purities. Our model agreed with prevailing understanding of MDM but also revealed new insights including that the ideal distribution ratios for co-eluting solutes to be separated by MDM is between 1.1 and 1.5, with the lower value ideally close to 1.25. Overall, this work provides fundamental insights for MDM process design and enables broader adoption of general liquid-liquid chromatography with a new, open-source user-friendly interface.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Achievement of a high-density, high-confinement, and high-beta tokamak plasma regime in DIII-D, and implications for a lower-current path for ITER and FPP

Experiments on DIII-D have demonstrated a density-confinement synergy that enables sustainment of high performance in a previously unattained parameter regime of simultaneous very high energy confinement quality (H 98y2 ≥ 1.5), very high line-average density Greenwald fraction (ƒ Gr = πa 2 < n >/I P ≥ 1.4), and high toroidal beta (β T ≥ 3%). Tokamak operation in this regime is essential for a compact steady-state FPP, as well as for Q=10 with 500 MW of fusion power in ITER at I P << 15 MA. These experiments leveraged the knowledge that, in the high-poloidal-beta (β P ) regime, impurity and density gradients can enhance turbulence stabilization caused by high α MHD (α MHD ~(dβ P )⁄dr). This was described by theoretical predictions and gyrokinetic transport simulations [M.T. Kotschenreuther et al, 2024 Nucl. Fusion, 64 076033], and later confirmed by experiments on DIII-D [S. Ding et al, 2024 Nature 629 555]. To increase both β P and β T , the new experiments increased the ideal-wall stability β N -limit by using a smaller plasma-outer wall distance and higher triangularity in the plasma cross section (top/bottom average δ~0.9), enabled by the recent “shape & volume rise” (SVR) modification to the DIII-D divertor. The higher triangularity also contributed to achieving higher ƒ Gr by enabling higher pedestal density. At high density, the pedestal is ballooning limited and exhibits small and frequent ELMs, while the divertor is near detachment even without any impurity seeding. High plasma performance was attained and sustained reproducibly, with the eventual terminations brought about by an MHD mode destabilized as the current profile slowly continued to evolve. A path to stationary fully noninductive operation might include ECH injection to reduce both core impurity accumulation and the electron collisionality, thus increasing the bootstrap current. These experiments provide the first experimental demonstration of the ƒ Gr , H 98y2 , and β T values required simultaneously for ITER Q = 10 at I P < 10 MA, pointing to practical ways to improve the energy confinement in a fusion reactor.

Garofalo, Andrea M. [General Atomics, San Diego, C↗
DOE OSTI2026

"Lignin First" Catalytic Biomass Fractionation: Cooperative Research and Development (Final Report)

In this work, a continuous zwitterionic chromatography using simulated moving beds will be conducted to separate Li and Mg from brines. The existing program that ExxonMobil is carrying out with Clariant and Genomatica is consistent with all pioneer cellulosic fuels plants inasmuch as biomass enters the facility and is processed, in its entirety, through at least the hydrolysis step of biochemical conversion. This approach creates significant operating challenges as biomass can vary widely in composition and mechanical properties across and within a given biomass type. The proposed program involves a first step fractionation using solvolysis and reductive catalysis to generate a lignin oil containing well-defined monomers, dimers, and oligomers and a delignified cellulose/ hemicellulose pulp. The amount of lignin oil vs pulp and the type of monomers produced are expected to vary with biomass type due to differences in lignin composition and chemistry.

09 BIOMASS FUELS↗
DOE OSTI2024

Overview of the KSTAR experiments toward fusion reactor

The Korean Superconducting Tokamak Advanced Research has been focused on exploring the key physics and engineering issues for future fusion reactors by demonstrating the long pulse operation of high beta steady-state discharge. Advanced scenarios are being developed with the goal for steady-state operation, and significant progress has been made in high ℓ i , hybrid and high beta scenarios with β N of 3. In the new operation scenario called fast ion regulated enhanced (FIRE), fast ions play an essential role in confinement enhancement. GK simulations show a significant reduction of the thermal energy flux when the thermal ion fraction decreases and the main ion density gradient is reversed by the fast ions in FIRE mode. Optimization of 3D magnetic field techniques, including adaptive control and real-time machine learning control algorithm, enabled long-pulse operation and high-performance ELM-suppressed discharge. Symmetric multiple shattered pellet injections (SPIs) and real-time disruption event characterization and forecasting are being performed to mitigate and avoid the disruptions associated with high-performance, long-pulse ITER-like scenarios. Finally, the near-term research plan will be addressed with the actively cooled tungsten divertor, a major upgrade of the NBI and helicon current drive heating, and transition to a full metallic wall.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Robust, Accurate, and Efficient: Quantum Embedding Using the Huzinaga Level-Shift Projection Operator for Complex Systems

Using wave function (WF) in density functional theory (DFT) embedding methods provides a framework for performing localized, high-accuracy WF calculations on a system, while not incurring the full computational cost of the WF calculation on the full system. To effectively partition a system into localized WF and DFT subsystems, we utilize the Huzinaga level-shift projection operator within an absolutely localized basis. In this work, we study the ability of the absolutely localized Huzinaga level-shift projection operator method to study complex WF and DFT partitions, including partitions between multiple covalent bonds, a double bond, and transition-metal–ligand bonds. We find that our methodology can accurately describe all of these complex partitions. Additionally, we study the robustness of this method with respect to the WF method, specifically where the embedded systems were described using a multiconfigurational WF method. We found that the method is systematically improvable with respect to both the number of atoms in the WF region and the size of the basis set used, with energy errors less than 1 kcal/mol. Additionally, we calculated the adsorption energy of H2 to a model of an iron metal–organic framework (Fe-MOF-74) to within 1 kcal/mol compared to CASPT2 calculations performed on the full model while incurring only a small fraction of the full computational cost. In conclusion, this work demonstrates that the absolutely localized Huzinaga level-shift projection operator method is applicable to very complex systems with difficult electronic structures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Development of high-performance long-pulse discharge in KSTAR

High-performance long-pulse plasma operation is essential for producing economically viable fusion energy in tokamak devices. To achieve such discharges in KSTAR, firstly, the rapid increase in the temperature of plasma-facing components was mitigated. The temperature increase of the poloidal limiter, especially, was associated with beam-driven fast ion orbit loss and the discrepancy of the equilibrium reconstructed with heated magnetic probes of signal drift. The fast ions lost to the poloidal limiter were reduced by optimizing the plasma shape and the composition of neutral beam injection (NBI). This nonlinear signal drift was successfully reduced by a new thermal shielding protector on the magnetic probes. Secondly, a lower loop voltage approach was implemented to reduce a poloidal flux consumption rate. A plasma current of 400 kA and a line-averaged electron density of ~2.0 × 10 19 m –3 were chosen by considering the L–H power threshold, fast ion orbit loss, and beam shine-through power loss for low loop voltage in KSTAR. In addition, the application of electron cyclotron heating also helped maintain the plasma with low loop voltage (~25 mV) by enhancing the NBI-driven current and achieving a high poloidal beta (β P ) state. KSTAR has achieved a long pulse (~90 s) operation with the high performance of β P $\leqslant$ 2.7, thermal energy confinement enhancement factor (H 98y2 ) ~ 1.1, and fraction of non-inductive current (f NI ) $\leqslant$ 0.96. Still, gradual degradation of the plasma performance has been observed over time in the discharges. In one of the long-pulse discharges, β P reduced by ~18% over the time of ~8τ R (current relaxation time, τ R ~5 s) and ~1067τ E,th (thermal energy confinement time, τ E,th ~45 ms). The degradation may be closely associated with weak, yet growing, and persistent toroidal Alfvén eigenmodes and their effect on fast ion confinement.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Role of Mg:Al ratio and Pt promotion on mitigating the deactivation of Ni-based methane steam reforming catalysts

Ni-based catalysts for CH 4 steam reforming require fine-tuning to withstand deactivation under dynamic operation conditions relevant to emerging H 2 -driven technologies. This study investigates the impact of the Mg:Al ratio and Pt presence in catalyst composition on the activity and stability of industrially relevant Ni-based mono- and bimetallic catalysts during simulated daily start-up and shut-down cycles in various gas atmospheres. The evolution of the catalyst structure during extensive testing procedures was investigated in detail by complementary electron microscopy, in situ/operando XAS and XRD. The results obtained revealed that catalyst deactivation is promoted at high Mg:Al ratios and especially affects the monometallic catalysts. By converting CH 4 at lower temperatures, Pt regulates the extent of Ni oxidation and its incorporation into MgO lattice. Further prevention of catalyst deactivation was achieved by optimizing the reactor shut-down procedure to minimize the simultaneous exposure to high temperatures and H 2 O vapors. By flushing the reactor with N 2 only around the reaction extinction temperature, a fraction of Ni species is maintained in metallic state, which is beneficial for the long-term activity and reaction operation economy.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Process intensification in hydrothermal liquefaction of biomass: A review

Hydrothermal liquefaction (HTL) presents a promising pathway for converting wet biomass resources into biofuels, offering significant advantages over conventional methods. However, numerous challenges must be addressed for HTL scale-up, including energy provision for the endothermic process, heat and mass transfer limitations, slurry concentration and pumpability challenges, char and coke formation, and continuous phase separation. This review explores key strategies such as autothermal HTL, which improves process efficiency and reduces external energy requirements by coupling exothermic and endothermic reactions within the same reactor, thereby simplifying reactor design and reducing operational costs. Additionally, multistage HTL processes are highlighted for their ability to optimize biocrude quality and yield by fractionating biomass conversion stages, resulting in higher energy returns on investment and better-quality biocrude. Solvothermal HTL and integration techniques for aqueous phase are also discussed. Furthermore, the HTL patent landscape is discussed to provide insights into current technological advancements. This review aims to offer a comprehensive understanding of process intensification in HTL, highlighting innovative solutions to enhance the efficiency and scalability of the process for sustainable biofuel production.

Biocrude oil↗