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At least 1,045 records · Page 58

Thermochemical Interactions of Yttria-Stabilized Zirconia and Molten Lunar Regolith Simulants

Oxygen produced from lunar resources through in-situ resource utilization (ISRU) is critical to maintaining a permanent human presence on the lunar surface. Molten regolith electrolysis and carbothermal reduction are two promising ISRU techniques for generating oxygen directly from lunar regolith, which is primarily a mixture of oxide minerals; however, both processes require operating temperatures of 1600C to melt lunar regolith and dissociate the molten oxides. These conditions limit the use of many oxide refractory materials, such as Al2O3 and MgO, due to rapid degradation resulting from reactions between the refractory materials and molten lunar regolith. Yttria-stabilized zirconia (YSZ) is a promising refractory oxide to provide containment of molten regolith while demonstrating limited reactivity. This work focuses on corrosion studies of YSZ powders and dense YSZ crucibles in contact with molten lunar mare and highlands regolith simulants at 1600C. The interactions between YSZ and molten regolith are characterized using SEM/EDS, XRD, and EBSD with an emphasis on elemental and microstructural analysis to assess reactivity and degradation of YSZ. Due to lunar regolith’s similar composition to calcium-magnesium-aluminosilicates (CMAS) and YSZ’s usage as a thermal barrier coating, these interactions can serve to inform YSZ/CMAS behavior by simulating cases of elevated CMAS/YSZ ratios and for higher than intended gas turbine temperatures.

Kevin Yu↗

A Simulation-Based Approach to Training Operational Cultural Competence

Cultural knowledge and skills are critically important for military operations, emergency response, or any job that involves interaction with a culturally diverse population. However, it is not obvious what cultural knowledge and skills need to be trained, and how to integrate that training with the other training that trainees must undergo. Cultural training needs to be broad enough to encompass both regional (culture-specific) and cross-cultural (culture-general) competencies, yet be focused enough to result in targeted improvements in on-the-job performance. This paper describes a comprehensive instructional development methodology and training technology framework that focuses cultural training on operational needs. It supports knowledge acquisition, skill acquisition, and skill transfer. It supports both training and assessment, and integrates with other aspects of operational skills training. Two training systems will be used to illustrate this approach: the Virtual Cultural Awareness Trainer (VCAT) and the Tactical Dari language and culture training system. The paper also discusses new and emerging capabilities that are integrating cultural competence training more strongly with other aspects of training and mission rehearsal.

Johnson, W. Lewis↗

Disaster Response Modeling Through Discrete-Event Simulation

Organizations today are required to plan against a rapidly changing, high-cost environment. This is especially true for first responders to disasters and other incidents, where critical decisions must be made in a timely manner to save lives and resources. Discrete-event simulations enable organizations to make better decisions by visualizing complex processes and the impact of proposed changes before they are implemented. A discrete-event simulation using Simio software has been developed to effectively analyze and quantify the imagery capabilities of domestic aviation resources conducting relief missions. This approach has helped synthesize large amounts of data to better visualize process flows, manage resources, and pinpoint capability gaps and shortfalls in disaster response scenarios. Simulation outputs and results have supported decision makers in the understanding of high risk locations, key resource placement, and the effectiveness of proposed improvements.

Wang, Jeffrey↗

Characterization of the Space Shuttle Ascent Debris using CFD Methods

After video analysis of space shuttle flight STS-107's ascent showed that an object shed from the bipod-ramp region impacted the left wing, a transport analysis was initiated to determine a credible flight path and impact velocity for the piece of debris. This debris transport analysis was performed both during orbit, and after the subsequent re-entry accident. The analysis provided an accurate prediction of the velocity a large piece of foam bipod ramp would have as it impacted the wing leading edge. This prediction was corroborated by video analysis and fully-coupled CFD/six degree of freedom (DOF) simulations. While the prediction of impact velocity was accurate enough to predict critical damage in this case, one of the recommendations of the Columbia Accident Investigation Board (CAIB) for return-to-flight (RTF) was to analyze the complete debris environment experienced by the shuttle stack on ascent. This includes categorizing all possible debris sources, their probable geometric and aerodynamic characteristics, and their potential for damage. This paper is chiefly concerned with predicting the aerodynamic characteristics of a variety of potential debris sources (insulating foam and cork, nose-cone ablator, ice, ...) for the shuttle ascent configuration using CFD methods. These aerodynamic characteristics are used in the debris transport analysis to predict flight path, impact velocity and angle, and provide statistical variation to perform risk analyses where appropriate. The debris aerodynamic characteristics are difficult to determine using traditional methods, such as static or dynamic test data, due to the scaling requirements of simulating a typical debris event. The use of CFD methods has been a critical element for building confidence in the accuracy of the debris transport code by bridging the gap between existing aerodynamic data and the dynamics of full-scale, in-flight events.

Murman, Scott M.↗

PowderSim: Lagrangian Discrete and Mesh-Free Continuum Simulation Code for Cohesive Soils

PowderSim is a calculation tool that combines a discrete-element method (DEM) module, including calibrated interparticle-interaction relationships, with a mesh-free, continuum, SPH (smoothed-particle hydrodynamics) based module that utilizes enhanced, calibrated, constitutive models capable of mimicking both large deformations and the flow behavior of regolith simulants and lunar regolith under conditions anticipated during in situ resource utilization (ISRU) operations. The major innovation introduced in PowderSim is to use a mesh-free method (SPH-based) with a calibrated and slightly modified critical-state soil mechanics constitutive model to extend the ability of the simulation tool to also address full-scale engineering systems in the continuum sense. The PowderSim software maintains the ability to address particle-scale problems, like size segregation, in selected regions with a traditional DEM module, which has improved contact physics and electrostatic interaction models.

Johnson, Scott↗

Beam Dynamics Challenges in the Muon g-2 Experiment

The muon&s;s anomalous magnetic moment $a_{\mu}$ has hinted at physics beyond the standard model for nearly 20 years. The Muon $g-2$ experiment at Fermilab aims to measure $a_{\mu}$ to 140 parts per billion (ppb) precision. The 460 ppb result from its first data run (Run-1), released in 2021, agreed with the previous 2006 Brookhaven Muon $g-2$ result. The experimental average stands in tension with the standard model theory $a_{\mu}$ prediction by $4.2 \sigma$. The result of Run-2/3 data analysis is set be released in summer 2023, and will improve on the Run-1 precision by a factor of two. With the data collected in all six runs, the experiment is on track to produce a 140 ppb measurement of $a_{\mu}$. If the experiment and theory central values are both unchanged, the tension would exceed $5 \sigma$. The measurement is accomplished by injecting muons into a magnetic storage ring and precisely measuring two observable frequencies: $\omega_a$, the muons&s; anomalous precession frequency, and $\tilde{\omega}&s;_p$, the precession frequency of protons which determines the magnetic field strength experienced by the muons. This thesis presents a selection of muon beam dynamics effects which are critical for reaching the experiment precision goal. A system of detectors assists with the challenging beam injection into the storage ring, and a measurement of the injected beam provides input for simulating the stored beam dynamics. A new method is introduced to reduce a critical systemic caused by time dependence in the stored beam momentum, enabled by a detector which directly profiles the stored beam. Finally the analysis of $\tilde{\omega}&s;_p$, the muon-weighted magnetic field, for the Run-2/3 result is presented. Systematics of $\tilde{\omega}&s;_p$ due to beam effects are evaluated in detail, and shown to be sub-dominant.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Extraction and Separation Modeling of Orion Test Vehicles with ADAMS Simulation

The Capsule Parachute Assembly System (CPAS) project has increased efforts to demonstrate the performance of fully integrated parachute systems at both higher dynamic pressures and in the presence of wake fields using a Parachute Compartment Drop Test Vehicle (PCDTV) and a Parachute Test Vehicle (PTV), respectively. Modeling the extraction and separation events has proven challenging and an understanding of the physics is required to reduce the risk of separation malfunctions. The need for extraction and separation modeling is critical to a successful CPAS test campaign. Current PTV-alone simulations, such as Decelerator System Simulation (DSS), require accurate initial conditions (ICs) drawn from a separation model. Automatic Dynamic Analysis of Mechanical Systems (ADAMS), a Commercial off the Shelf (COTS) tool, was employed to provide insight into the multi-body six degree of freedom (DOF) interaction between parachute test hardware and external and internal forces. Components of the model include a composite extraction parachute, primary vehicle (PTV or PCDTV), platform cradle, a release mechanism, aircraft ramp, and a programmer parachute with attach points. Independent aerodynamic forces were applied to the mated test vehicle/platform cradle and the separated test vehicle and platform cradle. The aero coefficients were determined from real time lookup tables which were functions of both angle of attack ( ) and sideslip ( ). The atmospheric properties were also determined from a real time lookup table characteristic of the Yuma Proving Grounds (YPG) atmosphere relative to the planned test month. Representative geometries were constructed in ADAMS with measured mass properties generated for each independent vehicle. Derived smart separation parameters were included in ADAMS as sensors with defined pitch and pitch rate criteria used to refine inputs to analogous avionics systems for optimal separation conditions. Key design variables were dispersed in a Monte Carlo analysis to provide the maximum expected range of the state variables at programmer deployment to be used as ICs in DSS. Extensive comparisons were made with Decelerator System Simulation Application (DSSA) to validate the mated portion of the ADAMS extraction trajectory. Results of the comparisons improved the fidelity of ADAMS with a ramp pitch profile update from DSSA. Post-test reconstructions resulted in improvements to extraction parachute drag area knock-down factors, extraction line modeling, and the inclusion of ball-to-socket attachments used as a release mechanism on the PTV. Modeling of two Extraction parachutes was based on United States Air Force (USAF) tow test data and integrated into ADAMS for nominal and Monte Carlo trajectory assessments. Video overlay of ADAMS animations and actual C-12 chase plane test videos supported analysis and observation efforts of extraction and separation events. The COTS ADAMS simulation has been integrated with NASA based simulations to provide complete end to end trajectories with a focus on the extraction, separation, and programmer deployment sequence. The flexibility of modifying ADAMS inputs has proven useful for sensitivity studies and extraction/separation modeling efforts. 1

Fraire, Usbaldo, Jr.↗

Critical Load Exceedances for North America and Europe using an Ensemble of Models and an Investigation of Causes for Environmental Impact Estimate Variability: An AQMEII4 Study

Exceedances of critical loads for deposition of sulphur (S) and nitrogen (N) to different ecosystems were estimated using European and North American ensembles of air quality models, under Phase 4 of the Air Quality Model Evaluation International Initiative (AQMEII4), to identify where risk of ecosystem harm is expected to occur based on model deposition estimates. The ensembles were driven by common emissions and lateral boundary condition inputs. Model output was regridded to common North American and Europe 0.125° resolution domains, which were then used to calculate critical load exceedances. New, targeted deposition diagnostics implemented in AQMEII4 allowed an unprecedented level of post-simulation analysis to be carried out and facilitated the identification of specific causes of model-to-model variability in critical load exceedance estimates. New datasets for North American critical loads for acidity for forest soil water and aquatic ecosystems were combined with the ensemble deposition predictions to show a substantial decrease in the area and number of locations in exceedance between 2010 and 2016 (forest soils: 13.2 % to 6.1 %; aquatic ecosystems: 21.2 % to 11.4 %). All models agreed in the direction of the ensemble exceedance change between 2010 and 2016. The North American ensemble also predicted a decrease in both severity and total area in exceedance between the years 2010 and 2016 for eutrophication-impacted ecosystems in the USA (sensitive epiphytic lichen: 81.5 % to 75.8 %). The exceedances for herbaceous community richness also decreased between 2010 and 2016, from 13.9 % to 3.9 %. The uncertainty associated with the North American eutrophication results is high; there were sharp differences between the models in both predictions of total N deposition and the change in N deposition, and hence in the predicted eutrophication exceedances between the two years. The European ensemble was used to predict relatively static exceedances of critical loads with respect to acidification (4.48 % to 4.32 % from 2009 to 2010) while eutrophication exceedance increased slightly (60.2 % to 62.2 %). While most models showed the same changes in critical load exceedances as the ensemble between the two years, the spatial extent and magnitude of exceedances varied significantly between the models. The reasons for this variation were examined in detail by first ranking the relative contribution of different sources of sulphur and nitrogen deposition in terms of deposited mass and model-to-model variability in that deposited mass, followed by their analysis using AQMEII4 diagnostics, along with evaluation of the most recent literature. All models in both the North American and European ensembles had net annual negative biases with respect to observed wet deposition of sulphate, nitrate and ammonium. Diagnostics and recent literature suggest that this bias may stem from insufficient cloud scavenging of aerosols and gases, and may be improved through the incorporation of multiphase hydrometeor scavenging within the modelling frameworks. The inability of North American models to predict the timing of the seasonal peak in wet ammonium ion deposition (observed maximum was in April, while all models predicted a June maximum) may also relate to the need for multiphase hydrometeor scavenging (absence of snow scavenging in all models employed here). High variability in the relative importance of particulate sulphate, nitrate and ammonium deposition fluxes between models was linked to the use of updated particle dry deposition parameterizations in some models. However, recent literature and further development of some of the models within the ensemble suggests these particulate biases may also be ameliorated via the incorporation of multiphase hydrometeor scavenging. Annual sulphur and nitrogen deposition prediction variability was linked to SO 2 and HNO 3 dry deposition parameterizations, and diagnostic analysis showed that the cuticle and soil deposition pathways dominate the deposition mass flux of these species. Further work improving parameterizations for these deposition pathways should reduce variability in model acidifying gas deposition estimates. The absence of base cation chemistry in some models was shown to be a major factor in positive biases in fine mode particulate ammonium and particle nitrate concentrations. Models employing ammonia bidirectional fluxes had both the largest and the smallest magnitude biases, depending on the model and bidirectional flux algorithm employed. A careful analysis of bidirectional flux models suggests that those with poor NH 3 performance may underestimate the extent of NH 3 emissions fluxes from forested areas. Based on these results, an increased process-research focus is therefore recommended for the following model processes and on observations which may assist in model evaluation and improvement: multiphase hydrometeor scavenging combined with updated particle dry deposition, cuticle and soil deposition pathway algorithms for acidifying gases, base cation chemistry and emissions, and NH 3 bidirectional fluxes. Comparisons with satellite observations suggest that oceanic NH 3 emissions sources should be included in regional chemical transport models. The choice of land use database employed within any given model was shown to significantly influence deposition totals in several instances, and employing a common land use database across chemical transport models and critical load calculations is recommended for future work.

critical loads↗

WMLES for the Fifth High-Lift PredictionWorkshop Cases Using FUN3D

This paper presents solution assessments and grid convergence studies for the test cases outlined in the Fifth High-Lift Prediction Workshop (HLPW-5), focusing on the high-lift Common Research Models (CRM-HL). The study utilizes a wall-modeled large-eddy simulation (WMLES) methodology developed in the unstructured-grid, node-centered flow solver FUN3D. The second-order accurate simulations conducted in this study utilize a finite-volume spatial discretization and an implicit temporal scheme. Large-scale turbulent features are resolved away from the wall, with small-scale effects captured by the Vreman subgrid-scale model. An equilibrium wall function uses the first grid point off the wall serving as the critical interface between the wall model and the large-eddy simulation region, thus requiring careful placement in grid design. WMLES solutions are assessed for HLPW-5 cases, including a clean wing-body configuration and geometry-buildup configurations corresponding to the 5.1\% ONERA CRM-HL model. Grid-convergence studies are systematically conducted using uniformly refined grids. Moreover, simulation results and grid sensitivity are presented for the NASA 5.2\% CRM-HL configuration at both moderate and flight-scale Reynolds numbers. Overall, WMLES results are satisfactory and agree well with available experimental data, especially on sufficiently fine grids.

high-lift aerodynamics↗

Forest regeneration within Earth system models: current process representations and ways forward

Earth system models must predict forest responses to global change in order to simulate future global climate, hydrology, and ecosystem dynamics. These models are increasingly adopting vegetation demographic approaches that explicitly represent tree growth, mortality, and recruitment, enabling advances in the projection of forest vulnerability and resilience, as well as evaluation with field data. To date, simulation of regeneration processes has received far less attention than simulation of processes that affect growth and mortality, in spite of their critical role maintaining forest structure, facilitating turnover in forest composition over space and time, enabling recovery from disturbance, and regulating climate-driven range shifts. Here, our critical review of regeneration process representations within current Earth system vegetation demographic models reveals the need to improve parameter values and algorithms for reproductive allocation, dispersal, seed survival and germination, environmental filtering in the seedling layer, and tree regeneration strategies adapted to wind, fire, and anthropogenic disturbance regimes. These improvements require synthesis of existing data, specific field data-collection protocols, and novel model algorithms compatible with global-scale simulations. Vegetation demographic models offer the opportunity to more fully integrate ecological understanding into Earth system prediction; regeneration processes need to be a critical part of the effort.

54 ENVIRONMENTAL SCIENCES↗

Simulation models for autonomous rendezvous and capture

Autonomous rendezvous and capture (AR&C) is a critical space technology with significant application to a variety of missions. Martin Marietta Astronautics Group (MMAG) has been developing AR&C technical capability in support of several recent NASA contracts. The use of AR&C for the Mars Rover/Sample Return (MRSR) mission was studied through a contract with JSC. Incorporation of AR&C in the Space Transportation Vehicle (STV) lunar mission was studied through a contract with MSFC. The MMAG has also been developing AR&C simulation capability under independent research and development studies. Simulation development was driven by two goals: comprehensive software simulation of the autonomous rendezvous and capture mission from launch to final capture; and integration of the overall software and hardware simulation to support an AR&C flight demonstration. This presentation will highlight the AR&C software simulation tools and analyze results from their application to the STV lunar mission. Plans for an integrated software and hardware simulation will also be summarized.

Smith, Nick G.↗

Hybrid simulations of sub-cyclotron compressional and global Alfven Eigenmode stability in spherical tokamaks

A comprehensive numerical study has been conducted in order to investigate the stability of beam-driven, sub-cyclotron frequency compressional (CAE) and global (GAE) Alfven Eigenmodes in low aspect ratio plasmas for a wide range of beam parameters. The presence of CAEs and GAEs has previously been linked to anomalous electron temperature profile flattening at high beam power in NSTX experiments, prompting further examination of the conditions for their excitation. Linear simulations are performed with the hybrid MHD-kinetic initial value code HYM in order to capture the general Doppler-shifted cyclotron resonance that drives the modes. Three distinct types of modes are found in simulations -- co-CAEs, cntr-GAEs, and co-GAEs -- with differing spectral and stability properties. The simulations reveal that unstable GAEs are more ubiquitous than unstable CAEs, consistent with experimental observations, as they are excited at lower beam energies and generally have larger growth rates. Local analytic theory is used to explain key features of the simulation results, including the preferential excitation of different modes based on beam injection geometry and the growth rate dependence on the beam injection velocity, critical velocity, and degree of velocity space anisotropy. The background damping rate is inferred from simulations and estimated analytically for relevant sources not present in the simulation model, indicating that co-CAEs are closer to marginal stability than modes driven by the cyclotron resonances.

Compressional Alfven Eigenmodes↗

Implicit Large-Eddy Simulations of Hot and Cold Supersonic Jets in Loci-CHEM

Turbulence is a critical factor in most aero- and propulsion-related flows. For many years, the industry-standard approach to incorporating the effect of turbulence in computational fluid dynamics (CFD)calculations has been the Reynolds Averaged Navier Stokes (RANS) modeling approach. RANS implicitly time-averages turbulent motion, and models its effect on the mixing of species, momentum, and energy in a flow field. The approach is economical and often allows a CFD calculation to proceed to steady-state. However, it makes several simplifying assumptions, and the results will only be as good as the RANS turbulence model. Meanwhile, the last two decades have witnessed rapid and explosive growth in computational power, the development of CFD codes which scale well over thousands of processors, and the refinement of unstructured grid-generation tools which facilitate rapid surface and volume gridding of complex geometries. CFD engineering calculations of 108– 109 finite-volume cells have become routine. Thus, large eddy simulation (LES), which attempts to directly resolve the unsteady motion of the largest scales of turbulence, is increasingly of interest for many fluids engineering problems. Additionally, hybrid RANS-LES approaches such as Spalart’s Detached Eddy Simulation (DES), which attempt to marry the best strengths of both methods, are in active use and development. Because it seeks to accurately resolve the unsteady motion of the largest scales of turbulence, LES places certain requirements on the numerical method used to discretize and advance the Navier Stokes equations. In particular, LES requires high time accuracy and minimal intrinsic numerical dispersion and dissipation over a wide range of length scales.

C I Morris↗

Deploying Traffic Smoothing Cruise Controllers Learned from Trajectory Data

Autonomous vehicle-based traffic smoothing con- trollers are often not transferred to real-world use due to challenges in calibrating many-agent traffic simulators. We show a pipeline to sidestep such calibration issues by collecting trajectory data and learning controllers directly from trajectory data that are then deployed zero-shot onto the highway. We construct a dataset of 772.3 kilometers of recorded drives on the I-24. We then construct a simple simulator using the recorded drives as the lead vehicle in front of a simulated platoon consisting of one autonomous vehicle and five human followers. Using policy-gradient methods with an asymmetric critic to learn the controller, we show that we are able to improve average MPG by 11% in simulation on congested trajectories. We deploy this controller to a mixed platoon of 4 autonomous Toyota RAV-4’s and 7 human drivers in a validation experiment and demonstrate that the expected time-gap of the controller is maintained in the real world test. Finally, we release the driving dataset [1], the simulator, and the trained controller at https://github.com/nathanlct/trajectory-training-icra.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Methodolgy For Evaluation Of Technology Impacts In Space Electric Power Systems

The Analysis and Management branch of the Power and Propulsion Office at NASA Glenn Research Center is responsible for performing complex analyses of the space power and In-Space propulsion products developed by GRC. This work quantifies the benefits of the advanced technologies to support on-going advocacy efforts. The Power and Propulsion Office is committed to understanding how the advancement in space technologies could benefit future NASA missions. They support many diverse projects and missions throughout NASA as well as industry and academia. The area of work that we are concentrating on is space technology investment strategies. Our goal is to develop a Monte-Carlo based tool to investigate technology impacts in space electric power systems. The framework is being developed at this stage, which will be used to set up a computer simulation of a space electric power system (EPS). The outcome is expected to be a probabilistic assessment of critical technologies and potential development issues. We are developing methods for integrating existing spreadsheet-based tools into the simulation tool. Also, work is being done on defining interface protocols to enable rapid integration of future tools. Monte Carlo-based simulation programs for statistical modeling of the EPS Model. I decided to learn and evaluate Palisade's @Risk and Risk Optimizer software, and utilize it's capabilities for the Electric Power System (EPS) model. I also looked at similar software packages (JMP, SPSS, Crystal Ball, VenSim, Analytica) available from other suppliers and evaluated them. The second task was to develop the framework for the tool, in which we had to define technology characteristics using weighing factors and probability distributions. Also we had to define the simulation space and add hard and soft constraints to the model. The third task is to incorporate (preliminary) cost factors into the model. A final task is developing a cross-platform solution of this framework.

Holda, Julie↗

Characterizing Wheel-Soil Interaction Loads Using Meshfree Finite Element Methods: A Sensitivity Analysis for Design Trade Studies

A wheel experiencing sinkage and slippage events poses a high risk to planetary rover missions as evidenced by the mobility challenges endured by the Mars Exploration Rover (MER) project. Current wheel design practice utilizes loads derived from a series of events in the life cycle of the rover which do not include (1) failure metrics related to wheel sinkage and slippage and (2) performance trade-offs based on grouser placement/orientation. Wheel designs are rigorously tested experimentally through a variety of drive scenarios and simulated soil environments; however, a robust simulation capability is still in development due to myriad of complex interaction phenomena that contribute to wheel sinkage and slippage conditions such as soil composition, large deformation soil behavior, wheel geometry, nonlinear contact forces, terrain irregularity, etc. For the purposes of modeling wheel sinkage and slippage at an engineering scale, meshfree nite element approaches enable simulations that capture su cient detail of wheel-soil interaction while remaining computationally feasible. This study implements the JPL wheel-soil benchmark problem in the commercial code environment utilizing the large deformation modeling capability of Smooth Particle Hydrodynamics (SPH) meshfree methods. The nominal, benchmark wheel-soil interaction model that produces numerically stable and physically realistic results is presented and simulations are shown for both wheel traverse and wheel sinkage cases. A sensitivity analysis developing the capability and framework for future ight applications is conducted to illustrate the importance of perturbations to critical material properties and parameters. Implementation of the proposed soil-wheel interaction simulation capability and associated sensitivity framework has the potential to reduce experimentation cost and improve the early stage wheel design proce

terramechanics↗

Relative Controls of Vapor Pressure Deficit and Soil Water Stress on Canopy Conductance in Global Simulations by an Earth System Model

Climate change impacts drought and vapor pressure deficit (VPD) that critically influence land-atmosphere water vapor and CO 2 exchange. There is a lack of model-based global evaluation of the relative roles of the two types of water stresses in limiting canopy conductance (G c ). Using the Energy Exascale Earth System Model (E3SM), we conducted four land-atmosphere coupled simulations for the historical period with and without a plant hydraulics scheme (PHS) and under present-day and quadrupling of CO 2 concentrations. By fitting an empirical model of G c to the E3SM simulations, we evaluated the sensitivity of G c to water stresses caused by VPD and soil water (SW) in the growing season. The empirical model is based on a multiplicative algorithm that adjusts G c according to VPD, soil water saturation, and their interaction. Our results show positive trends of VPD over land during the historical period, with large differences between simulations with and without PHS. Despite the differences, a majority of land pixels that experience both SW and VPD stresses are in semi-arid and tropical savanna ecosystems. G c is more sensitive to VPD than SW in less than 20% of land pixels where the empirical model provides a good fit for the simulated G c . Ignoring SW and VPD interaction may underestimate the relative role of VPD on G c by as much as 28%. Including PHS accentuates SW stress limitation on G c by simulating wetter soil and higher ET that lower VPD. Elevated CO 2 reduces G c by increasing water use efficiency and ameliorates SW stress on G c .

54 ENVIRONMENTAL SCIENCES↗

Metal-to-Ligand Charge-Transfer Spectrum of a Ru-Bipyridine-Sensitized TiO 2 Cluster from Embedded Multiconfigurational Excited-State Theory

Understanding optical properties of the dye molecule in dye-sensitized solar cells (DSSCs) from first-principles quantum mechanics can contribute to improving the efficiency of such devices. While density functional theory (DFT) and time-dependent DFT have been pivotal in simulating optoelectronic properties of photoanodes used in DSSCs at the atomic scale, questions remain regarding DFT’s adequacy and accuracy to furnish critical information needed to understand the various excited-state processes involved. In this work, we simulate the absorption spectra of a dye-sensitized solar cell analogue, comprised of a Ru-bipyridine (Ru-bpy) dye molecule and a small TiO2 cluster via DFT and via an accurate embedded correlated wavefunction (CW) theory. We generated CW spectra for the adsorbed Ru-bpy dye via a recently introduced capped density functional embedding theory or capped-DFET (to generate the embedding potential that accounts for the interaction of the molecule and the TiO 2 cluster). We then combined capped-DFET with the accurate but expensive multiconfigurational complete active space second-order perturbation theory (CASPT2)—embedded CASPT2. Because the CW theory is conducted on only a portion of the total system in the presence of an embedding potential that describes that portion’s interaction with its environment, we efficiently obtain CW-quality predictions that reflect local properties of the entire system. Specifically, for example, with capped-DFET and embedded CW theory, we can simulate accurately a plethora of metal-to-ligand charge-transfer excited properties at a manageable computational cost. Here, we predict detailed electronic spectra within the visible region, featuring the lowest three singlet and triplet excited states, along with predictions of the singlets’ lifetimes. We illustrated these results using a Jablonski diagram that show the relative energy position of the singlet and longer-lived triplet excited states and analyzed and proposed relaxation paths for the excited state corresponding to the most intense but short-lived absorption (interconversion, intersystem crossing, fluorescence, and phosphorescence) that may lead to longer-lived excited states necessary for efficient charge separation required to generate current in solar cells.

14 SOLAR ENERGY↗