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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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All sourcesNASA NTRSDOE OSTI
NASA NTRS2025

Measuring Unique Contextual Factors: Group Living Skills

BACKGROUND The Human Factors and Behavioral Performance Exploration Measures (HFBP-EM) suite is a set of standardized measures used to assess behavioral health and performance risks related to future exploration-class space missions. During the HFBP-EM suite development, the importance of assessing unique contextual factors to understand the drivers of team dynamics was identified. Group living skills are a unique workplace skill which applies to those coworkers who live and work together. As mission lengths become longer, the line between work and non-work life may blur. Extreme living conditions such as spaceflight can result in increased stress over time, negatively impact mood and well-being, decrease team cohesion and increase conflict, deteriorate task performance, and potentially reduce mission success [1]. With no breaks in their isolated and confined environment possible, living with a messy, inconsiderate crewmember can add to the stress. Alternatively, crews with good group living skills may support one another, mitigating the negative effects of the extreme environment. There was no direct measure of group living skills. This work sought to fill this measurement gap and collect data related to group living in isolated, confined, extreme (ICE) environments. METHODS Group living skills as an astronaut competency area were developed with the input of experts familiar with ICE environments. Distinct aspects of this competency were reviewed and discussed by a NASA-invited group of spaceflight experts in 2015 to identify individual and team behavioral health and performance measures for operational environments. This work resulted in a 5-item measure focused on group living experiences with each crewmember (or the crew as a whole). A 6th item asks whether an individual would go on another mission with a particular crewmember or crew as a measure of future-oriented group living, or team viability. The measure was deployed in 24 teams living and working together in isolated and confined environments (e.g., International Space Station, space mission simulation analogs). RESULTS & DISCUSSION In this presentation, we will summarize results which indicate the Group Living Skills (GLS) Survey is a reliable, valid, and operationally feasible measure. Reliability was evaluated in several ways. Two-way multilevel mixed models revealed strong repeated measures reliability (ICC2 = .902, Omega between = .954). Reliability of change within teams was strong (Rc = .81). Factor analysis showed a consistent two-factor structure when individuals rated either the whole crew, all individuals, just peers, or a focal roommate. The latter used a sociometric approach to rating the GLS of the roommates. The two factors were tidiness and being considerate of others. We assessed the criterion-related validity of GLS, by examining GLS operationalized as the team-level aggregated GLS Survey scores as a predictor of team viability, team cohesion, and team performance. We used generalized mixed models to account for the repeated measures and longitudinal data. The marginal R2 change was used to determine the extent to which GLS were related to the team outcomes while controlling for mission day and campaign. Results suggested GLS was strongly related to team viability (marginal R2 change = .40), team cohesion (marginal R2 change = 0.28), social cohesion (marginal R2 change = 0.25), and moderately related to task cohesion (marginal R2 change = 0.18). GLS scores had a small relationship with team performance (marginal R2 change = .08). Results support GLS as a measure that can be used to capture group living skills of crews who live and work together in ICE. Because the items were written to be broadly applicable, less extreme environments with teams living and working together for some length of time also benefit from this measure (e.g., college roommates, camps). See Landon et al. (2024) for full results [2]. SUMMARY We report reliability and validity evidence for a new measure that assesses the Group Living Skills for teams that live and work in operational environments such as spaceflight.

J C W Miller↗
NASA NTRSDate not supplied

Effects of Dose Error and Sample Size on Sonic Boom Dose-response Curves

NASA will soon be collecting noise-annoyance community survey data as the X-59 aircraft flies supersonically over several communities in the USA. Sparse measurements of the X-59 sonic thumps will be used together with physics-based simulations to estimate noise doses at survey participant locations. These dose estimates have associated error that affects the accuracy of modeled dose-response curves, which can result in misestimation of annoyance. The precision in dose-response curves is also a consideration in selecting the number of survey participants. To enable pretest studies of dose error and precision, simulated dose-response data were generated based on NASA’s Quiet Supersonic Flights 2018 test. The data included various degrees of dose error and sample size. Frequentist multilevel logistic regression models were fit to the true and perturbed dose-response data. Simple proportional relationships were identified between the model parameters and the perturbation standard deviation. The summary dose-response curves illustrate the impact on accuracy if dose error is not accounted for in the model. The precision in the dose-response curves is also shown as the number of participants and degree of participation is varied. Finally, sampling variability is illustrated by showing the dose-response curves for several replicates with random draws of participants and errors.

X-59↗
NASA NTRS1995

Equalization and detection for digital communication over nonlinear bandlimited satellite communication channels

This dissertation evaluates receiver-based methods for mitigating the effects due to nonlinear bandlimited signal distortion present in high data rate satellite channels. The effects of the nonlinear bandlimited distortion is illustrated for digitally modulated signals. A lucid development of the low-pass Volterra discrete time model for a nonlinear communication channel is presented. In addition, finite-state machine models are explicitly developed for a nonlinear bandlimited satellite channel. A nonlinear fixed equalizer based on Volterra series has previously been studied for compensation of noiseless signal distortion due to a nonlinear satellite channel. This dissertation studies adaptive Volterra equalizers on a downlink-limited nonlinear bandlimited satellite channel. We employ as figure of merits performance in the mean-square error and probability of error senses. In addition, a receiver consisting of a fractionally-spaced equalizer (FSE) followed by a Volterra equalizer (FSE-Volterra) is found to give improvement beyond that gained by the Volterra equalizer. Significant probability of error performance improvement is found for multilevel modulation schemes. Also, it is found that probability of error improvement is more significant for modulation schemes, constant amplitude and multilevel, which require higher signal to noise ratios (i.e., higher modulation orders) for reliable operation. The maximum likelihood sequence detection (MLSD) receiver for a nonlinear satellite channel, a bank of matched filters followed by a Viterbi detector, serves as a probability of error lower bound for the Volterra and FSE-Volterra equalizers. However, this receiver has not been evaluated for a specific satellite channel. In this work, an MLSD receiver is evaluated for a specific downlink-limited satellite channel. Because of the bank of matched filters, the MLSD receiver may be high in complexity. Consequently, the probability of error performance of a more practical suboptimal MLSD receiver, requiring only a single receive filter, is evaluated.

Gutierrez, Alberto, Jr.↗
DOE OSTI2021

Scalable, In-situ Data Clustering Data Analysis for Extreme Scale Scientific Computing (Final Report)

The objective of this project is to address challenges in the design and development of scalable in-situ data clustering and analytics algorithms and software. Our goal is to develop parallel software consisting of a set of spatio-temporal data clustering and anomaly detection functions, both of which are very important for large-scale analysis and have wide applicability for in-situ runs as well as post-processing analysis. Our design principles for in-situ analysis consider the following: (1) identify parts of the computation can be done close to the data within the nodes, while it is still in memory; (2) extract analysis components can (and should) be performed in remote staging and analysis nodes; (3) develop error-bound approximation methods for applications tolerable for small errors; (4) identify the type of derived distributions and statistics, for spatio-temporal data, that can be kept locally in order to both accelerate computations and meet energy constraints in subsequent iterations and phases; (5) use a self-describing data format so that data can be consistent and understood among local storage (memory and SSDs) and at staging and analysis nodes, thereby providing portability and flexibility; (6) develop service-oriented functions that can schedule in-situ and post-hoc analysis tasks based on the dynamic requirements of applications. Our development focus is to produce the parallel data analysis software/library that will be scalable, reusable, extensible, and generic for applications in different disciplines. The software will be able to run in-situ with the simulations as well as post-hoc analysis. This approach will satisfy many synergistic requirements for data intensive applications executed on data coming from instruments and experiments. In particular, the proposed multilevel approach is directly applicable to perform design tradeoffs for running part of the algorithms near the instruments and the rest on remote (analysis) systems.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Advanced Models and Fast Simulation Algorithms for MARS Plants

With the successful commercialization of modular multilevel converters (MMC) and rapid increase in photovoltaic (PV) penetration and energy storage systems (ESS), one of the research areas being explored dynamically is integration of PV systems and ESS systems to MMCs. On this front, an integrated development of PV plants, ESS, and alternating- and direct-current (ac/dc) systems through Multi-Port Autonomous Reconfigurable Solar (MARS) plant is proposed and being researched upon. However, simulation of MARS systems on traditional existing software takes very long time (order of days) due to the presence of a large number of states and non-linear devices. Therefore, development of fast high fidelity models is of paramount importance to test the hardware design, control design and planning of power system expansions. In this context, two research objectives are addressed in this paper: firstly, an ultra fast single- or multi- CPU simulation algorithm to simulate the MARS system based on state-space models, hybrid discretization algorithm with a relaxation technique that reduces the imposed computational burden and a multi-rate method is presented. Secondly, a reduced order model of MARS is also presented. Both the developed techniques are validated with respect to reference PSCAD/EMTDC model.

Marthi, Phani Ratna Vanamali↗
NASA NTRS1994

Evaluation of iconic versus F-map microburst displays

Previous studies have shown graphical presentation methods of hazardous wind shear to be superior to textual or audible warnings alone. Positional information and the strength of the hazard were observed to be and were cited by pilots as the most important factors in a display. In this experiment the use of the three different graphical presentations of hazardous wind shear are examined. Airborne predictive detectors of wind shear enable the dissemination of varying levels of information. The effectiveness of iconic and mapping display modes of different complexities are addressed through simulation and analysis. Different positional and time-varying situations are presented in a 'part-task' Boeing 767 simulator using data from actual microburst events. Experienced airline pilots fly approach profiles using both iconic and F-map wind shear alerting displays. Microburst accompanied each event is also shown to the pilot. Mapping display types are expected to be found exceptionally efficient at conveying location comparison information while iconic displays simplify the threat recognition process. Preliminary results from the simulator study are presented. Recommendations concerning the suitability of multilevel iconic and mapping displays are made. Situational problems with current display prototypes are also addressed.

Salzberger, Mark↗
DOE OSTI2018

Application of adaptive multilevel splitting on coupled neutron-photon TRIPOLI-4{sup R} Monte Carlo simulations - 25427

In the context of radiation protection simulations, the Adaptive Multilevel Splitting (AMS) algorithm is a challenging variance reduction (VR) technique that has been recently investigated in the field of particle transport simulation. It has been implemented in the forthcoming version 11 of the Monte Carlo code TRIPOLI-4{sup R} and successfully tested in neutron-only and photon-only configurations. This paper addresses the application of the AMS algorithm to coupled simulations, and particularly to neutron-photon Monte Carlo calculations. The branching process occurring during the Monte Carlo coupled transport is taken into account in the new coupled-AMS algorithm and is explained in this paper. Two different neutron-photon configurations are then investigated, leading to a comparison of the coupled-AMS algorithm with the analog simulation on the one hand, and with the Exponential Transform (ET) on the other hand, which is the standard VR technique of TRIPOLI-4. Gains up to 30 are obtained in terms of Figure of Merit relatively to the analog simulation, which is about 4 to 6 times more efficient than the ET method for these configurations. (authors)

61 RADIATION PROTECTION AND DOSIMETRY↗
NASA NTRS1995

Displacement based multilevel structural optimization

Multidisciplinary design optimization (MDO) is expected to play a major role in the competitive transportation industries of tomorrow, i.e., in the design of aircraft and spacecraft, of high speed trains, boats, and automobiles. All of these vehicles require maximum performance at minimum weight to keep fuel consumption low and conserve resources. Here, MDO can deliver mathematically based design tools to create systems with optimum performance subject to the constraints of disciplines such as structures, aerodynamics, controls, etc. Although some applications of MDO are beginning to surface, the key to a widespread use of this technology lies in the improvement of its efficiency. This aspect is investigated here for the MDO subset of structural optimization, i.e., for the weight minimization of a given structure under size, strength, and displacement constraints. Specifically, finite element based multilevel optimization of structures (here, statically indeterminate trusses and beams for proof of concept) is performed. In the system level optimization, the design variables are the coefficients of assumed displacement functions, and the load unbalance resulting from the solution of the stiffness equations is minimized. Constraints are placed on the deflection amplitudes and the weight of the structure. In the subsystems level optimizations, the weight of each element is minimized under the action of stress constraints, with the cross sectional dimensions as design variables. This approach is expected to prove very efficient, especially for complex structures, since the design task is broken down into a large number of small and efficiently handled subtasks, each with only a small number of variables. This partitioning will also allow for the use of parallel computing, first, by sending the system and subsystems level computations to two different processors, ultimately, by performing all subsystems level optimizations in a massively parallel manner on separate processors. It is expected that the subsystems level optimizations can be further improved through the use of controlled growth, a method which reduces an optimization to a more efficient analysis with only a slight degradation in accuracy. The efficiency of all proposed techniques is being evaluated relative to the performance of the standard single level optimization approach where the complete structure is weight minimized under the action of all given constraints by one processor and to the performance of simultaneous analysis and design which combines analysis and optimization into a single step. It is expected that the present approach can be expanded to include additional structural constraints (buckling, free and forced vibration, etc.) or other disciplines (passive and active controls, aerodynamics, etc.) for true MDO.

Striz, Alfred G.↗
DOE OSTI2021

Adaptive Threshold-Based Zonal Isolation of Faults in a Multiterminal DC Using Local Measurements

Fast and accurate methods of fault detection and isolation are a pre-emptive measure in multiterminal dc (MTdc) systems. Zonal isolation of faults is necessary to prevent any misopertation of the dc breakers that can lead to a shutdown of the network. Existing techniques require fast-communication or data synchronization methods have their own disadvantages. This article proposes a method for efficient fault zone isolation without the need of a communication link that prevents any misoperation of the dc breakers in a radial MTdc. This method provides individual local measurement-based control to the hybrid dc circuit breakers (dcCB). Faults created outside the zone of protection for a breaker create a change in the rate of change of current or voltage leading to misoperation. To avoid detection using a fixed threshold, an adaptive threshold based approach is suggested that updates the threshold based on the present operating status. Sensitivity analysis by varying the current limiting inductance and fault location is performed. In conclusion, a three terminal radial model of an MTdc is used for zonal isolation using power system computer aided design/electromagnetic transients including dc.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2017

Models and methods for assessing the value of HVDC and MVDC technologies in modern power grids

This report reflects the results of U.S. Department of Energy’s (DOE) Grid Modernization project 0074 “Models and methods for assessing the value of HVDC [high-voltage direct current] and MTDC [multi-terminal direct current] technologies in modern power grids.” The work was done by the Pacific Northwest National Laboratory (PNNL) and Oak Ridge National Laboratory (ORNL) in cooperation with Mid-Continent Independent System Operator (MISO) and Siemens. The main motivation of this study was to show the benefit of using direct current (DC) systems larger than those in existence today as they overlap with the alternating current (AC) systems. Proper use of their flexibility in terms of active/reactive power control and fast response can provide much-needed services to the grid at the same time as moving large blocks of energy to take advantage of cost diversity. Ultimately, the project’s success will enable decision-makers and investors to make well-informed decisions regarding this use of DC systems. This project showed the technical feasibility of HVDC macrogrid for frequency control and congestion relief in addition to bulk power transfers. Industry-established models for commonly used technologies were employed, along with high-fidelity models for recently developed HVDC converter technologies; like the modular multilevel converters (MMCs), a voltage source converters (VSC). Models for General Electric Positive Sequence Load Flow (GE PSLF) and Siemens Power System Simulator (PSS/E), widely used analysis programs, were for the first time adapted to include at the same time both Western Electricity Coordinating Council (WECC) and Eastern Interconnection (EI), the two largest North American interconnections. The high-fidelity models and their control were developed in detail for MMC system and extended to HVDC systems in point-to-point and in three-node multi-terminal configurations. Using a continental-level mixed AC-DC grid model, and using a HVDC macrogrid power flow and transient stability model, the results showed that the HVDC macrogrid relieved congestion and mitigated loop flows in AC networks, and provided up to 24% improvement in frequency responses. These are realistic studies, based on the 2025 heavy summer and EI multi-regional modeling working group (MMWG) 2026 summer peak cases. This work developed high-fidelity models and simulation algorithms to understand the dynamics of MMC. The developed models and simulation algorithms are up to 25 times faster than the existing algorithms. Models and control algorithms for high-fidelity models were designed and tested for point-to-point and multi-terminal configurations. The multi-terminal configuration was tested connecting simplified models of EI, WI, and Electric Reliability Council of Texas (ERCOT). The developed models showed up to 45% improvement in frequency response with the connection of all the three asynchronous interconnections in the United States using fast and advanced DC technologies like the multi-terminal MMC-DC system. Future work will look into developing high-fidelity models of other advanced DC technologies, combining high-fidelity models with the continental-level model, incorporating additional services. More scenarios involving large-scale HVDC and MTDC will be evaluated.

24 POWER TRANSMISSION AND DISTRIBUTION↗
NASA NTRS2001

Aeronautical-Satellite-Assisted Process Being Developed for Information Exchange Through Network Technologies (Aero-SAPIENT)

Communications technologies are being developed to address safety issues during aviation travel. Some of these technologies enable the aircraft to be in constant bidirectional communications with necessary systems, people, and other aircraft that are not currently in place today. Networking technologies, wireless datalinks, and advanced avionics techniques are areas of particular importance that the NASA Glenn Research Center has contributed. Glenn, in conjunction with the NASA Ames Research Center, NASA Dryden Flight Research Center, and NASA Langley Research Center, is investigating methods and applications that would utilize these communications technologies. In mid-June 2000, the flight readiness of the network and communications technologies were demonstrated via a simulated aircraft. A van simulating an aircraft was equipped with advanced phased-array antennas (Advanced Communications/Air Traffic Management (AC/ATM) Advanced Air Transportation Technologies (AATT) project) that used commercial Ku-band satellite communications to connect Glenn, Dryden, and Ames in a combined system ground test. This test simulated air-ground bidirectional transport of real-time digital audio, text, and video data via a hybrid network configuration that demonstrated the flight readiness of the network and communications technologies. Specifically, a Controller Pilot Data Link Communications application was used with other applications to demonstrate a multiprotocol capability via Internet-protocol encapsulated ATN (Aeronautical Telecommunications Network) data packets. The significance of this combined ground test is its contribution to the Aero Information Technology Base Program Level I milestone (Software Technology investment area) of a real-time data link for the National Airspace System. The objective of this milestone was to address multiprotocol technology applicable for real-time data links between aircraft, a satellite, and the ground as well as the ability to distribute flight data with multilevel priorities among several sites.

Zernic, Michael J.↗
DOE OSTI2019

Computational Investigation of Aqueous Phase Effects on the Dehydrogenation and Dehydroxylation of Polyols over Pt(111)

Prediction of solvation effects on the kinetics of elementary reactions occurring at metal–water interfaces is of high importance for the rational design of catalysts for the biomass and electrocatalysis communities. A lack of knowledge of the reliability of various computational solvation schemes for processes on metal surfaces is currently a limiting factor. Using a multilevel quantum mechanical/molecular mechanical (QM/MM) description of the potential energy surface, we determined characteristic time and length scales for typical free-energy perturbation (FEP) calculations of bond cleavages in ethylene glycol, a sugar surrogate molecule, over Pt(111). Our approach is based on our explicit solvation model for metal surfaces and the repetition of FEP calculations to estimate confidence intervals. Results indicate that aqueous phase effects on the free energies of elementary processes can be determined with 95% confidence intervals from limited configuration space sampling and the fixed charge approximation used in the QM/MM-FEP methodology of smaller 0.1 eV. Next, we computed the initial O–H, C–H, and C–OH bond cleavages in ethylene glycol over Pt(111) in liquid water utilizing two different metal–water interaction potentials. Our calculations predict that aqueous phase effects are small (<0.1 eV) for the C–H bond cleavage and the activation barrier of the C–OH bond cleavage. In contrast, solvation effects are large (>0.35 eV) for the O–H bond cleavage and the reaction free energy of the C–OH bond scission. While the choice of a different Pt–water force field can lead to differences in predicted solvation effects of up to 0.2 eV, the differences are usually smaller (<0.1 eV), and the trends are always the same. In contrast, implicit solvation methods appear to currently not be able to reliably describe solvation effects originating from hydrogen bonding for metal surfaces even qualitatively.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Grid-tied Multilevel Inverter with Phase-locked Loop Algorithm

A multilevel inverter is an electronic device capable of changing direct current energy to alternant current energy with a voltage and frequency established by the user. They are ideal for connecting renewable energy sources to the AC grid, energy plants, and smart grids. The voltage must be balanced and synchronized with the electrical network for adequate performance. This paper shows the voltage synchronization between an inverter output voltage and the AC grid using a phase-locked loop based on an adaptive observer. The proposed algorithm can perform under grid uncertainties such as noise and generates a reference signal for the modulation used in the inverter. The algorithm is robust and computationally efficient and can be implemented through basic elements such as operational amplifiers, resistors, and capacitors, reducing its difficulty in executing it in a system.

42 ENGINEERING↗
DOE OSTI2025

Groundwater flowpath characteristics drive variability in per- and polyfluoroalkyl substances (PFAS) loading across a stream-wetland system

Groundwater dependent ecosystems in areas with industrial and military land use are at risk of direct exposure to a wide range of contaminants, including PFAS chemicals. Glaciated terrain often has mixed high and low permeability sediments coupled with groundwater flow-through lake features. These hydrogeologic attributes create highly complex ‘source to seep’ dynamics that make spatiotemporal contaminant transport patterns difficult to predict. We investigated one such system in detail using a suite of heat-tracing and chemical methods. Numerous (n=57) preferential groundwater discharge zones (vertical flux rates ranging 0.2 to 3.2 m/d) were identified across the upper Quashnet River stream-wetland system in Mashpee, MA, USA, adjacent to an Air Force Base with several known PFAS source areas. Surface-water and groundwater samples were collected and analyzed (n=145) for precursors and terminal PFAS compounds between March and September 2022. Samples were collected at identified seeps along the Quashnet River (n=59), from wells upgradient from the stream-wetland system (n= 44), from contributing flow-through kettle lakes (n=8), and at multiple locations along the Quashnet River (n=34). Samples from seeps and wells had measured PFAS concentrations ranging from non-detect to approximate 3,500 ng/L (mean= 1,650 ng/L), and a range of deuterium excess values (3.2 to 15.9 per mil) indicative of varying degrees of groundwater-lake interaction prior to emergence at the discharge zones. Groundwater-lake interaction along flowpaths that sourced the sampled seeps was farther supported by significant correlations (p < 0.01) between deuterium excess and %PFAS precursors, and between %PFAS precursors and multiple terminal PFAS compounds (e.g., PFPeS, PFBS, PFHxS). However, some sampled seeps contributing groundwater to the stream-wetland system had much higher total PFAS concentrations (>1000 ng/L) than the upgradient kettle lakes, despite showing lake (evaporative) isotopic signatures, indicating the potential for groundwater flowpath convergence at wetland discharge zones and the influence of lakebed PFAS precursor reactions. PFAS compounds and water isotopic composition at sampled multilevel groundwater wells, rivers, lakes, and seeps suggest that a complex mixture of source groundwater and flowpath characteristics are responsible for diverse observed PFAS mixtures at preferential discharge zones across the stream-wetland system. Further, total PFAS loading patterns to the Quashnet River via groundwater discharge remained remarkably similar from winter to summer to fall conditions, despite a regional dry period in late summer 2022 with the upper river channel completely drying. This work addresses gaps in the existing PFAS literature by demonstrating the importance of subsurface fate and transport on PFAS compound concentrations in controlling contaminant mass loading in preferential groundwater discharge zones and presents a transferrable field toolkit for efficient characterization of spatially preferential PFAS transport dynamics.

Contaminant transport↗
DOE OSTI2022

FROSch Preconditioners for Land Ice Simulations of Greenland and Antarctica

Numerical simulations of Greenland and Antarctic ice sheets involve the solution of large-scale highly nonlinear systems of equations on complex shallow geometries. This work is concerned with the construction of Schwarz preconditioners for the solution of the associated tangent problems, which are challenging for solvers mainly because of the strong anisotropy of the meshes and wildly changing boundary conditions that can lead to poorly constrained problems on large portions of the domain. In this study, two-level generalized Dryja--Smith--Widlund (GDSW)--type Schwarz preconditioners are applied to different land ice problems, i.e., a velocity problem, a temperature problem, as well as the coupling of the former two problems. We employ the message passing interface (MPI)--parallel implementation of multilevel Schwarz preconditioners provided by the package FROSch (fast and robust Schwarz) from the Trilinos library. The strength of the proposed preconditioner is that it yields out-of-the-box scalable and robust preconditioners for the single physics problems. To the best of our knowledge, this is the first time two-level Schwarz preconditioners have been applied to the ice sheet problem and a scalable preconditioner has been used for the coupled problem. The preconditioner for the coupled problem differs from previous monolithic GDSW preconditioners in the sense that decoupled extension operators are used to compute the values in the interior of the subdomains. Additionally, several approaches for improving the performance, such as reuse strategies and shared memory OpenMP parallelization, are explored. In our numerical study we target both uniform meshes of varying resolution for the Antarctic ice sheet as well as nonuniform meshes for the Greenland ice sheet. We present several weak and strong scaling studies confirming the robustness of the approach and the parallel scalability of the FROSch implementation. Among the highlights of the numerical results are a weak scaling study for up to 32,K processor cores (8,K MPI ranks and 4 OpenMP threads) and 566,M degrees of freedom for the velocity problem as well as a strong scaling study for up to 4,K processor cores (and MPI ranks) and 68,M degrees of freedom for the coupled problem.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Experimental and Theoretical Investigation of Optical Spectra of Methylene Green in Solutions

The hybrid multilevel approach based on molecular dynamics, quantum mechanics, and statistical theory has been applied to profiles of electronic absorption bands of a number of thiazine dyes (phenothiazine, methylene blue, and methylene green), whose photochemical and biological properties depend on the external medium. The effect of single fragments of the methylene green (MG) molecule on its spectral-luminescent properties is studied. The most preferred geometry for the MG molecule is identified, and its relations with the spectral properties and the solvent nature are established. The energies of the electron states are calculated, and their nature is revealed. The electrostatic potential is analyzed, and the places of the most probable interaction of the molecule with the medium are found. Conclusions on the mechanism of forming the MG absorption spectrum are made based on the observations and calculations performed within the framework of the present work. It is established that the formation of the N–H bonds leads to the formation of an inactive lower excited singlet state and delocalization of the electron charge upon excitation. The position of the maximum of the long-wavelength absorption band of the MG correlates with the donor number of solvents in the series acetonitrile < water < ethanol < isopropanol < dimethyl sulfoxide. The position of the MG electron transition in the region of 630 nm is determined by the interaction of nitrogen and sulfur atoms of the central ring rather than by the increased number of substituents in the structure of the molecule.

74 ATOMIC AND MOLECULAR PHYSICS↗