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Predictive performance of multi-model ensemble forecasts of COVID-19 across European nations

Background: Short-term forecasts of infectious disease burden can contribute to situational awareness and aid capacity planning. Based on best practice in other fields and recent insights in infectious disease epidemiology, one can maximise the predictive performance of such forecasts if multiple models are combined into an ensemble. Here, we report on the performance of ensembles in predicting COVID-19 cases and deaths across Europe between 08 March 2021 and 07 March 2022. Methods: We used open-source tools to develop a public European COVID-19 Forecast Hub. We invited groups globally to contribute weekly forecasts for COVID-19 cases and deaths reported by a standardised source for 32 countries over the next 1–4 weeks. Teams submitted forecasts from March 2021 using standardised quantiles of the predictive distribution. Each week we created an ensemble forecast, where each predictive quantile was calculated as the equally-weighted average (initially the mean and then from 26th July the median) of all individual models’ predictive quantiles. We measured the performance of each model using the relative Weighted Interval Score (WIS), comparing models’ forecast accuracy relative to all other models. We retrospectively explored alternative methods for ensemble forecasts, including weighted averages based on models’ past predictive performance. Results: Over 52 weeks, we collected forecasts from 48 unique models. We evaluated 29 models’ forecast scores in comparison to the ensemble model. We found a weekly ensemble had a consistently strong performance across countries over time. Across all horizons and locations, the ensemble performed better on relative WIS than 83% of participating models’ forecasts of incident cases (with a total N=886 predictions from 23 unique models), and 91% of participating models’ forecasts of deaths (N=763 predictions from 20 models). Across a 1–4 week time horizon, ensemble performance declined with longer forecast periods when forecasting cases, but remained stable over 4 weeks for incident death forecasts. In every forecast across 32 countries, the ensemble outperformed most contributing models when forecasting either cases or deaths, frequently outperforming all of its individual component models. Among several choices of ensemble methods we found that the most influential and best choice was to use a median average of models instead of using the mean, regardless of methods of weighting component forecast models. Conclusions: Our results support the use of combining forecasts from individual models into an ensemble in order to improve predictive performance across epidemiological targets and populations during infectious disease epidemics. Our findings further suggest that median ensemble methods yield better predictive performance more than ones based on means. Our findings also highlight that forecast consumers should place more weight on incident death forecasts than incident case forecasts at forecast horizons greater than 2 weeks. Funding: AA, BH, BL, LWa, MMa, PP, SV funded by National Institutes of Health (NIH) Grant 1R01GM109718, NSF BIG DATA Grant IIS-1633028, NSF Grant No.: OAC-1916805, NSF Expeditions in Computing Grant CCF-1918656, CCF-1917819, NSF RAPID CNS-2028004, NSF RAPID OAC-2027541, US Centers for Disease Control and Prevention 75D30119C05935, a grant from Google, University of Virginia Strategic Investment Fund award number SIF160, Defense Threat Reduction Agency (DTRA) under Contract No. HDTRA1-19-D-0007, and respectively Virginia Dept of Health Grant VDH-21-501-0141, VDH-21-501-0143, VDH-21-501-0147, VDH-21-501-0145, VDH-21-501-0146, VDH-21-501-0142, VDH-21-501-0148. AF, AMa, GL funded by SMIGE - Modelli statistici inferenziali per governare l'epidemia, FISR 2020-Covid-19 I Fase, FISR2020IP-00156, Codice Progetto: PRJ-0695. AM, BK, FD, FR, JK, JN, JZ, KN, MG, MR, MS, RB funded by Ministry of Science and Higher Education of Poland with grant 28/WFSN/2021 to the University of Warsaw. BRe, CPe, JLAz funded by Ministerio de Sanidad/ISCIII. BT, PG funded by PERISCOPE European H2020 project, contract number 101016233. CP, DL, EA, MC, SA funded by European Commission - Directorate-General for Communications Networks, Content and Technology through the contract LC-01485746, and Ministerio de Ciencia, Innovacion y Universidades and FEDER, with the project PGC2018-095456-B-I00. DE., MGu funded by Spanish Ministry of Health / REACT-UE (FEDER). DO, GF, IMi, LC funded by Laboratory Directed Research and Development program of Los Alamos National Laboratory (LANL) under project number 20200700ER. DS, ELR, GG, NGR, NW, YW funded by National Institutes of General Medical Sciences (R35GM119582; the content is solely the responsibility of the authors and does not necessarily represent the official views of NIGMS or the National Institutes of Health). FB, FP funded by InPresa, Lombardy Region, Italy. HG, KS funded by European Centre for Disease Prevention and Control. IV funded by Agencia de Qualitat i Avaluacio Sanitaries de Catalunya (AQuAS) through contract 2021-021OE. JDe, SMo, VP funded by Netzwerk Universitatsmedizin (NUM) project egePan (01KX2021). JPB, SH, TH funded by Federal Ministry of Education and Research (BMBF; grant 05M18SIA). KH, MSc, YKh funded by Project SaxoCOV, funded by the German Free State of Saxony. Presentation of data, model results and simulations also funded by the NFDI4Health Task Force COVID-19 ( https://www.nfdi4health.de/task-force-covid-19-2 ) within the framework of a DFG-project (LO-342/17-1). LP, VE funded by Mathematical and Statistical modelling project (MUNI/A/1615/2020), Online platform for real-time monitoring, analysis and management of epidemic situations (MUNI/11/02202001/2020); VE also supported by RECETOX research infrastructure (Ministry of Education, Youth and Sports of the Czech Republic: LM2018121), the CETOCOEN EXCELLENCE (CZ.02.1.01/0.0/0.0/17-043/0009632), RECETOX RI project (CZ.02.1.01/0.0/0.0/16-013/0001761). NIB funded by Health Protection Research Unit (grant code NIHR200908). SAb, SF funded by Wellcome Trust (210758/Z/18/Z).

60 APPLIED LIFE SCIENCES↗

NASA Astrophysics Division Technology Heritage Study

The National Aeronautics and Space Administration’s (NASA) Astrophysics Division (APD) funds and manages missions and studies that seek to broaden our understanding of our place in the universe. These science missions are enabled by technologies developed through APD’s technology development programs. APD has funded approximately seven different technology development programs over the last ten years which support basic research and target varying Technology Readiness Levels (TRLs). The funding has targeted technology for future space flight experiments as well as suborbital science investigations. To understand the overall impact of APD’s investment on astrophysics technology advancement through their grants and contracts, APD engaged The Aerospace Corporation to conduct an independent, comprehensive Astrophysics Technology Heritage Study. The study was conducted in the 2021-2022 timeframe, first focusing priority on infusion of competed grants and general trends, followed by directed grants and further trend analysis and technology characterization. The study included three major components: a grants database, a missions database, and a survey of Principal Investigators (PIs). The study found that APD grants and contracts fund a healthy portfolio of technologies that resulted in an overall 62% infusion rate, as suborbital missions provide ample science and technology maturation and platform transition opportunities. Within the 62% of infused grants, 12% were infused into space missions and another 31% were suborbital. The study also looked at various other characteristics of the grant awards including the organizations they were awarded to and award trends by PI. Technology focus areas and detector types were also investigated, as well as technology platform transitions from on mission environment (e.g., suborbital to space). Additional feedback from PIs was also requested and evaluated including alternative benefits of grants and reasons development did, or did not, succeed.

NASA↗

High Resolution X-ray Imaging

NAG5-5020 covered a period of 7.5 years during which a great deal of progress was made in x-ray optical techniques under this grant. We survived peer review numerous times during the effort to keep the grant going. In 1994, when the grant started we were actively pursuing the application of spherical mirrors to improving x-ray telescopes. We had found that x-ray detectors were becoming rapidly more sophisticated and affordable, but that x-ray telescopes were only being improved through the intense application of money within the AXAF program. Clearly new techniques for the future were needed. We were successful in developing and testing at the HELSTF facility in New Mexico a four reflection coma-corrected telescope made from spheres. We were able to demonstrate 0.3 arcsecond resolution, almost to the diffraction limit of the system. The community as a whole was, at that time, not particularly interested in looking past AXAF (Chandra) and the effort needed to evolve. Since we had reached the diffraction limit using non-Wolter optics we then decided to see if we could build an x-ray interferometer in the laboratory. In the lab the potential for improved resolution was substantial. If synthetic aperture telescopes could be built in space, then orders of magnitude improvement would become feasible. In 1998 NASA, under the direction of Dr Nick White of Goddard, started a study to assess the potential and feasibility of x-ray interferometry in space. My work became of central interest to the committee because it indicated that such was possible. In early 1999 we had the breakthrough that allowed us build a practical interferometer. By using flats and hooking up with the Marshall Space Flight Center facilities we were able to demonstrate fringes at 1.25keV on a one millimeter baseline. This actual laboratory demonstration provided the solid proof of concept that NASA needed. As the year progressed the future of x-ray astronomy jelled around the Maxim program. Maxim is a set of two major x-ray astronomy missions based on the concepts I developed and demonstrated under this SR&T grant. The first Maxim is to image the sky at 100 micro-arcsecond resolution. That is one thousand times higher resolution than Hubble. The full Maxim has the ultimate goal of imaging the event horizon of a black hole in an active galactic nucleus (ALAN). This will require 0.1 micro-arcsecond resolution - one million times higher than Hubble! Nonetheless, using the techniques developed under this grant, it has become possible. Maxim Pathfinder is now in the NASA planning for a new start in approximately 20 10. The full Maxim is carried as a vision mission for the post 2015 timeframe. Finally, this grant is the evolved version of the SR&T grant we carried during the 1980s and up to 1994. At that point in time this grant was also working on x-ray optics, but concentrating on x-ray spectroscopy. The techniques developed by 1990 were not chosen for use on Chandra or XMM-Newton because they were too new. During the last year, however, the Constellation-X mission recognized the need for better spectroscopy techniques and tapped our expertise. We were able to support the initial work on Con-X through this program. It now appears that the off-plane mount will be used in Con-X, increasing performance and decreasing cost and risk.

Cash, Webster↗

Middle atmospheric electric fields over thunderstorms

This grant has supported a variety of investigations all having to do with the external electrodynamics of thunderstorms. The grant was a continuation of work begun while the PI was at the Aerospace Corporation (under NASA Grant NAS6-3109) and the general line of investigation continues today under NASA Grants NAG5-685 and NAG6-111. This report will briefly identify the subject areas of the research and associated results. The period actually covered by the grant NAG5-604 included the following analysis and flights: (1) analysis of five successful balloon flights in 1980 and 1981 (under the predecessor NASA grant) in the stratosphere over thunderstorms; (2) development and flight of the Hy-wire tethered balloon system for direct measurement of the atmospheric potential to 250 kV (this involved multiple tethered balloon flight periods from 1981 through 1986 from several locations including Wallops Island, VA, Poker Flat and Ft. Greely, AK and Holloman AFB, NM.); (3) balloon flights in the stratosphere over thunderstorms to measure vector electric fields and associated parameters in 1986 (2 flights), 1987 (4 flights), and 1988 (2 flights); and (4) rocket-borne optical lightning flash detectors on two rocket flights (1987 and 1988) (the same detector design that was used for the balloon flights listed under #3). In summary this grant supported 8 stratospheric zero-pressure balloon flights, tethered aerostat flights every year between 1982-1985, instruments on 2 rockets, and analysis of data from 6 stratospheric flights in 1980/81.

Holzworth, Robert H.↗

Dynamics Explorer 2: Continued FPI and NACS instrument data analysis and associated scientific activity at the University of Michigan

The grant entitled 'Dynamics Explorer 2 - continued FPI and NACS instrument data analysis and associated scientific activity at the University of Michigan' is a continuation of a grant that began with instrument development for the Dynamics Explorer 2 (DE 2) satellite. Over the years, many publications and presentations at scientific meetings have occurred under the aegis of this grant. This present report details the progress that has been made in the final three years of the grant. In these last 4 years of the grant 26 papers have been published or are in press and about 10 more are in preparation or have been submitted. A large number of presentations have been made in the same time span: 36 are listed in Appendix 2. Evidence of the high educational utility of this research is indicated by the list of Ph. D. and M. S. theses that have been completed in the last 3 years that have involved work connected with NAG5-465. The structure of this report is as follows: a brief synopsis of the aims of the grant NAG5-465 is given in the next section; then there is a summary of the scientific accomplishments that have occurred over the grant period; last, we make some brief concluding remarks. Reprints of articles that have recently appeared in refereed journals are appended to the end of this document.

Burns, Alan↗

Purchase and Installation of NanoSIMS 50

Although this is a final report on NASA grant number NAG5-8729 we wish to state at the outset that it was mistakenly written as a two-year grant instead of a three-year grant as should have been done. The grant was made for the purpose of purchasing and installing a novel ion microprobe initially called the NanoSIMS 50 and now called the NanoSIMS. The total cost to NASA for purchasing the instrument and refurbishing a laboratory to house it was $1.1 M, split into three installments of $400 (FY 1999), $350K (FY2000), and $350K (FY-2001). We received the first installment in full and $335K in FY2000 for the second installment. The final $350K necessary to complete the purchase and installation was expected by us in the spring of 2001. However, we were recently informed that no more money can be transferred on this grant since it was originally written as a two-year grant. Therefore, we are closing out the current grant and simultaneously writing a new proposal to obtain the final $350K needed to complete the purchase.

Walker, Robert M.↗

Overview: Small Aircraft Transportation System Airborne Remote Sensing Fuel Droplet Evaporation

The NASA Nebraska Preparation Grant was designed to solidify relationships, intensify communication, and launch collaborative initiatives among Nebraska researchers and key contacts at NASA research centers and enterprises. In doing so, Nebraska was successful in laying the groundwork for the foundation for numerous long-term, mutually beneficial collaborations that were subsequently proposed and awarded in the NASA EPSCoR 2000 competition. The NASA Nebraska EPSCoR Preparation Grant was managed by the same administrative team that oversees Nebraska's NASA Space Grant and EPSCoR programs. An advisory board (later Technical Advisory Committee) made up of voting representatives from all affiliate and partner organizations regularly reviewed grant progress and direction. The University of Nebraska at Omaha's Aviation Institute, the host institution for all three programs, provided additional administrative oversight and program evaluation through established review mechanisms. This structure has served NASA well and has been cited as a model program. The second year of preparation grant funding served as a significant opportunity for Nebraska to lay the groundwork for the continued elevation and success of its NASA EPSCoR program. In anticipation of the NASA EPSCoR 2000 grant competition, Year 2 funding enabled funded researchers to further broaden and enhance the quality and quantity of collaborations with NASA Field Centers, Codes, and Enterprises. The plan set the stage for long-term research and outreach endeavors that have contributed significantly to the achievement of NASA's strategic objectives; the state of Nebraska's economic and aerospace development efforts; and have advanced Nebraska s aeronautics research efforts to a national leadership level. The overarching goal of the NASA Nebraska EPSCoR Preparation grant was met by facilitating research endeavors among Nebraska faculty that addressed research and technology priorities of the NASA Field Centers, Codes, and Strategic Enterprises. During the first year of funding, Nebraska established open and frequent lines of communication with university affairs officers and other key personnel at all NASA Centers and Enterprises, and facilitated the development of collaborations between and among junior faculty in the state and NASA researchers. As a result, Nebraska initiated a major research cluster, the Small Aircraft Transportation System Nebraska Implementation Template.

Bowen, Brent↗

Advanced Tools and Techniques for Formal Techniques in Aerospace Systems

This is the final technical report for grant number NAG-1-02101. The title of this grant was "Advanced Tools and Techniques for Formal Techniques In Aerospace Systems". The principal investigator on this grant was Dr. John C. Knight of the Computer Science Department, University of Virginia, Charlottesville, Virginia 22904-4740. This report summarizes activities under the grant during the period 7/01/2002 to 9/30/2004. This report is organized as follows. In section 2, the technical background of the grant is summarized. Section 3 lists accomplishments and section 4 lists students funded under the grant. In section 5, we present a list of presentations given at various academic and research institutions about the research conducted. Finally, a list of publications generated under this grant is included in section 6.

Knight, John C.↗

Observational and modeling studies of heat, moisture, precipitation and global-scale circulation patterns

This research grant was a revised version of an original proposal. The period of the grant was for three years with a six-month no-cost extension; thus, it was from 20 July 1990 to 19 January 1994. The objectives of the grant were to identify periods and locations of active convection centers, primarily over the Southern Hemisphere tropical Indian and Pacific Oceans; determine reasons for any periodic behavior found in the first objective; identify cases where subtropical jets over the South Pacific persisted for several days and examine the influences of tropical versus extra-tropical mechanisms in maintaining them; obtain estimates of precipitation by Q(sub 1) and Q(sub 2) budgets, including the importance of terms in each of the respective budgets, and compare these estimates to those obtained by other methods; and diagnose the distributions of moisture and precipitable water over the North Atlantic Ocean using routine analyses and satellite microwave data. To accomplish these objectives, we used grant funds to purchase several data sets, including the Global Precipitation Climate Project (GPCP) observations of station precipitation, ECMWF WCRP/TOGA archive two analyses for January 1985 - December 1990, ECMWF WMO analyses for January 1980 - December 1987, and OLR data for July 1974 - December 1991. We already had some SSM/I data and GLA analyses from a previous grant. In addition, to improve our computing power, we also used grant funds to purchase an IBM PS/2 with accessories, a NEC laser jet printer, and a microcomputer system for word processing. This report is organized as follows. Our research team is listed first. Section two contains a summary of our significant accomplishments; however, a detailed discussion of research results is not included since this information can be found in the accompanying reprints and preprints. Section three offers some concluding remarks, and a complete bibliographic summary is given in Section four.

Vincent, Dayton G.↗

Tools for Nonlinear Control Systems Design

This is a brief statement of the research progress made on Grant NAG2-243 titled "Tools for Nonlinear Control Systems Design", which ran from 1983 till December 1996. The initial set of PIs on the grant were C. A. Desoer, E. L. Polak and myself (for 1983). From 1984 till 1991 Desoer and I were the Pls and finally I was the sole PI from 1991 till the end of 1996. The project has been an unusually longstanding and extremely fruitful partnership, with many technical exchanges, visits, workshops and new avenues of investigation begun on this grant. There were student visits, long term.visitors on the grant and many interesting joint projects. In this final report I will only give a cursory description of the technical work done on the grant, since there was a tradition of annual progress reports and a proposal for the succeeding year. These progress reports cum proposals are attached as Appendix A to this report. Appendix B consists of papers by me and my students as co-authors sorted chronologically. When there are multiple related versions of a paper, such as a conference version and journal version they are listed together. Appendix C consists of papers by Desoer and his students as well as 'solo' publications by other researchers supported on this grant similarly chronologically sorted.

Sastry, S. S.↗

Development of an Energetic X-Ray Imaging Telescope Experiment (EXITE) and Associated Balloon Gondola System

This is the Final Report for grant NAGW-624, which was our original grant to develop the Energetic X- ray Imaging Telescope Experiment (EXITE) and Associated Balloon Gondola. The EXITE grant was changed over to a new grant (from GSFC), NAG5-5103, beginning in FY97 and is currently very much continuing under that grant. The Final Report presented here then covers the EXITE development under the original grant, which in fact continued (with a 1 year no-cost extension) through December 31, 1997.

Source record↗

Validation of Framework Code Approach to a Life Prediction System for Fiber Reinforced Composites

The grant was conducted by the MMC Life Prediction Cooperative, an industry/government collaborative team, Ohio Aerospace Institute (OAI) acted as the prime contractor on behalf of the Cooperative for this grant effort. See Figure I for the organization and responsibilities of team members. The technical effort was conducted during the period August 7, 1995 to June 30, 1996 in cooperation with Erwin Zaretsky, the LERC Program Monitor. Phil Gravett of Pratt & Whitney was the principal technical investigator. Table I documents all meeting-related coordination memos during this period. The effort under this grant was closely coordinated with an existing USAF sponsored program focused on putting into practice a life prediction system for turbine engine components made of metal matrix composites (MMC). The overall architecture of the NMC life prediction system was defined in the USAF sponsored program (prior to this grant). The efforts of this grant were focussed on implementing and tailoring of the life prediction system, the framework code within it and the damage modules within it to meet the specific requirements of the Cooperative. T'he tailoring of the life prediction system provides the basis for pervasive and continued use of this capability by the industry/government cooperative. The outputs of this grant are: 1. Definition of the framework code to analysis modules interfaces, 2. Definition of the interface between the materials database and the finite element model, and 3. Definition of the integration of the framework code into an FEM design tool.

Gravett, Phillip↗

Advanced Methods for Aircraft Engine Thrust and Noise Benefits: Nozzle-Inlet Flow Analysis

In this project, we continue to develop the previous joint research between the Fluid Mechanics and Acoustics Laboratory (FM&AL) at Hampton University (HU) and the Jet Noise Team (JNT) at the NASA Langley Research Center (NASA LaRC). The FM&AL was established at Hampton University in June of 1996 and has conducted research under two NASA grants: NAG-1-1835 (1996-99), and NAG-1-1936 (1997-00). In addition, the FM&AL has jointly conducted research with the Central AeroHydrodynamics Institute (TsAGI, Moscow) in Russia under a Civilian Research and Development Foundation (CRDF) grant #RE2-136 (1996-99). The goals of the FM&AL programs are twofold: (1) to improve the working efficiency of the FM&AUs team in generating new innovative ideas and in conducting research in the field of fluid dynamics and acoustics, basically for improvement of supersonic and subsonic aircraft engines, and (2) to attract promising minority students to this research and training and, in cooperation with other HU departments, to teach them basic knowledge in Aerodynamics, Gas Dynamics, and Theoretical and Experimental Methods in Aeroacoustics and Computational Fluid Dynamics (CFD). The research at the HU FM&AL supports reduction schemes associated with the emission of engine pollutants for commercial aircraft and concepts for reduction of observables for military aircraft. These research endeavors relate to the goals of the NASA Strategic Enterprise in Aeronautics concerning the development of environmentally acceptable aircraft. It is in this precise area, where the US aircraft industry, academia, and Government are in great need of trained professionals and which is a high priority goal of the Minority University Research and Education (MUREP) Program, that the HU FM&AL can make its most important contribution. The main achievements for the reporting period in the development of concepts for noise reduction and improvement in efficiency for jet exhaust nozzles and inlets for aircraft engines are as follows: (1) Publications- The AIAA Paper #99-1924 has been presented at the 5th AIAA/CEAS Aeroacoustics Conference, May 10-12, 1999, Seattle, WA; the AIAA Paper #00-3315 has been accepted for the 36th AIAA/ASME/ SAE/ASEE Joint Propulsion Conference, 17-19 July, 2000, Huntsville, AL; and another paper has been accepted for the International Environmental Congress, 14-16 June, 2000, St.-Petersburg, Russia. (2) Two patents were granted on July 20, 1999, and January 12, 2000. (3) Three reports/presentations at the NASA LaRC and GRC (06/22199, 09/26/ 99, and 06/25/00). (4) Grants and Proposals: Four proposals were submitted to the NASA and CRDF; a NASA Faculty Award was granted on January, 2000. A CRDF Young Investigator Program Award was granted for a 3 months visit of the Russian scientist to the HU FM&AL (03/99-05/99). (5) Theory and Numerical Simulations- Analytical theory, numerical simulation, comparison of theoretical with experimental results, and modification of theoretical approaches, models, grids etc. have been conducted for several complicated 2D and 3D nozzle and inlet designs using NASA codes based on full Euler and Navier-Stokes solvers: CFL3D, CRAFT, GODUNOV, and others. New approach for environmental monitoring via infrasound. (6) Experimental Tests: Experimental acoustic tests at the TsAGI, Moscow, with nozzles having Screwdriver or Axisymmetric Plug and Permeable Shells. A small scale working model of the NASA Low Speed Wind Tunnel (LSWT) has been installed in the Experimental Hall of the HU FM&AL (June, 1999). Preliminary preparations for experimental tests were made. (7) Students Research Activity: Involvement of the two graduate students as research assistants in the current research project.

Gilinsky, Mikhail↗

Turbofan Noise Propagation and Radiation at High Frequencies

This report summarizes progress on NASA Glenn Research Center Grant NAG3-2718 to the University of Missouri at Rolla This grant was awarded on February 22, 2002 and this report covers the performance period to September 30, 2002. There is considerable overlap in research effort with previous NASA Glenn Grant NAG3-2340, as the current effort represents a continuation and extension of this previous grant, which with a no cost supplement terminated on January 31, 2002. This report outlines progress on each task in the original proposal. In addition to progress on several of the specifically proposed tasks, considerable progress has been made in FEM algorithm development with the intent of introducing computational efficiencies required to model high frequency propagation and radiation and to open the possibility of expanding the scope of the modeling capability to three dimensional duct and nacelle geometries. Appended to this document is a paper presented at the 8th AIAA/CEAS Aeroacoustics Conference in June 2002. This paper overlaps the present grant and the previous grant identified above, and it is noted that this paper has also been appended to the final report for NAG3-2304.

Koch, Danielle↗

A Probabilistic Approach to Technology Identification, Evaluation, and Selection for Affordable Transport Concepts

Most grant goals were accomplished over the course of the grant, albeit only partial success was achieved in applying ASDL s existing advanced design methods to HAVOC. The limited success in applying ASDL's advanced design methods occurred due to: fundamental 20 of 197 limitations in the RSM metamodeling process used; the highly computationally intensive nature of HAVOC as compared to many other advanced system synthesis and sizing codes; and the highly curved nature of low I(sub sp) rocket system spaces. These challenges encountered during the grant led to ongoing efforts in more efficient and robust sequential metamodeling/surrogate optimization based advanced design methods which are expected to overcome all of the challenges encountered with RSM during the grant. Other achievements over the course of the grant included the documentation of the existing HAVOC cost module and formulation of new cost estimation relationships in support of APS analysis of 3rd Gen RLV. Further achievements beyond the scope of the grant as originally defined were also achieved such as HAVOC code and portability improvements, historical propulsion performance and reliability regression relationships, and new visualization routines to vacilitate visualization of HAVOC DOE case file results.

Source record↗

[Discovery of Gullies on Mars Apparently Formed by Recent Seepage of Fluids]

Most of the proposed objectives in this grant were achieved during the 3 year duration of the grant and its one year extension. In addition, shortly after initiation of the grant, the discovery of gullies on Mars apparently formed by recent seepage of fluids was announced. Together with partial support from the Astrobiology Institute, I devoted considerable effort during the grant interval into understanding the origin of these gullies because of their astrobiological significance. In addition, longstanding investigations of the environmental conditions of the Early Earth initiated years ago under previous NASA and NSF funding reached fruition and these were presented and published. This report summarizes the significant findings reported during the grant interval. Some of the work initiated during this interval has been completed under the subsequent Exobiology grant and will be reported at the appropriate time.

Knauth, L. Paul↗

CP2K: An Electronic Structure and Molecular Dynamics Software Package - Quickstep: Efficient and Accurate Electronic Structure Calculations

CP2K is an open source electronic structure and molecular dynamics software package to perform atomistic simulations of solid-state, liquid, molecular and biological systems. It is especially aimed at massively-parallel and linear-scaling electronic structure methods and state-of-the-art ab-initio molecular dynamics simulations. Excellent performance for electronic structure calculations is achieved using novel algorithms implemented for modern high-performance computing systems. This review revisits the main capabilities of CP2K to perform efficient and accurate electronic structure simulations. The emphasis is put on density functional theory and multiple post-Hartree-Fock methods using the Gaussian and plane wave approach and its augmented all-electron extension. TDK has received funding from the European Research Council (ERC) under the European Union's Horizon 2020 research and innovation programme (grant agreement No. 716142). VRR has been supported by the Swiss National Science Foundation in the form of Ambizione grant No. PZ00P2 174227 and RZK by the Natural Sciences and Engineering Research Council of Canada (NSERC) through Discovery Grants (RGPIN-2016-0505). GKS and CJM are supported by the US Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences. UK based work was funded under the embedded CSE programme of the ARCHER UK National Supercomputing Service (http://www.archer.ac.uk), grants eCSE03-011, eCSE06-6, eCSE08-9, eCSE13-17 and the EPSRC (EP/P022235/1) grant “Surface and Interface Toolkit for the Materials Chemistry Community". Computational resources were provided by the Swiss National Supercomputing Centre (CSCS) and Compute Canada. The generous allocation of computing time on the FPGA-based supercomputer “Noctua" at PC2 is kindly acknowledged.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Experiments to validate Thermodynamics and Transport models of Strongly Coupled Dusty Plasma Matter (Final Technical Report for DE-SC0023416)

The goal of this two-year grant is to provide access to the PI to dusty plasma experimental facilities at the DOE-funded Collaborative Research Facility Magnetized Plasma Research Laboratory, Auburn University to become a user of that facility, to obtain experimental data to support another ongoing grant DE-SC0021146 (an Early Career Award to the PI that is focused on modeling of dusty plasma thermodynamics and transport processes), to generate experimental data for funding proposals, and to provide exposure to University of Memphis students to advanced experimental techniques. The following technical accomplishments were made: 1. Development of a novel Bidirectional Electrode Control Arms Assembly (BECAA) for producing perfect 2D grain layers for complex plasma experimentation. BECAA uses movable electrode arms to tilt or move the electrode in a RF discharge from outside the chamber, allowing for the manipulation of grain clouds without needing to change the plasma parameters or gas pressure. This work addresses a longstanding gap in the literature for a method to produce clusters of selectable number of grains and that are perfectly two dimensional as opposed to being only quasi-2D. 2. Experimental investigation of the structural properties of finite-N clusters with N=2 to 50. Individual particle behavior in clusters could vary from grain to grain and this study measured systematically produced clusters for two different grain sizes. Analysis (funded by another grant DE-SC0021146) is currently underway to quantify the differences between grains that are found on the surface vs. the interior of clusters, the shell structure, and the decay of correlations in position, velocity, and kinetic energy. 3. An experimental method to measure the structural entropy of clusters was developed by observing the self-induced structural transitions between various possible arrangements. In a series of heating and cooling cycles, the number of times each possible arrangement was attained was experimentally observed and used to compute the probability of existence of that arrangement, and subsequently the configurational entropy of the cluster. Analysis (funded by another grant DE-SC0021146) is currently underway to produce the entropy of clusters as a function of the number of grains and use the same to compute thermodynamic state variables for 2D complex plasma/grain clusters. 4. A preliminary experimental study of multibody collisions between N grains (N=2 – 10) was conducted. The clusters were produced using the BECAA technique and velocities were imparted to the grains using manipulation laser pulses. Analysis (funded by another grant DE-SC0021146) is currently underway to develop a theoretical framework to describe multibody collisions analogous to classical two-body interactions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗