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NASA NTRS2019

The Global Fire Atlas of Individual Fire Size, Duration, Speed and Direction

Natural and human-ignited fires affect all major biomes, altering ecosystem structure, biogeochemical cycles and atmospheric composition. Satellite observations provide global data on spatiotemporal patterns of biomass burning and evidence for the rapid changes in global fire activity in response to land management and climate. Satellite imagery also provides detailed information on the daily or sub-daily position of fires that can be used to understand the dynamics of individual fires. The Global Fire Atlas is a new global dataset that tracks the dynamics of individual fires to determine the timing and location of ignitions, fire size and duration, and daily expansion, fire line length, speed, and direction of spread. Here, we present the underlying methodology and Global Fire Atlas results for 2003–2016 derived from daily moderate-resolution (500 m) Collection 6 MCD64A1 burned-area data. The algorithm identified 13.3 million individual fires over the study period, and estimated fire perimeters were in good agreement with independent data for the continental United States. A small number of large fires dominated sparsely populated arid and boreal ecosystems, while burned area in agricultural and other human-dominated landscapes was driven by high ignition densities that resulted in numerous smaller fires. Long-duration fires in boreal regions and natural landscapes in the humid tropics suggest that fire season length exerts a strong control on fire size and total burned area in these areas. In arid ecosystems with low fuel densities, high fire spread rates resulted in large, short-duration fires that quickly consumed available fuels. Importantly, multiday fires contributed the majority of burned area in all biomass burning regions. A first analysis of the largest, longest and fastest fires that occurred around the world revealed coherent regional patterns of extreme fires driven by large-scale climate forcing. Global Fire Atlas data are publicly available through http://www.globalfiredata.org (last access: 9 August 2018) and https://doi.org/10.3334/ORNLDAAC/1642, and individual fire information and summary data products provide new information for benchmarking fire models within ecosystem and Earth system models, understanding vegetation–fire feedbacks, improving global emissions estimates, and characterizing the changing role of fire in the Earth system.

global fire atlas↗

DOE OSTI2025

Powering the Woods Hole X-Spar Buoy with Ocean Wave Energy—A Control Co-Design Feasibility Study

Despite its success in measuring air–sea exchange, the Woods Hole Oceanographic Institution’s (WHOI) X-Spar Buoy faces operational limitations due to energy constraints, motivating the integration of an energy harvesting apparatus to improve its deployment duration and capabilities. This work explores the feasibility of an augmented, self-powered system in two parts. Part 1 presents the collaborative design between X-Spar developers and wave energy researchers translating user needs into specific functional requirements. Based on requirements like desired power levels, deployability, survivability, and minimal interference with environmental data collection, unsuitable concepts are pre-eliminated from further feasibility study consideration. In part 2, we focus on one of the promising concepts: an internal rigid body wave energy converter. We apply control co-design methods to consider commercial of the shelf hardware components in the dynamic models and investigate the concept’s power conversion capabilities using linear 2-port wave-to-wire models with concurrently optimized control algorithms that are distinct for every considered hardware configuration. During this feasibility study we utilize two different control algorithms, the numerically optimal (but acausal) benchmark and the optimized damping feedback. We assess the sensitivity of average power to variations in drive-train friction, a parameter with high uncertainty, and analyze stroke limitations to ensure operational constraints are met. Our results indicate that a well-designed power take-off (PTO) system could significantly extend the WEC-Spar’s mission by providing additional electrical power without compromising data quality.

autonomous systems↗

DOE OSTI2025

Characterizing falling particle curtain receivers at commercially relevant scales: Research Performance Progress Report (RPPR-1)

Sandia will construct a cold flow receiver test platform in order to characterize falling particle curtain receivers at commercially relevant scales. While Sandia has extensive experience in R&D of falling particle curtain receivers, most have been at pilot scale and smaller - on the order of 1 MWth with characteristic dimensions of nominally 1-2 m to adequately collect solar energy from the heliostat field at the National Solar Thermal Test Facility (NSTTF). However, scaling up receivers to commercially relevant scales (25 MWth and above) will require a thorough understanding of particle curtain dynamics at larger scales, especially longer drop heights, for design certainty. The goal of this project will be to construct a cold falling particle curtain test rig capable of simulating particle characteristics that are expected in a commercial scale CSP plant, namely the drop height, curtain thickness, and particle mass flow rate (normalized by length of curtain). This will enable data collection on curtain opacity and spread, both of which are correlated to receiver efficiency and reliable construction, for commercially relevant scales. It will also permit validation of numerical models that will enable detailed receiver characterization and design past currently validated scales.

14 SOLAR ENERGY↗

DOE OSTI2025

Characterizing falling particle curtain receivers at commercially relevant scales: Research Performance Progress Report (RPPR-1)

Sandia will construct a cold flow receiver test platform in order to characterize falling particle curtain receivers at commercially relevant scales. While Sandia has extensive experience in R&D of falling particle curtain receivers, most have been at pilot scale and smaller - on the order of 1 MW th with characteristic dimensions of nominally 1-2 m to adequately collect solar energy from the heliostat field at the National Solar Thermal Test Facility (NSTTF). However, scaling up receivers to commercially relevant scales (25 MW th and above) will require a thorough understanding of particle curtain dynamics at larger scales, especially longer drop heights, for design certainty. The goal of this project will be to construct a cold falling particle curtain test rig capable of simulating particle characteristics that are expected in a commercial scale CSP plant, namely the drop height, curtain thickness, and particle mass flow rate (normalized by length of curtain). This will enable data collection on curtain opacity and spread, both of which are correlated to receiver efficiency and reliable construction, for commercially relevant scales. It will also permit validation of numerical models that will enable detailed receiver characterization and design past currently validated scales.

14 SOLAR ENERGY↗

NASA NTRS1987

Observations and theory of the AMPTE magnetotail barium releases

The barium releases in the magnetotail during the Active Magnetospheric Particle Tracer Explorers (AMPTE) operation were monitored by ground-based imagers and by instruments on the Ion Release Module. After each release, the data show the formation of a structured diamagnetic cavity. The cavity grows until the dynamic pressure of the expanding ions balances the magnetic pressure on its surface. The magnetic field inside the cavity is zero. The barium ions collect on the surface of the cavity, producing a shell. Plasma irregularities form along magnetic field lines draped over the surface of the cavity. The scale size of the irregularities is nearly equal to the thickness of the shell. The evolution and structuring of the diamagnetic cavity are modeled using magnetohydrodynamics theory.

Bernhardt, P. A.↗

NASA NTRS2009

Watershed and Hydrodynamic Modeling for Evaluating the Impact of Land Use Change on Submerged Aquatic Vegetation and Seagrasses in Mobile Bay

There is a continued need to understand how human activities along the northern Gulf of Mexico coast are impacting the natural ecosystems. The gulf coast is experiencing rapid population growth and associated land cover/land use change. Mobile Bay, AL is a designated pilot region of the Gulf of Mexico Alliance (GOMA) and is the focus area of many current NASA and NOAA studies, for example. This is a critical region, both ecologically and economically to the entire United States because it has the fourth largest freshwater inflow in the continental USA, is a vital nursery habitat for commercially and recreational important fisheries, and houses a working waterfront and port that is expanding. Watershed and hydrodynamic modeling has been performed for Mobile Bay to evaluate the impact of land use change in Mobile and Baldwin counties on the aquatic ecosystem. Watershed modeling using the Loading Simulation Package in C++ (LSPC) was performed for all watersheds contiguous to Mobile Bay for land use Scenarios in 1948, 1992, 2001, and 2030. The Prescott Spatial Growth Model was used to project the 2030 land use scenario based on observed trends. All land use scenarios were developed to a common land classification system developed by merging the 1992 and 2001 National Land Cover Data (NLCD). The LSPC model output provides changes in flow, temperature, sediments and general water quality for 22 discharge points into the Bay. These results were inputted in the Environmental Fluid Dynamics Computer Code (EFDC) hydrodynamic model to generate data on changes in temperature, salinity, and sediment concentrations on a grid with four vertical profiles throughout the Bay s aquatic ecosystems. The models were calibrated using in-situ data collected at sampling stations in and around Mobile bay. This phase of the project has focused on sediment modeling because of its significant influence on light attenuation which is a critical factor in the health of submerged aquatic vegetation. The impact of land use change on sediment concentrations was evaluated by analyzing the LSPC and EFDC sediment simulations for the four land use scenarios. Such analysis was also performed for storm and non-storm periods. In- situ data of total suspended sediments (TSS) and light attenuation were used to develop a regression model to estimate light attenuation from TSS. This regression model was used to derive marine light attenuation estimates throughout Mobile bay using the EFDC TSS outputs. The changes in sediment concentrations and associated impact on light attenuation in the aquatic ecosystem were used to perform an ecological analysis to evaluate the impact on seagreasses and Submerged Aquatic Vegetation (SAV) habitat. This is the key product benefiting the Mobile Bay coastal environmental managers that integrates the influences of sediments due to land use driven flow changes with the restoration potential of SAVs.

Estes, Maurice G.↗

NASA NTRSDate not supplied

How Do Different Knowledge Frameworks Help Us Learn From Aviation Line Observations?

Human performance includes actions that increase safety, as well as actions that can reduce safety. Ensuring safety in complex dynamic operations like commercial aviation depends on the ability to institute appropriate responses based on what is learned from flightcrew performance and the contexts in which it occurs. To do this systemically at the organization level requires collecting data on flightcrew performance, developing effective approaches to analyzing those data, and understanding how to translate what has been learned into policies, procedures, and practice. Systematic observation of front-line operators is a vital source of human performance data. Much has been learned from such observations, including methodological principles. Most observations have been based on a framework focused on managing safety challenges and the ensuing unsafe events. A complementary perspective focuses on flexibility and actions that promote continued safe and effective operation. We consider lessons learned about observational methods from an established framework focused on undesired actions and how these might be extended for a framework focused on desired actions.

safety↗

NASA NTRS2005

Analysis of Piezoelectric Structural Sensors with Emergent Computing Techniques

The purpose of this project was to try to interpret the results of some tests that were performed earlier this year and to demonstrate a possible use of emergence in computing to solve IVHM problems. The test data used was collected with piezoelectric sensors to detect mechanical changes in structures. This project team was included of Dr. Doug Ramers and Dr. Abdul Jallob of the Summer Faculty Fellowship Program, Arnaldo Colon-Lopez - a student intern from the University of Puerto Rico of Turabo, and John Lassister and Bob Engberg of the Structural and Dynamics Test Group. The tests were performed by Bob Engberg to compare the performance two types of piezoelectric (piezo) sensors, Pb(Zr(sub 1-1)Ti(sub x))O3, which we will label PZT, and Pb(Zn(sub 1/3)Nb(sub 2/3))O3-PbTiO, which we will label SCP. The tests were conducted under varying temperature and pressure conditions. One set of tests was done by varying water pressure inside an aluminum liner covered with carbon-fiber composite layers (a cylindrical "bottle" with domed ends) and the other by varying temperatures down to cryogenic levels on some specially prepared composite panels. This report discusses the data from the pressure study. The study of the temperature results was not completed in time for this report. The particular sensing done with these piezo sensors is accomplished by the sensor generating an controlled vibration that is transmitted into the structure to which the sensor is attached, and the same sensor then responding to the induced vibration of the structure. There is a relationship between the mechanical impedance of the structure and the resulting electrical impedance produced in the in the piezo sensor. The impedance is also a function of the excitation frequency. Changes in the real part of impendance signature relative to an original reference signature indicate a change in the coupled structure that could be the results of damage or strain. The water pressure tests were conducted by pressurizing the bottle on a test stand, and running sweeps of excitations frequencies for each of the piezo sensors and recording the resulting impedance. The sweeps were limited to 401 points by the available analyzer, and it was decided to perform individual sweeps at five different excitation frequency ranges. The frequency ranges used for the PZTs were different in two of the five ranges from the ranges used for the SCP. The bottles were pressurized to empty (no water), 0psig, 77 psig, 155 psig, 227 psig in nearly uniform increments of about 77psi. One of each of the two types of piezo sensors was fastened on to the bottle surface at two locations: about midway between the ends on cylindrical portion of the bottle and at the very edge of one of the end domes. The data was collected in files by sensor type (2 cases), by location (2 cases), by frequency range (5 cases), and pressure (5cases) to produce 100 data sets of 401 impedances. After familiarization with the piezo sensing technology and obtaining the data, the team developed a set of questions to try to answer regarding the data and made assignments of responsibilities. The next section lists the questions, and the remainder of the report describes the data analysis work performed by Dr. Ramers. This includes a discussion of the data, the approach to answering the question using statistical techniques, the use of an emergent system to investigate the data where statistical techniques were not usable, conclusions regarding the data, and recommendations.

Ramers, Douglas L.↗

DOE OSTI2026

Evidence for the Collective Nature of Radial Flow in Pb+Pb Collisions with the ATLAS Detector

Anisotropic flow and radial flow are two key probes of the expansion dynamics and properties of the quark-gluon plasma (QGP). While anisotropic flow has been extensively studied, radial flow, which governs the system’s radial expansion, has received less attention. Notably, direct experimental evidence for the global and collective nature of radial flow fluctuations has been lacking. This Letter presents the first measurement of transverse momentum (𝑝 T ) dependence of radial flow fluctuations (𝑣 0 ⁡(𝑝 T )) over 0.5 < 𝑝 T < 10 GeV and demonstrates its collective nature using a two-particle correlation method in Pb+Pb collisions at $\sqrt{𝑠_{NN}}$ = 5.02 TeV. The data reveal three key features supporting the collective nature of radial flow: long-range correlation in pseudorapidity, factorization in 𝑝 T , and centrality-independent shape in 𝑝 T . The comparison with a hydrodynamic model demonstrates the sensitivity of 𝑣 0 ⁡(𝑝 T ) to bulk viscosity, a crucial transport property of the QGP. These findings establish a new, powerful tool for probing collective dynamics and properties of the QGP.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2025

Measurement of directed flow in Au + Au collisions at $\sqrt{s{NN}}$ = 19.6 and 27 GeV with the STAR event plane detector

In heavy-ion collision experiments, the global collectivity of final-state particles can be quantified by anisotropic flow coefficients (𝑣 𝑛 ) . The first-order flow coefficient, also referred to as the directed flow (𝑣 1 ), describes the collective sideward motion of produced particles and nuclear fragments in heavy-ion collisions. It carries information on the very early stage of the collision, especially at large pseudorapidity (𝜂), where it is believed to be generated during the nuclear passage time. Directed flow therefore probes the onset of bulk collective dynamics during thermalization, providing valuable experimental guidance to models of the pre-equilibrium stage. In 2018, the Event Plane Detector (EPD) was installed in STAR and used for the Beam Energy Scan phase-II (BES-II) data taking. The combination of EPD (2.1 < |𝜂| < 5.1) and high-statistics BES-II data enables us to extend the 𝑣 1 measurement to the forward and backward 𝜂 regions. In this paper, we present the measurement of 𝑣 1 over a wide 𝜂 range in Au + Au collisions at $\sqrt{s_{NN}}$ = 19.6 and 27 GeV using the STAR EPD. The results of the analysis at $\sqrt{s_{NN}}$ = 19.6 GeV exhibit excellent consistency with the previous PHOBOS measurement, while elevating the precision of the overall measurement. The increased precision of the measurement also revealed finer structures in heavy-ion collisions, including a potential observation of the first-order event-plane decorrelation. Multiple physics models were compared to the experimental results. Only a transport model and a three-fluid hybrid model can reproduce a sizable 𝑣 1 at large 𝜂 as was observed experimentally. The model comparison also indicates 𝑣 1 at large 𝜂 might be sensitive to the QGP phase transition.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

NASA NTRS1995

Experimental study of the effects of Reynolds number on high angle of attack aerodynamic characteristics of forebodies during rotary motion

The National Aeronautics and Space Administration and the Defense Research Agency (United Kingdom) have ongoing experimental research programs in rotary-flow aerodynamics. A cooperative effort between the two agencies is currently underway to collect an extensive database for the development of high angle of attack computational methods to predict the effects of Reynolds number on the forebody flowfield at dynamic conditions, as well as to study the use of low Reynolds number data for the evaluation of high Reynolds number characteristics. Rotary balance experiments, including force and moment and surface pressure measurements, were conducted on circular and rectangular aftbodies with hemispherical and ogive noses at the Bedford and Farnborough wind tunnel facilities in the United Kingdom. The bodies were tested at 60 and 90 deg angle of attack for a wide range of Reynolds numbers in order to observe the effects of laminar, transitional, and turbulent flow separation on the forebody characteristics when rolling about the velocity vector.

Pauley, H.↗

NASA NTRS2002

NASA Langley Research Center Wake Vortex Research Supporting VAMS

NASA researchers have designed a system to predict aircraft wake turbulence on final approach, so airliners can be spaced more safely and efficiently. This technology, known as the Aircraft VOrtex Spacing System (AVOSS), demonstrates an integration of technologies that provides weather-dependent dynamic aircraft spacing for wake avoidance in a real-time relevant environment. AVOSS was successfully demonstrated at Dallas Fort-Worth Airport in July 2000. The demonstration represented the culmination of 6 years of field-testing, data collection, and development.

David Rutishauser↗

NASA NTRS2018

International Space Station Future Correlation Analysis Improvements

Ongoing modal analyses and model correlation are performed on different configurations of the International Space Station (ISS). These analyses utilize on-orbit dynamic measurements collected using four main ISS instrumentation systems: External Wireless Instrumentation System (EWIS), Internal Wireless Instrumentation System (IWIS), Space Acceleration Measurement System (SAMS), and Structural Dynamic Measurement System (SDMS). Remote Sensor Units (RSUs) are network relay stations that acquire flight data from sensors. Measured data is stored in the Remote Sensor Unit (RSU) until it receives a command to download data via RF to the Network Control Unit (NCU). Since each RSU has its own clock, it is necessary to synchronize measurements before analysis. Imprecise synchronization impacts analysis results. A study was performed to evaluate three different synchronization techniques: (i) measurements visually aligned to analytical time-response data using model comparison, (ii) Frequency Domain Decomposition (FDD), and (iii) lag from cross-correlation to align measurements. This paper presents the results of this study.

time synchronization↗

NASA NTRS2018

Blockchain Application Within a Multi-Sensor Satellite Architecture

With the thrust towards multi-sensor satellite architectures for earth and space exploration, such as constellations and swarms, new technologies are required to enable the transition to this future capability. One of the areas of interest is establishing secure, efficient and prioritized data and command communication pathways among ground and space-based sources for such systems. This paper presents early research results on the potential role, capabilities and value of blockchain usage within constellation and swarm satellite architectures. It demonstrates the use of blockchain's smart contract and distributed ledger capabilities for secure and prioritized multi-sensor satellite collaborative data exchanges, as well as the logging and tracking of command and control events. Adapting and utilizing this emerging technology will aid in addressing technology gaps expected from future constellation flight architectures, such as managing collective computational operations (correlation), dynamic and autonomous observation planning, time-critical events, and provenance tied to ground and space-based autonomous operations and control recordkeeping. In this scenario blockchain is applied in encrypted command transmittal to multiple, yet specific, entities enabling acknowledgement transmittals, performance scalability, and automatic event-based triggering.

Mital, Rohit↗

NASA NTRS2019

Progress Towards Modeling the Mars Science Laboratory PICA-NuSil Heatshield

The data collected by the Mars Science Laboratory (MSL) Entry, Descent and Landing Instrumentation, MEDLI, have become an established reference to assess the performance of engineering models of the Phenolic Impregnated Carbon Ablator (PICA) and to validate hypersonic computational fluid dynamics (CFD) tools for entry systems. MEDLI measurements are also extensively used as validation reference for current developments of high-fidelity material response models for PICA. So large has been the scientific output and impact of MEDLI that a follow-up instrumentation suite MEDLI2 is underway for the upcoming Mars 2020 mission.A feature neglected thus far in the modeling of the MSL heatshield, is the presence of a silicone-based room temperature vulcanizing coating designated NuSil CV-1144-0. NuSil was used to coat the entire MSL heatshield, including the MEDLI plugs, to mitigate the spread of phenolic dust from PICA, and limit contamination during clean room operations. NuSil CV-1144-0 is a space grade siloxane copolymer, designed as an oxygen protection barrier for extreme low temperature environment.Assessments conducted during MSL development demonstrated that the presence of NuSil had no adverse effect on the performance of PICA. However, evidence from ground testing of PICA-NuSil (PICA-N) models in the HyMETS arc-jet test facility suggests that the silicone changes the high temperature response of PICA. It is therefore critical to assess the importance of modeling the coating in ongoing code validation efforts.

Bessire, Brody K.↗

NASA NTRSDate not supplied

Using Coordinated, Multi-Agent Platforms for Dynamic Ocean Worlds Science

Planetary science missions have the opportunity to enhance science return through deployment of autonomous capabilities designed to dynamically respond to new information. Future outer solar system missions to ocean worlds in particular would benefit from this technology - intelligent science payloads (ISP) - because it would allow for a coordinated, near real-time response to ephemeral ‘events’ such as plumes, tectonism, surface implantation, volatile releases, thermal and magnetic anomalies, or radiation, as well as increasing the cadence and coverage of data collection. Prioritization and decision-making frameworks from ISP could be deployed at various scales - from analysis onboard a spacecraft with multiple instruments – to coordinated analyses among separate spacecraft in an e.g., distributed systems mission (DSM) composed of multiple SmallSats. Goddard’s Intelligent Science Payload team is developing an agile autonomous architecture for an icy ocean worlds DSM concept. Our goals are to coordinate data collection and onboard data analysis, and to make autonomous decisions for new data collection and analysis based on science priorities between multiple spacecraft with variable instrumentation and orbits. We use a range of data analysis tools to coordinate the DSM response, spanning from observations of data over a specified threshold to more computationally intensive machine learning algorithms (ML). ML algorithms here currently focus on determining the composition of an ocean world using mass spectrometry, and specifically methods for understanding ‘novelties’ and potential biosignatures. These algorithms could be used to quickly process and analyze onboard data that would be significantly delayed in downlink due to long communication delays for outer solar system missions in order to make dynamic science observations. Our ocean worlds case study ISP architecture is intended as an ‘agile’ and modular framework that could be used as a whole or as particular modules based on mission needs.

Distributed Systems↗

DOE OSTI2025

Topography, surface water distribution and subsurface structure in 2023 across an Arctic coastal tundra site near Utqiagvik, Alaska

Subsurface electrical resistivity tomography (ERT), active layer thickness measurements, photogrammetry, and topographic data were collected in September 2023 along a 475 m long, 20 m wide corridor that traverses various polygon types within the Barrow Environmental Observatory (BEO) on the Alaskan Arctic Coastal Plain, approximately 4 miles from the Beaufort Sea near Utqiaġvik, Alaska. These measurements were designed to assess decadal changes in surface water distribution, topography, and subsurface structure across this dynamic landscape. This archive contains the datasets acquired in 2023 and references to the datasets acquired previously at the same location. The ERT survey was conducted along the 475 m transect using 0.5 m electrode spacing and a roll-along acquisition strategy. Thaw layer thicknesses were measured with a tile probe along the same transect. Photogrammetry data were acquired using an unoccupied aerial vehicle (UAV) and were used to generate a digital elevation model and an RGB mosaic. A real-time kinematic (RTK) GPS was used to survey the ERT electrodes and the ground control points for the aerial imagery. The dataset contains 5 *.csv data files, 6 *.csv metadata files, and 6 *.tif files.The Next-Generation Ecosystem Experiments: Arctic (NGEE Arctic), was a research effort to reduce uncertainty in Earth System Models by developing a predictive understanding of carbon-rich Arctic ecosystems and feedbacks to climate. NGEE Arctic was supported by the Department of Energy's Office of Biological and Environmental Research. The NGEE Arctic project had two field research sites: 1) located within the Arctic polygonal tundra coastal region on the Barrow Environmental Observatory (BEO) and the North Slope near Utqiagvik (Barrow), Alaska and 2) multiple areas on the discontinuous permafrost region of the Seward Peninsula north of Nome, Alaska. Through observations, experiments, and synthesis with existing datasets, NGEE Arctic provided an enhanced knowledge base for multi-scale modeling and contributed to improved process representation at global pan-Arctic scales within the Department of Energy's Earth system Model (the Energy Exascale Earth System Model, or E3SM), and specifically within the E3SM Land Model component (ELM).

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

Molecular Dynamics Simulation of Complex Reactivity with the Rapid Approach for Proton Transport and Other Reactions (RAPTOR) Software Package

Simulating chemically reactive phenomena such as proton transport on nanosecond to microsecond and beyond time scales is a challenging task. Ab initio methods are unable to currently access these time scales routinely, and traditional molecular dynamics methods feature fixed bonding arrangements that cannot account for changes in the system’s bonding topology. The Multiscale Reactive Molecular Dynamics (MS-RMD) method, as implemented in the Rapid Approach for Proton Transport and Other Reactions (RAPTOR) software package for the LAMMPS molecular dynamics code, offers a method to routinely sample longer time scale reactive simulation data with statistical precision. RAPTOR may also be interfaced with enhanced sampling methods to drive simulations toward the analysis of reactive rare events, and a number of collective variables (CVs) have been developed to facilitate this. Key advances to this methodology, including GPU acceleration efforts and novel CVs to model water wire formation are reviewed, along with recent applications of the method which demonstrate its versatility and robustness.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗