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NASA NTRS2015

Bridging the Technology Readiness "Valley of Death" Utilizing Nanosats

Incorporating new technology is a hallmark of space missions. Missions demand ever-improving tools and techniques to allow them to meet the mission science requirements. In Earth Science, these technologies are normally expressed in new instrument capabilities that can enable new measurement concepts, extended capabilities of existing measurement techniques, or totally new detection capabilities, and also, information systems technologies that can enhance data analysis or enable new data analyses to advance modeling and prediction capabilities. Incorporating new technologies has never been easy. There is a large development step beyond demonstration in a laboratory or on an airborne platform to the eventual space environment that is sometimes referred to as the "technology valley of death." Studies have shown that non-validated technology is a primary cause of NASA and DoD mission delays and cost overruns. With the demise of the New Millennium Program within NASA, opportunities for demonstrating technologies in space have been rare. Many technologies are suitable for a flight project after only ground testing. However, some require validation in a relevant or a space flight environment, which cannot be fully tested on the ground or in airborne systems. NASA's Earth Science Technology Program has initiated a nimble program to provide a fairly rapid turn-around of space validated technologies, and thereby reducing future mission risk in incorporating new technologies. The program, called In-Space Validation of Earth Science Technology (InVEST), now has five tasks in development. Each are 3U CubeSats and they are targeted for launch opportunities in the 2016 time period. Prior to formalizing an InVEST program, the technology program office was asked to demonstrate how the program would work and what sort of technologies could benefit from space validation. Three projects were developed and launched, and have demonstrated the technologies that they set out to validate. This paper will provide a brief status of the pre-InVEST CubeSats, and discuss the development and status of the InVEST program. Figure

Earth Science↗

DOE OSTI2020

Tight-Binding-Based Method for Simulations of Complex Materials with Accompanying Database

The NRL-Tight-Binding (NRL-TB) method has been applied successfully to many monatomic, binary, and a few ternary systems. The method consists of a fit to Density Functional Theory (DFT) results and has transferability beyond the fitted DFT database including performing tight-binding molecular dynamics simulations. We are working on a new website with a detailed guide of how to use the method in performing the fit to DFT results (Fitting Code) and obtaining non-orthogonal TB parameters expressed in a polynomial form as environment-dependent Slater-Koster parameters (on-site terms), and neighbor distance-dependent Hamiltonian and Overlap terms. These parameters are then used in a Static Code to verify or make predictions for large systems often beyond the computational capabilities of standard DFT codes. Our starting point was a website developed at NRL some years ago which NRL no longer supports. We have now been augmenting that website with new examples of expanding the original capabilities of the method such as incorporating in the codes f-electron states. Our website (esd.cos.gmu.edu/tb) contains two separate branches: One named NRL-TB with the full documentation of the method including source codes and examples. The other branch, named ESD-dB, is a library of electronic structure calculations for all the monatomic elements (a subset of the elements also found in a recent book by the author of this proposal. See reference 22) and an approximately 700 hundred compounds in specific crystal structures. We discuss below the progress made so far in improving and expanding the capabilities of our TB method and the plans for further extensions of our approach.

36 MATERIALS SCIENCE↗

NASA NTRS2002

Up-regulation of phosphoinositide metabolism in tobacco cells constitutively expressing the human type I inositol polyphosphate 5-phosphatase

To evaluate the impact of suppressing inositol 1,4,5-trisphosphate (InsP(3)) in plants, tobacco (Nicotiana tabacum) cells were transformed with the human type I inositol polyphosphate 5-phosphatase (InsP 5-ptase), an enzyme which specifically hydrolyzes InsP(3). The transgenic cell lines showed a 12- to 25-fold increase in InsP 5-ptase activity in vitro and a 60% to 80% reduction in basal InsP(3) compared with wild-type cells. Stimulation with Mas-7, a synthetic analog of the wasp venom peptide mastoparan, resulted in an approximately 2-fold increase in InsP(3) in both wild-type and transgenic cells. However, even with stimulation, InsP(3) levels in the transgenic cells did not reach wild-type basal values, suggesting that InsP(3) signaling is compromised. Analysis of whole-cell lipids indicated that phosphatidylinositol 4,5-bisphosphate (PtdInsP(2)), the lipid precursor of InsP(3), was greatly reduced in the transgenic cells. In vitro assays of enzymes involved in PtdInsP(2) metabolism showed that the activity of the PtdInsP(2)-hydrolyzing enzyme phospholipase C was not significantly altered in the transgenic cells. In contrast, the activity of the plasma membrane PtdInsP 5 kinase was increased by approximately 3-fold in the transgenic cells. In vivo labeling studies revealed a greater incorporation of (32)P into PtdInsP(2) in the transgenic cells compared with the wild type, indicating that the rate of PtdInsP(2) synthesis was increased. These studies show that the constitutive expression of the human type I InsP 5-ptase in tobacco cells leads to an up-regulation of the phosphoinositide pathway and highlight the importance of PtdInsP(2) synthesis as a regulatory step in this system.

NASA Discipline Cell Biology↗

NASA NTRS2018

Neutrophil to Lymphocyte Ratio: A Prognostic Indicator for Astronaut Health

Short-term and long-term spaceflight missions can cause immune system dysfunction in astronauts. Recent studies indicate elevated white blood cells (WBC) and polymorphonuclear neutrophils (PMN) in astronaut blood, along with unchanged or reduced lymphocyte counts, and reduced T cell function, during short-(days) and long-(months) term spaceflight. A high PMN to lymphocyte ratio (NLR) can acts as a strong predictor of poor prognosis in cancer, and as a biomarker for subclinical inflammation in humans and chronic stress in mouse models, however, the NLR has not yet been identified as a predictor of astronaut health during spaceflight. For this, complete blood cell count data collected from astronauts and rodents that have flown for short- and long-term missions on board the International Space Station (ISS) was repurposed to determine the NLR pre-, in-, and post-flight. The results displayed that the NLR progressively increased during spaceflight in both human and mice, while a spike in the NLR was observed at post-flight landing, suggesting stress-induced factors may be involved. In addition, the ground-based chronic microgravity analog, hindlimb unloading in mice, indicated an increased NLR, along with induced myeloperoxidase expression, as measured by quantitative (q)PCR. The mechanism for increased NLR was further assessed in vitro using the NASA-developed rotating wall vessel (RWV) cell culture suspension system with human WBCs. The results indicated that simulated microgravity led to increased mature PMN counts, NLR profiles, and production of reactive oxygen species (ROS). Collectively, these studies show that an increased NLR is observed in spaceflight missions, and in chronic microgravity-analog simulation in mice, and that this effect may be potentiated by the oxidative stress response in blood cells under microgravity conditions. Furthermore, these results suggest that a disrupted NLR profile in spaceflight may further disrupt immune homeostasis, potentially causing chronic immune-mediated inflammatory diseases. Thus, we propose that the health status of astronauts during short- and long-term space missions can be monitored by their NLR profile, in addition to utilizing this measurement as a tool for interventions and countermeasure development to restore homeostatic immunity.

biomarker↗

NASA NTRS2005

Hemichordates and the origin of chordates

Hemichordates, the phylum of bilateral animals most closely related to chordates, could reveal the evolutionary origins of chordate traits such as the nerve cord, notochord, gill slits and tail. The anteroposterior maps of gene expression domains for 38 genes of chordate neural patterning are highly similar for hemichordates and chordates, even though hemichordates have a diffuse nerve-net. About 40% of the domains are not present in protostome maps. We propose that this map, the gill slits and the tail date to the deuterostome ancestor. The map of dorsoventral expression domains, centered on a Bmp-Chordin axis, differs between the two groups; hemichordates resemble protostomes more than they do chordates. The dorsoventral axis might have undergone extensive modification in the chordate line, including centralization of the nervous system, segregation of epidermis, derivation of the notochord, and an inversion of organization.

Review, Tutorial↗

DOE OSTI2025

Theory of tunneling between two-dimensional electron layers driven by spin pumping: Adiabatic regime and beyond

Tunneling spectroscopy between parallel two-dimensional (2D) electronic systems provides a powerful method to probe the underlying electronic properties by measuring tunneling conductance. Here, in this work, we present a theoretical framework for spin transport in 2D-to-2D tunneling systems, driven by spin pumping. This theory applies to a vertical heterostructure where two layers of metallic 2D electron systems are separated by an insulating barrier, with one layer exchange coupled to a magnetic layer driven at resonance. Utilizing a nonperturbative Floquet-Keldysh formalism, we derive general expressions for the tunneling spin and charge currents across a broad range of driving frequencies, extending beyond the traditional adiabatic pumping regime. At low frequencies, we obtain analytical results that recover the known behaviors in the adiabatic regime. However, at higher frequencies, our numerical findings reveal significant deviations in the dependence of spin and charge currents on both frequency and precession angle. This work offers fresh insights into the role of magnetization dynamics in tunneling transport, opening up new avenues for exploring nonadiabatic spin pumping phenomena.

Green's function methods↗

NASA NTRS2011

Automatic Facial Expression Recognition and Operator Functional State

The prevalence of human error in safety-critical occupations remains a major challenge to mission success despite increasing automation in control processes. Although various methods have been proposed to prevent incidences of human error, none of these have been developed to employ the detection and regulation of Operator Functional State (OFS), or the optimal condition of the operator while performing a task, in work environments due to drawbacks such as obtrusiveness and impracticality. A video-based system with the ability to infer an individual's emotional state from facial feature patterning mitigates some of the problems associated with other methods of detecting OFS, like obtrusiveness and impracticality in integration with the mission environment. This paper explores the utility of facial expression recognition as a technology for inferring OFS by first expounding on the intricacies of OFS and the scientific background behind emotion and its relationship with an individual's state. Then, descriptions of the feedback loop and the emotion protocols proposed for the facial recognition program are explained. A basic version of the facial expression recognition program uses Haar classifiers and OpenCV libraries to automatically locate key facial landmarks during a live video stream. Various methods of creating facial expression recognition software are reviewed to guide future extensions of the program. The paper concludes with an examination of the steps necessary in the research of emotion and recommendations for the creation of an automatic facial expression recognition program for use in real-time, safety-critical missions.

Blanson, Nina↗

NASA NTRS2012

Automatic Facial Expression Recognition and Operator Functional State

Blanson, Nina↗

DOE OSTI2023

Ectomycorrhizal symbiosis prepares its host locally and systemically for abiotic cue signaling

Tree growth and survival are dependent on their ability to perceive signals, integrate them, and trigger timely and fitted molecular and growth responses. While ectomycorrhizal symbiosis is a predominant tree-microbe interaction in forest ecosystems, little is known about how and to what extent it helps trees cope with environmental changes. We hypothesized that the presence of Laccaria bicolor influences abiotic cue perception by Populus trichocarpa and the ensuing signaling cascade. We submitted ectomycorrhizal or non-ectomycorrhizal P. trichocarpa cuttings to short-term cessation of watering or ozone fumigation to focus on signaling networks before the onset of any physiological damage. Poplar gene expression, metabolite levels, and hormone levels were measured in several organs (roots, leaves, mycorrhizas) and integrated into networks. We discriminated the signal responses modified or maintained by ectomycorrhization. Ectomycorrhizas buffered hormonal changes in response to short-term environmental variations systemically prepared the root system for further fungal colonization and alleviated part of the root abscisic acid (ABA) signaling. Furthermore, the presence of ectomycorrhizas in the roots also modified the leaf multi-omics landscape and ozone responses, most likely through rewiring of the molecular drivers of photosynthesis and the calcium signaling pathway. In conclusion, P. trichocarpa-L. bicolor symbiosis results in a systemic remodeling of the host's signaling networks in response to abiotic changes. In addition, ectomycorrhizal, hormonal, metabolic, and transcriptomic blueprints are maintained in response to abiotic cues, suggesting that ectomycorrhizas are less responsive than non-mycorrhizal roots to abiotic challenges.

60 APPLIED LIFE SCIENCES↗

NASA NTRS1999

Examining Mars with SPICE

The International Mars Conference highlights the wealth of scientific data now and soon to be acquired from an international armada of Mars-bound robotic spacecraft. Underlying the planning and interpretation of these scientific observations around and upon Mars are ancillary data and associated software needed to deal with trajectories or locations, instrument pointing, timing and Mars cartographic models. The NASA planetary community has adopted the SPICE system of ancillary data standards and allied tools to fill the need for consistent, reliable access to these basic data and a near limitless range of derived parameters. After substantial rapid growth in its formative years, the SPICE system continues to evolve today to meet new needs and improve ease of use. Adaptations to handle landers and rovers were prototyped on the Mars pathfinder mission and will next be used on Mars '01-'05. Incorporation of new methods to readily handle non-inertial reference frames has vastly extended the capability and simplified many computations. A translation of the SPICE Toolkit software suite to the C language has just been announced. To further support cartographic calculations associated with Mars exploration the SPICE developers at JPL have recently been asked by NASA to work with cartographers to develop standards and allied software for storing and accessing control net and shape model data sets; these will be highly integrated with existing SPICE components. NASA specifically supports the widest possible utilization of SPICE capabilities throughout the international space science community. With NASA backing the Russian Space Agency and Russian Academy of Science adopted the SPICE standards for the Mars 96 mission. The SPICE ephemeris component will shortly become the international standard for agencies using the Deep Space Network. U.S. and European scientists hope that ESA will employ SPICE standards on the Mars Express mission. SPICE is an open set of standards, and all related specifications and software are freely distributed around the world. This poster describes the current state of SPICE system development, with special emphasis on current and planned support for Mars exploration missions.

Acton, Charles H.↗

NASA NTRS2019

Standards and Best Practices - Two NASA Examples

Formal international standards as well as promotion of community or recommended practices have their place in ensuring "FAIRness" of data. Data management in NASA's Earth Observation System Data and Information System (EOSDIS) has benefited from both of these avenues to a significant extent. The purpose of this paper is to present one example of each of these, which promote (re)usability. The first is an ISO standard for specifying preservation content from Earth observation missions. The work on this started in 2011, informally within the Earth Science Information Partners (ESIP) in the US, while the European Space Agency (ESA) was leading an effort on Long-Term Data Preservation (LTDP). Resulting from the ESIP discussions was NASA's Preservation Content Specification, which was applied in 2012 as a requirement for NASA's new missions. ESA's Preserved Data Set Content (PDSC) document was codified into a document adopted by the Committee on Earth Observation Satellites (CEOS). It was recognized that it would be useful to combine PCS and PDSC into an ISO standard to ensure consistency in data preservation on a broader international scale. This standard, numbered ISO 19165-2 has been under development since mid-2017. The second is an example of developing recommendations for "best practices" within more limited (still fairly broad) communities. A Data Product Developers' Guide (DPDG) is currently being developed by one of NASA's Earth Science Data System Working Groups (ESDSWGs). It is for use by developers of products to be derived from Earth observation data to improve product (re)usability. One of the challenges in developing the guide is the fact that there are already many applicable standards and guides. The relevant information needs to be selected and expressed in a succinct manner, with appropriate pointers to references. The DPDG aims to compile the most applicable parts of earlier guides into a single document outlining the typical development process for Earth Science data products. Standards and best practices formally endorsed by the Earth Science Data and Information System (ESDIS) Standards Office (ESO), outputs from ESDSWGs (e.g., Dataset Interoperability Working Group, and Data Quality Working Group), and recommendations from Distributed Active Archive Centers and data producers are emphasized.

Ramapriyan, Hampapuram↗

NASA NTRS2006

Isotope Effects in Collisional VT Relaxation of Molecular Hydrogen

A simple exponential-potential model of molecular collisions leads to a two-parameter analytic expression for rates of collisionally induced vibrational-translation (VT) energy exchange that has been shown to be accurate over variations of orders of magnitude as a function of temperature in a variety of systems. This includes excellent agreement with reported experimental and theoretical results for the fundamental self-relaxation rate of molecular hydrogen H2(v = 1) + H2 yields H2(v = 0) + H2. The analytic rate successfully follows the five-orders-of-magnitude change in experimental values for the temperature range 50-2000 K. This approach is now applied to isotope effects in the vibrational relaxation rates of excited HD and D2 in collision with H2: HD(v = 1)+H2 yields HD(v = 0)+H2 and D2(v = 1)+H2 yields D2(v = 0)+H2. The simplicity of the analytic expression for the thermal rate lends itself to convenient application in modeling the evolving vibrational populations of molecular hydrogen in shocked astrophysical environments.

Bieniek, R. J.↗

NASA NTRS1994

Generic trending and analysis system

The Generic Trending and Analysis System (GTAS) is a generic spacecraft performance monitoring tool developed by NASA Code 511 and Loral Aerosys. It is designed to facilitate quick anomaly resolution and trend analysis. Traditionally, the job of off-line analysis has been performed using hardware and software systems developed for real-time spacecraft contacts; then, the systems were supplemented with a collection of tools developed by Flight Operations Team (FOT) members. Since the number of upcoming missions is increasing, NASA can no longer afford to operate in this manner. GTAS improves control center productivity and effectiveness because it provides a generic solution across multiple missions. Thus, GTAS eliminates the need for each individual mission to develop duplicate capabilities. It also allows for more sophisticated tools to be developed because it draws resources from several projects. In addition, the GTAS software system incorporates commercial off-the-shelf tools software (COTS) packages and reuses components of other NASA-developed systems wherever possible. GTAS has incorporated lessons learned from previous missions by involving the users early in the development process. GTAS users took a proactive role in requirements analysis, design, development, and testing. Because of user involvement, several special tools were designed and are now being developed. GTAS users expressed considerable interest in facilitating data collection for long term trending and analysis. As a result, GTAS provides easy access to large volumes of processed telemetry data directly in the control center. The GTAS archival and retrieval capabilities are supported by the integration of optical disk technology and a COTS relational database management system.

Keehan, Lori↗

NASA NTRS1978

An adaptive learning control system for aircraft

A learning control system and its utilization as a flight control system for F-8 Digital Fly-By-Wire (DFBW) research aircraft is studied. The system has the ability to adjust a gain schedule to account for changing plant characteristics and to improve its performance and the plant's performance in the course of its own operation. Three subsystems are detailed: (1) the information acquisition subsystem which identifies the plant's parameters at a given operating condition; (2) the learning algorithm subsystem which relates the identified parameters to predetermined analytical expressions describing the behavior of the parameters over a range of operating conditions; and (3) the memory and control process subsystem which consists of the collection of updated coefficients (memory) and the derived control laws. Simulation experiments indicate that the learning control system is effective in compensating for parameter variations caused by changes in flight conditions.

Mekel, R.↗

NASA NTRS2008

NASA Tech Briefs, October 2008

Topics covered include: Control Architecture for Robotic Agent Command and Sensing; Algorithm for Wavefront Sensing Using an Extended Scene; CO2 Sensors Based on Nanocrystalline SnO2 Doped with CuO; Improved Airborne System for Sensing Wildfires; VHF Wide-Band, Dual-Polarization Microstrip-Patch Antenna; Onboard Data Processor for Change-Detection Radar Imaging; Using LDPC Code Constraints to Aid Recovery of Symbol Timing; System for Measuring Flexing of a Large Spaceborne Structure; Integrated Formation Optical Communication and Estimation System; Making Superconducting Welds between Superconducting Wires; Method for Thermal Spraying of Coatings Using Resonant-Pulsed Combustion; Coating Reduces Ice Adhesion; Hybrid Multifoil Aerogel Thermal Insulation; SHINE Virtual Machine Model for In-flight Updates of Critical Mission Software; Mars Image Collection Mosaic Builder; Providing Internet Access to High-Resolution Mars Images; Providing Internet Access to High-Resolution Lunar Images; Expressions Module for the Satellite Orbit Analysis Program Virtual Satellite; Small-Body Extensions for the Satellite Orbit Analysis Program (SOAP); Scripting Module for the Satellite Orbit Analysis Program (SOAP); XML-Based SHINE Knowledge Base Interchange Language; Core Technical Capability Laboratory Management System; MRO SOW Daily Script; Tool for Inspecting Alignment of Twinaxial Connectors; An ATP System for Deep-Space Optical Communication; Polar Traverse Rover Instrument; Expert System Control of Plant Growth in an Enclosed Space; Detecting Phycocyanin-Pigmented Microbes in Reflected Light; DMAC and NMP as Electrolyte Additives for Li-Ion Cells; Mass Spectrometer Containing Multiple Fixed Collectors; Waveguide Harmonic Generator for the SIM; Whispering Gallery Mode Resonator with Orthogonally Reconfigurable Filter Function; Stable Calibration of Raman Lidar Water-Vapor Measurements; Bimaterial Thermal Compensators for WGM Resonators; Root Source Analysis/ValuStream[Trade Mark] - A Methodology for Identifying and Managing Risks; Ensemble: an Architecture for Mission-Operations Software; Object Recognition Using Feature-and Color-Based Methods; On-Orbit Multi-Field Wavefront Control with a Kalman Filter; and The Interplanetary Overlay Networking Protocol Accelerator.

Source record↗

DOE OSTI2025

DS-TIDE: Harnessing Dynamical Systems for Efficient Time-Independent Differential Equation Solving

Time-Independent Differential Equations (TIDEs) are central to modeling equilibrium behavior across a wide range of scientific and engineering domains, from electrostatics to porous media flow. Conventional numerical solvers offer reliable solutions but incur significant computational costs due to fine-grained discretization and iterative procedures. Machine learning-based approaches address this by replacing iterative solving processes with one-time inference; however, their sophisticated models require extensive training resources that often exceed those of traditional solvers. Consequently, designing a TIDE solver that achieves high accuracy, broad applicability, and exceptional computational efficiency remains a fundamental challenge. In this paper, we propose DS-TIDE, a novel hardware solver that is inspired by, and subsequently leverages, the intrinsic connection between Dynamical Systems (DS) and Differential Equations (DEs) to efficiently and accurately solve TIDEs. DS-TIDE employs a CMOS-compatible DS-based processor, whose physical states evolve under carefully designed DE-driven dynamics and naturally converge to equilibrium -- the solution of the target TIDE -- within ~1µs on a ~1-watt DS-TIDE processor. To enhance expressivity, DS-TIDE incorporates Heterogeneous Dynamics with Temporal Layering (HDTL), which solves TIDEs through a three-stage DS evolution -- conditioning, solving, and decoding -- each governed by specialized dynamics. The entire evolution process is analogous to an infinitely deep neural network temporally unrolled, offering the system the capability of representing complex equations. Furthermore, DS-TIDE is equipped with an on-device DS-DE Auto-Alignment mechanism that dynamically adapts intrinsic hardware dynamics within milliseconds, effectively aligning the system’s dynamics to diverse target DEs. Experimental results across TIDEs from a wide range of scientific and engineering domains demonstrate that DS-TIDE achieves ~10^3× speedup, ~10^5× energy savings, and competitive or superior accuracy compared to state-of-the-art numerical and ML-based solvers.

Liu, Chuan↗

DOE OSTI2023

Microelectrode Arrays Measure Blocking of Voltage-Gated Calcium Ion Channels on Supported Lipid Bilayers Derived from Primary Neurons

Drug studies targeting neuronal ion channels are crucial to understand neuronal function and develop therapies for neurological diseases. The traditional method to study neuronal ion-channel activities heavily relies on the whole-cell patch clamp as the industry standard. However, this technique is both technically challenging and labour-intensive, while involving the complexity of keeping cells alive with low throughput. Therefore, the shortcomings are limiting the efficiency of ion-channel-related neuroscience research and drug testing. Here, this work reports a new system of integrating neuron membranes with organic microelectrode arrays (OMEAs) for ion-channel-related drug studies. This work demonstrates that the supported lipid bilayers (SLBs) derived from both neuron-like (neuroblastoma) cells and primary neurons are integrated with OMEAs for the first time. The increased expression of voltage-gated calcium (CaV) ion channels on differentiated SH-SY5Y SLBs compared to non-differentiated ones is sensed electrically. Also, dose-response of the CaV ion-channel blocking effect on primary cortical neuronal SLBs from rats is monitored. The dose range causing ion channel blocking is comparable to literature. This system overcomes the major challenges from traditional methods (e.g., patch clamp) and showcases an easy-to-test, rapid, ultra-sensitive, cell-free, and high-throughput platform to monitor dose-dependent ion-channel blocking effects on native neuronal membranes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Similarity Metric for Data Optimization and Efficient Training of Reactive Machine Learning Force Fields for Hydrocarbon Radiolysis

Radiolysis is a common approach to sterilize polymers, chemically modify them for upcycling, and accelerate their decomposition for recycling purposes. Reactive molecular dynamics (MD) simulations provide a powerful tool to generate atomic-level trajectories of the reactive processes and quantify radiolytic chemical degradation pathways. For this, machine learning (ML) surrogate models for reactive force fields with quantum mechanical accuracy are now widely used, which require ML training data sets that can provide information on atomic environments for target chemical systems. However, radiolysis chemistry can be highly complex and diverse, which poses significant challenges for generating training data to parametrize ML models. In this regard, we developed a method for optimizing the training data set using a cosine similarity metric to help guide training set selection for radiolysis of polyethylene, a model hydrocarbon polymer, as well as to enhance the transferability of our reactive ML force field (MLFF) to a variety of molecular and polymeric systems. Our approach performs atom-by-atom comparisons between local atomic environments to pinpoint important data points associated with rare and localized events, such as radiolysis damage within structures. We apply this approach to train the Chebyshev Interaction Model for Efficient Simulation (ChIMES) MLFF model, which expresses the atomic interaction potentials in terms of linear combinations of many-body Chebyshev polynomials. We first show that our method can reduce our training set size by ∼70% while improving overall accuracy compared to more standard MD model fitting approaches. We then validate our optimum model against diverse hydrocarbon simulation data, including simple alkanes and systems with unsaturated carbon bonds, over a wide range of thermodynamic conditions. Finally, we use our ChIMES model to perform MD simulations of radiolytic damage with large-scale systems that help avoid system size effects. Overall, our approach yields an MD force field that retains most of the accuracy of the underlying quantum method while yielding many orders of improvement in computational efficiency. In conclusion, our efforts will have impact on future hydrocarbon polymer radiolysis studies, where the chemical details of the polymer–radiation interactions can have a strong effect on the resulting products observed in experiments.

Hydrocarbons↗