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DOE OSTI2024

A high-throughput workflow to analyze sequence-conformation relationships and explore hydrophobic patterning in disordered peptoids

Understanding how a macromolecule’s primary sequence governs its conformational landscape is crucial for elucidating its function, yet these design principles are still emerging for macromolecules with intrinsic disorder. Herein, we introduce a high-throughput workflow that implements a practical colorimetric conformational assay, introduces a semi-automated sequencing protocol using matrix-assisted laser desorption/ionization and tandem mass spectrometry (MALDI-MS/MS), and develops a generalizable sequence-structure algorithm. Using a model system of 20mer peptidomimetics containing polar glycine and hydrophobic N-butylglycine residues, we identified nine classifications of conformational disorder and isolated 122 unique sequences across varied compositions and conformations. Conformational distributions of three compositionally identical library sequences were corroborated through atomistic simulations and ion mobility spectrometry coupled with liquid chromatography. A data-driven strategy was developed using existing sequence variables and data-derived “motifs” to inform a machine-learning algorithm toward conformation prediction. Here, this multifaceted approach enhances our understanding of sequence-conformation relationships and offers a powerful tool for accelerating the discovery of materials with conformational control.

data-driven analysis↗

NASA NTRS2007

World Wind 3D Earth Viewing

World Wind allows users to zoom from satellite altitude down to any place on Earth, leveraging high-resolution LandSat imagery and SRTM (Shuttle Radar Topography Mission) elevation data to experience Earth in visually rich 3D. In addition to Earth, World Wind can also visualize other planets, and there are already comprehensive data sets for Mars and the Earth's moon, which are as easily accessible as those of Earth. There have been more than 20 million downloads to date, and the software is being used heavily by the Department of Defense due to the code s ability to be extended and the evolution of the code courtesy of NASA and the user community. Primary features include the dynamic access to public domain imagery and its ease of use. All one needs to control World Wind is a two-button mouse. Additional guides and features can be accessed through a simplified menu. A JAVA version will be available soon. Navigation is automated with single clicks of a mouse, or by typing in any location to automatically zoom in to see it. The World Wind install package contains the necessary requirements such as the .NET runtime and managed DirectX library. World Wind can display combinations of data from a variety of sources, including Blue Marble, LandSat 7, SRTM, NASA Scientific Visualization Studio, GLOBE, and much more. A thorough list of features, the user manual, a key chart, and screen shots are available at http://worldwind.arc.nasa.gov.

Hogan, Patrick↗

DOE OSTI2024

THM: the MOOSE thermal hydraulics module

The MOOSE Thermal Hydraulics Module (THM) is designed to facilitate the development of thermal hydraulic system models. It provides the capability to assemble networks of coupled components such as pipes, junctions, valves, turbomachinery, and heat exchangers. Its library of components supports a single-phase, compressible flow model based on a variable-area formulation of the Euler equations of gas dynamics and discretized using a finite volume scheme. THM offers a flexible system for specifying closures such as friction factors or heat transfer coefficients, allowing the user to choose from built-in correlations or define their own in the input file. A control logic system can be used to control input parameters, necessary for implementing transient scenarios and mirroring real control systems in thermal hydraulic systems. THM can be coupled with other MOOSE-based applications for multiphysics calculations. This talk will give an introduction to the capabilities of THM and provide some examples of its usage and validation.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2025

MOOSE Thermal-Hydraulics Module - MOOSE workshop

The MOOSE Thermal Hydraulics Module (THM) is designed to facilitate the development of thermal hydraulic system models. It provides the capability to assemble networks of coupled components such as pipes, junctions, valves, turbomachinery, and heat exchangers. Its library of components supports a single-phase, compressible flow model based on a variable-area formulation of the Euler equations of gas dynamics and discretized using a finite volume scheme. THM offers a flexible system for specifying closures such as friction factors or heat transfer coefficients, allowing the user to choose from built-in correlations or define their own in the input file. A control logic system can be used to control input parameters, necessary for implementing transient scenarios and mirroring real control systems in thermal hydraulic systems. THM can be coupled with other MOOSE-based applications for multiphysics calculations. This training will give an introduction to the capabilities of THM and provide some examples of its usage and validation.

97 - MATHEMATICS AND COMPUTING↗

NASA NTRS2013

NASA Tech Briefs, July 2013

Dielectrophoresis-Based Particle Sensor Using Nanoelectrode Arrays; Multi-Dimensional Damage Detection for Surfaces and Structures; ULTRA: Underwater Localization for Transit and Reconnaissance Autonomy; Autonomous Cryogenic Leak Detector for Improving Launch Site Operations; Submillimeter Planetary Atmospheric Chemistry Exploration Sounder; Method for Reduction of Silver Biocide Plating on Metal Surfaces; Silicon Micromachined Microlens Array for THz Antennas; Forward-Looking IED Detector Ground Penetrating Radar; Fully Printed, Flexible, Phased Array Antenna for Lunar Surface Communication, Battery Charge Equalizer with Transformer Array; An Efficient, Highly Flexible Multi-Channel Digital Downconverter Architecture; Dimmable Electronic Ballast for a Gas Discharge Lamp; Conductive Carbon Nanotube Inks for Use with Desktop Inkjet Printing Technology; Enhanced Schapery Theory Software Development for Modeling Failure of Fiber-Reinforced Laminates; High-Performance, Low-Temperature-Operating, Long-Lifetime Aerospace Lubricants; Carbon Nanotube Microarrays Grown on Nanoflake Substrates; Differential Muon Tomography to Continuously Monitor Changes in the Composition of Subsurface Fluids; Microgravity Drill and Anchor System; 20 Granular Media-Based Tunable Passive Vibration Suppressor; 21 Miga Aero Actuator and 2D Machined Mechanical Binary Latch; Micro-XRF for In Situ Geological Exploration of Other Planets; Hydrogen-Enhanced Lunar Oxygen Extraction and Storage Using Only Solar Power; Uplift of Ionospheric Oxygen Ions During Extreme Magnetic Storms; Miniaturized, High-Speed, Modulated X-Ray Source; Hollow-Fiber Spacesuit Water Membrane Evaporator 25 High-Power Single-Mode 2.65-micrometers InGaAsSb/AlInGaAsSb Diode Lasers; Optical Device for Converting a Laser Beam Into Two Co-aligned but Oppositely Directed Beams; A Hybrid Fiber/Solid-State Regenerative Amplifier with Tunable Pulse Widths for Satellite Laser Ranging; X-Ray Diffractive Optics; SynGenics Optimization System (SynOptSys); 29 CFD Script for Rapid TPS Damage Assessment; radEq Add-On Module for CFD Solver Loci-CHEM; Science Opportunity Analyzer (SOA) Version 8; 30 Autonomous Byte Stream Randomizer; Distributed Engine Control Empirical/Analytical Verification Tools; Dynamic Server-Based KML Code Generator Method for Level-of-Detail Traversal of Geospatial Data; Automated Planning of Science Products Based on Nadir Overflights and Alerts for Onboard and Ground Processing; Linked Autonomous Interplanetary Satellite Orbit Navigation; Risk-Constrained Dynamic Programming for Optimal Mars Entry, Descent, and Landing; Scheduling Operations for Massive Heterogeneous Clusters; Deepak Condenser Model (DeCoM); Flight Software Math Library; Recirculating 1-K-Pot for Pulse-Tube Cryostats; 35 Method for Processing Lunar Regolith Using Microwaves; Wells for In Situ Extraction of Volatiles from Regolith (WIEVR); and Estimating the Backup Reaction Wheel Orientation Using Reaction Wheel Spin Rates Flight Telemetry from a Spacecraft.

Source record↗

NASA NTRS1990

Software For Numerically Controlled Machining

APT (Automatically Programmable Tools) system represents an adaptation, with enhancements, of public-domain version of APT IV/SSX8 to DEC VAX-11/780 computer for use by Engineering Services Division of NASA Goddard Space Flight Center. Enhancements include super pocket feature, which allows concave polygon pockets. Recent modifications include expansion of sizes of arrays and buffers to accommodate larger part programs, insertion of user-friendly error messages, and correction of programming errors that affect POCKET command and some of sculptured-surface commands (notably SSURF and SCURV). Consists of four components: translator, execution complex, subroutine library, and CL editor. Written in FORTRAN 77.

Premo, D. A.↗

DOE OSTI2024

Verification of RESRAD-OFFSITE Code (V.4)

This report documents the verification of RESRAD-OFFSITE Version 4.0 and describes, where necessary, the verification of the following: • The data comprising the standard dose and risk coefficient libraries in the RESRAD database files Master_dcf_ICRP07.mdb and Master_dcf_2k.mdb. • The extraction and transfer of the data from the selected database file to the computational code by the RESRAD-OFFSITE 4.0 interface, ResOWin.exe. • The different processes that are modeled by the main computational code in RESRAD OFFSITE 4.0, ResOMain.exe. • The data displayed in the graphical and text reports. Many verifications were performed as part of the quality assurance quality control program associated with the development and release of RESRAD-OFFSITE 4.0, namely: • developer testing, • internal independent testing, and • release testing. Some were also performed in response to questions from users regarding the performance of the code. The main text of the report focuses on summarizing a subset of those tests, both independent and developer tests that verified the computations performed by the code. The verifications included in this report served as the basis for the development of the release tests of the computational executables and provided the quantitative results to be compared with the code output. The input and output interfaces and the data transfers between the various executables of the code were tested while performing the verification testing. They were tested intentionally during release testing. This report also provides some basic information to help in understanding the activities that were verified. The report: • outlines the components of RESRAD-OFFSITE 4.0 and the interconnections between these components, • outlines the processes modeled by the computational code, • provides summary figures and tables to offer confirmation of the verification of the computational components of the code, • reproduces the verifiers’ reports, if available, in individual appendices, • refers to the previous verification report (Yu et al. 2011) for more details about some of the verifications, and • reproduces the test cases and the testers’ reports from the release testing in individual appendices, when possible.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS1994

Numerical analysis and modeling of atmospheric phenomena

For the past 22 years Grant NGR 22-009-727 has been supporting research in the Center for Meteorology and Physical Oceanography (and its predecessors) in a wide variety of diagnostic and modeling studies of atmospheric and ocean phenomena. Professor Jule Charney was the initial Principal Investigator. Professor Peter Stone joined him as co-Principal Investigator in 1975 and became the sole Principal Investigator in 1981. During its lifetime the Grant has supported in whole or in part 11 Master's theses, 14 Ph.D. theses, and 45 papers published in refereed scientific journals. All of these theses and papers (with bibliographic references) are listed below. All but one of the theses were used to fulfill the requirements for MIT (Massachusetts Institute of Technology) degrees and are available from the MIT libraries. The one exception is F. Chen's Ph.D. thesis which was for a Harvard degree and is available from the Harvard libraries. In addition to the work described in the citations listed below, the Grant has supported Research Assistant Amy Solomon during the past two years to carry out a study of how baroclinic adjustment is affected by vertical resolution, vertical temperature structure, and dissipation. Ms. Solomon plans to use this project for her Ph.D. thesis. Support for this project will continue under NASA Grant NAG 5-2490, 'The Factors Controlling Poleward Heat Transport in Climate Models.'

Stone, Peter H.↗

NASA NTRS1986

Line plotting program using DI-3000/Grafmaker routines

A line plotting program has been developed using the DI-3000 graphics libraries and incorporates Grafmaker subroutines. The program allows multiple lines on a frame and multiple frames per run. Options such as automatic scaling, linear or single-cycle log graphs, and plot text such as titles, legends and axis labels are incorporated in the program. Greek and other fonts can be used in the plot text as well as upper and lower case text. Plot inputs are specified through a control file. The program also allows display of multiple independent data sets on a single graph.

Poppen, William A., Jr.↗

DOE OSTI2025

Understanding plasma turbulence through exact coherent structures

Plasma turbulence is a key challenge in understanding transport phenomena in magnetically confined plasmas. This work presents a generalized framework to analyze plasma turbulence that utilizes periodic orbit theory. In periodic orbit theory, doubly periodic solutions (coherent structures) of the governing equation(s) serve as building blocks of the considered turbulent dynamics. To illustrate the concept and method, the particularly simple Kuramoto–Sivashinsky (referred to here as LMRT for the original authors: LaQuey, Mahajan, Rutherford, and Tang) trapped-ion mode toy model is used. By applying numerical optimization techniques to the LMRT equation, we extract coherent spacetime patterns that represent the library of allowable fundamental structures of the equation. These structures provide a framework to systematically describe turbulence as a composition of recurrent solutions, revealing an underlying order within chaotic plasma motion. Although illustrated here using the simplified LMRT model for clarity, this framework provides a general strategy that can be extended to more complex and realistic models of plasma turbulence, including gyrokinetic systems. This offers a new method for predicting and potentially controlling transport processes in fusion plasmas by providing a bridge between nonlinear dynamical systems theory and plasma physics in the form of a generalized framework with which to analyze and understand spatially extended nonlinear partial differential equations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2024

In Vitro Evolution and Computational Approaches to Predict, Prevent and Control Future Pandemics

The natural tendency of virus to mutate and the under-sampling of the environment makes it difficult to become aware of the emergence of new viral strains with pandemic potential. Being able to predict what mutations make a virus more infective might allow to spot such strains with minimal sampling and potentially allow to predict/prevent the next pandemic. The team attempted to mimic natural viral mutations and recombination through computational and experimental methods producing a variety of mutants of a SARS-COV-2 protein (receptor binding domain, RBD, of spike protein) responsible for viral entry in mammalian cells. The library of mutants was then interrogated for ability and lack-there-of to interact with the host cell receptor ushering viral entry, Angiotensin-converting enzyme 2 (ACE2). The negative and positive data set is intended to “teach the rules” of virus-host receptor interaction. Additionally, the positive clones were used to screen a set of antibody mutants designed to widen the breadth of viral mutants recognition, to demonstrate that this kind of libraries could also be a tool to produce antibody therapeutics impervious to viral mutation, even before a pandemic strain is discovered.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS2010

Joint Composable Object Model and LVC Methodology

Within the Department of Defense, multiple architectures are created to serve and fulfill one or several specific service or mission related LVC training goals. Multiple Object Models exist across and within those architectures and it is there that those disparate object models are a major source of interoperability problems when developing and constructing the training scenarios. The two most commonly used architectures are; HLA and TENA, with DIS and CTIA following close behind in terms of the number of users. Although these multiple architectures can share and exchange data the underlying meta-models for runtime data exchange are quite different, requiring gateways/translators to bridge between the different object model representations; while the Department of Defense's use of gateways are generally effective in performing these functions, as the LVC environment increases so too does the cost and complexity of these gateways. Coupled with the wide range of different object models across the various user communities we increase the propensity for run time errors, increased programmer stop gap measures during coordinated exercises, or failure of the system as a whole due to unknown or unforeseen incompatibilities. The Joint Composable Object Model (JCOM) project was established under an M&S Steering Committee (MSSC)-sponsored effort with oversight and control placed under the Joint Forces Command J7 Advanced Concepts Program Directorate. The purpose of this paper is to address the initial and the current progress that has been made in the following areas; the Conceptual Model Development Format, the Common Object Model, the Architecture Neutral Data Exchange Model (ANDEM), and the association methodology to allow the re-use of multiple architecture object models and the development of the prototype persistent reusable library.

Rheinsmith, Richard↗

NASA NTRSDate not supplied

Safe and Precise Landing Integrated Capabilities Evolution (SPLICE)

NASA needs for entry, descent, and landing call for improved Precision Landing and Hazard Avoidance (PL&HA) technologies. SPLICE continues to develop, mature, demonstrate, and infuse these technologies as a portfolio. SPLICE will achieve TRL 5 on a hazard detection lidar mapping sensor and TRL 6 on two key flight software libraries for advanced guidance and hazard detection. A High-Performance Space Computing surrogate multiprocessor (ARM A53) integrates sensors and FSW. This portfolio of technologies may be infused separately or fully integrated.

Guidance Navigation and Control↗

NASA NTRS2007

Anti-Collision Function Design and Performances of the CNES Formation Flying Experiment on the PRISMA Mission

Within the framework of a partnership agreement, EADS ASTRIUM has worked since June 2006 for the CNES formation flying experiment on the PRISMA mission. EADS ASTRIUM is responsible for the anti-collision function. This responsibility covers the design and the development of the function as a Matlab/Simulink library, as well as its functional validation and performance assessment. PRISMA is a technology in-orbit testbed mission from the Swedish National Space Board, mainly devoted to formation flying demonstration. PRISMA is made of two micro-satellites that will be launched in 2009 on a quasi-circular SSO at about 700 km of altitude. The CNES FFIORD experiment embedded on PRISMA aims at flight validating an FFRF sensor designed for formation control, and assessing its performances, in preparation to future formation flying missions such as Simbol X; FFIORD aims as well at validating various typical autonomous rendezvous and formation guidance and control algorithms. This paper presents the principles of the collision avoidance function developed by EADS ASTRIUM for FFIORD; three kinds of maneuvers were implemented and are presented in this paper with their performances.

Cayeux, P.↗

NASA NTRS2016

Generalized Fluid System Simulation Program, Version 6.0

The Generalized Fluid System Simulation Program (GFSSP) is a general purpose computer program for analyzing steady state and time-dependent flow rates, pressures, temperatures, and concentrations in a complex flow network. The program is capable of modeling real fluids with phase changes, compressibility, mixture thermodynamics, conjugate heat transfer between solid and fluid, fluid transients, pumps, compressors, and external body forces such as gravity and centrifugal. The thermofluid system to be analyzed is discretized into nodes, branches, and conductors. The scalar properties such as pressure, temperature, and concentrations are calculated at nodes. Mass flow rates and heat transfer rates are computed in branches and conductors. The graphical user interface allows users to build their models using the 'point, drag, and click' method; the users can also run their models and post-process the results in the same environment. Two thermodynamic property programs (GASP/WASP and GASPAK) provide required thermodynamic and thermophysical properties for 36 fluids: helium, methane, neon, nitrogen, carbon monoxide, oxygen, argon, carbon dioxide, fluorine, hydrogen, parahydrogen, water, kerosene (RP-1), isobutene, butane, deuterium, ethane, ethylene, hydrogen sulfide, krypton, propane, xenon, R-11, R-12, R-22, R-32, R-123, R-124, R-125, R-134A, R-152A, nitrogen trifluoride, ammonia, hydrogen peroxide, and air. The program also provides the options of using any incompressible fluid with constant density and viscosity or ideal gas. The users can also supply property tables for fluids that are not in the library. Twenty-four different resistance/source options are provided for modeling momentum sources or sinks in the branches. These options include pipe flow, flow through a restriction, noncircular duct, pipe flow with entrance and/or exit losses, thin sharp orifice, thick orifice, square edge reduction, square edge expansion, rotating annular duct, rotating radial duct, labyrinth seal, parallel plates, common fittings and valves, pump characteristics, pump power, valve with a given loss coefficient, Joule-Thompson device, control valve, heat exchanger core, parallel tube, and compressible orifice. The program has the provision of including additional resistance options through User Subroutines. GFSSP employs a finite volume formulation of mass, momentum, and energy conservation equations in conjunction with the thermodynamic equations of state for real fluids as well as energy conservation equations for the solid. The system of equations describing the fluid network is solved by a hybrid numerical method that is a combination of the Newton-Raphson and successive substitution methods. The application and verification of the code has been demonstrated through 30 example problems.

Majumdar, A. K.↗

NASA NTRSDate not supplied

Benefits of using Electronic Data Sheets (EDS) with coreFlight Systems (cFS) - A Project Example

Recently there has been interest in the incorporation of core Flight Systems (cFS) with Spacecraft Onboard Interface Services (SOIS) Electronic Data Sheets (EDS) in the spaceflight software community. The Regenerative Fuel Cell project at the Glenn Research Center is using cFS architecture with EDS support for its monitoring and control software. The presentation will outline the benefits to using cFS with EDS support: First, EDS establishes a single source of truth for the definitions of data structures used throughout an entire mission that may otherwise be programmed in different languages and designed with different processor architectures. Not only does this help with inter-application communication via the software bus, but it also greatly simplifies communication between systems. An EDS Application Programming Interface (API) library allows the conversion of EDS data structures to and from native data structures. Second, bindings for other programming languages (e.g. Lua, Python, JSON) have been written to allow the creation and manipulation of EDS data objects within those languages. The RFC project uses Lua scripts to automatically generate binary configuration files at build time to be loaded into our cFS programs. We also use Python bindings in a graphical user interface (GUI) to allow an operator to send commands and view telemetry messages sent from cFS instances. Finally, using Lua scripts we can set up specific simulation scenarios to perform automatic functional testing. During the development of the RFC software, the software team put together a generic python GUI called “cFS-EDS-GroundStation” that provides a basic interface to an instance of cFS with EDS support. The GUI includes a basic telecommand and telemetry system that reads directly from the generated EDS databases. In the telecommand system, dropdown menus are populated with all user commands that are defined in EDS. In the telemetry system, telemetry messages are automatically decoded, written to the screen, and saved to a binary file. Additional Python scripts have been written to convert the binary data files into a comma separated value (CSV) format for further processing. We will demonstrate the basic use of the cFS-EDS-GroundStation software including adding additional commands and telemetry payload values in EDS and see them appear automatically in the cFS-EDS-Groundstation software. About the RFC project: The Regenerative Fuel Cell project is tasked with developing and demonstrating a power system consisting of a fuel cell and electrolyzer to provide power during a lunar day/night cycle. During the night, the fuel cell takes Hydrogen and Oxygen gasses and converts them into electricity, water, and heat. During the day, the electrolyzer takes input power (e.g. from a photovoltaic array) and converts water back into Hydrogen and Oxygen gasses.

Mathew Mccaskey↗

NASA NTRS1998

MSFC Optical Metrology: A National Resource

A national need exists for Large Diameter Optical Metrology Services. These services include the manufacture, testing, and assurance of precision and control necessary to assure the success of large optical projects. "Best Practices" are often relied on for manufacture and quality controls while optical projects are increasingly more demanding and complex. Marshall Space Flight Center (MSFC) has acquired unique optical measurement, testing and metrology capabilities through active participation in a wide variety of NASA optical programs. An overview of existing optical facilities and metrology capabilities is given with emphasis on use by other optical projects. Cost avoidance and project success is stressed through use of existing MSFC facilities and capabilities for measurement and metrology controls. Current issues in large diameter optical metrology are briefly reviewed. The need for a consistent and long duration Large Diameter Optical Metrology Service Group is presented with emphasis on the establishment of a National Large Diameter Optical Standards Laboratory. Proposals are made to develop MSFC optical standards and metrology capabilities as the primary national standards resource, providing access to MSFC Optical Core Competencies for manufacturers and researchers. Plans are presented for the development of a national lending library of precision optical standards with emphasis on cost avoidance while improving measurement assurance.

Burdine, Robert↗

DOE OSTI2024

Spin-Controllable Dynamics in Defect-Engineered Carbon Nanotubes as Single Photon Emitters: Data-Driven Modeling and Computations

Quantum technologies, such as quantum computing and sensing, require efficient single-photon emission (SPE) sources that operate at room temperature in telecom wavelengths. While several materials can serve as SPE sources, no single platform meets all the criteria for efficiency, ambient operation, and scalability. Single-walled carbon nanotubes (SWCNTs) with covalently attached molecules offer a promising solution. Their SPE can be easily tuned via modifications of the SWCNT's diameter, chirality, and bonded molecules, enabling emission across near-IR to telecom wavelengths at ambient conditions. However, to fully realize the potential of SWCNTs and unlock their quantum capabilities, a deeper understanding of how structural defects from molecular adducts affect their emission and competing photoexcited processes is essential. To address this gap in our knowledge, this project combined quantum chemistry calculations with data-driven methods of cheminformatics (QSAR) and machine learning (ML). The developed computational approaches have provided several design strategies for covalent functionalization of SWCNTs to improve their optical response. The collaboration with Los Alamos National Lab (LANL) enabled direct comparison of computational and experimental data, facilitating method validation. This partnership was enhanced through access to LANL's Center for Integrated Nanotechnologies (CINT) utilizing User Facility Program and summer internships, which provided three NDSU graduate students with hands-on experience at LANL. The outcomes of this project included (1) Advancing the current stage of computational methods in accurate modeling of non-adiabatic spin-dependent photoexcited dynamics and its applicability to nanosystems consisting of thousands of atoms, realized as open-access codes linked to existing DFT-based software; (2) Establishing the relationship between the structure of adducts and SWCNTs and intrinsic excitonic and spin properties of defect states for guiding novel synthetic strategies and experimental probes of chemically functionalized SWCNTs as near-IR emitting materials; (3) Generating virtual libraries of hypothetical functionalized SWCNTs for virtual screening of their chemical structures and optical properties, leveraging new functionalities of SWCNTs; (4) Offering a unique experience for NDSU graduate students that prepared them for future scientific careers related to materials modeling and big data processing. These results were summarized in 12 published journal papers and 3 recently submitted papers. One of a key finding is that the position of defect sites on the SWCNT surface primarily drives the emission redshift (up to 100 meV), while the polarity of the defect-inducing molecules has a much smaller effect (~10 meV). However, the electron-donating or withdrawing properties of a molecule influence selecting reactivity of defect sites. These insights important for optimizing synthetic protocols for desired emissions in SWCNTs. We also revealed that the interaction between two defects at various positions on the SWCNT enhances the redshift and optical activity of states, favoring strong near-IR emission. This suggests that manipulations in defect concentrations is a promising strategy for controlling efficient emission. Mostly important, the defect position was found controllable by the spin states of photoexcited intermediates: Excited aromatic molecules form ortho defects with SWCNTs at their singlet states in the presence of oxygen, while oxygen-free conditions favor para defects via the triplet-state mechanism. Additionally, a heat-activated [2+2] cycloaddition reaction facilitates divalent defect formation with fewer bonding positions that narrows emission bands. These groundbreaking findings have been experimentally validated and significantly advance our understanding of defect chemistry in SWCNTs. Using a novel encoding technique and 3D-MoRSE descriptors, we developed highly accurate ML/QSAR models to predict both the 3D structure and optical properties of SWCNTs with chemical defects. This model enabled the creation of a virtual library of 125,556 structures, providing new insights into the relationship between SWCNT-defect structure and emission.

77 NANOSCIENCE AND NANOTECHNOLOGY↗