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DOE OSTI2025

SMR Containment Cable and Electrical Penetration Assembly System

GAIN Project CRADA Number NFE-21-08839, entitled “SMR Containment Cable and EPA System” was initiated by the partnership of Oak Ridge National Laboratory (ORNL) and Engineered Solutions Group (ESG) to test an ESG-designed Electrical Penetration Assembly and Containment Cabling System Qualified for not only SMR technologies, but also Advanced Reactors design. An Electrical Penetration Assembly (EPA) is a component used to allow electrical power and signal conductors as well as optical fiber through the nuclear reactor’s containment structure while maintaining a pressure barrier. The EPA ensures the containment's integrity both during the normal operation and also accident conditions by providing a sealed passage for power and signals. This project was undertaken to fill the equipment gap of EPA and Cabling Systems that require much more severe environmental requirements than legacy plant applications present due to their smaller containment volumes that result in high energy densities compared to legacy designs. This high energy density results in severe accident environments and also more severe normal operating conditions.This document describes cost effective approaches to qualify a unique EPA for Small Modular Reactor (SMR) technologies as legacy LWR EPA technologies will likely have inherent material performance insufficiencies. The DBA profiles for SMRs (and some Advanced Reactor Technologies) are more severe than the legacy qualification requirements making the design of the qualification testing system challenging as the temperatures and pressures can approach the limits permitted by ASME Pressure Vessel Code, as well as accident temperatures exceeding the capability of polymeric gaskets and dielectrics. Small Modular Reactors are designed to have, as the name suggests, modularity which implies sized for factory fabrication and subsequent assembly at the power plant site. SMR containment is much smaller than a legacy Light Water Reactor containment. The containment walls are likely to be comprised of stainless steel. Qualifying Electrical Penetration Assemblies (EPAs) through these steel vessels are of interest in this work. Methods are presented here that discuss critical safety and cost effectiveness for these SMR EPA’s test systems.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2024

Non-linear relationships between daily temperature extremes and US agricultural yields uncovered by global gridded meteorological datasets

Global agricultural commodity markets are highly integrated among major producers. Prices are driven by aggregate supply rather than what happens in individual countries in isolation. Furthermore, estimating the effects of weather-induced shocks on production, trade patterns and prices hence requires a globally representative weather data set. Recently, two data sets that provide daily or hourly records, GMFD and ERA5-Land, became available. Starting with the US, a data rich region, we formally test whether these global data sets are as good as more fine-scaled country-specific data in explaining yields and whether they estimate similar response functions. While GMFD and ERA5-Land have lower predictive skill for US corn and soybeans yields than the fine-scaled PRISM data, they still correctly uncover the underlying non-linear temperature relationship. All specifications using daily temperature extremes under any of the weather data sets outperform models that use a quadratic in average temperature. Correctly capturing the effect of daily extremes has a larger effect than the choice of weather data. In a second step, focusing on Sub Saharan Africa, a data sparse region, we confirm that GMFD and ERA5-Land have superior predictive power to CRU, a global weather data set previously employed for modeling climate effects in the region.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2020

Real-Time Federated Cyber-Transmission-Distribution Testbed Architecture for the Resiliency Analysis

With the ongoing automation driven by the push toward the smart electric grid and the advancement in associated cyber infrastructure, the interaction between physical [electric transmission and distribution (T&D) systems], cyber (communication, automation, and control), and human (grid operators and decision-makers) is increasingly becoming more complex. This creates the requirement of analyzing the effect of the transmission system on the distribution system and vice versa with consideration of the additional complexity of the cyber infrastructure. Such an integrated testbed will also help with resiliency analysis, where resiliency refers to the ability of the system to continue serving energy to the critical loads even with limited extreme contingencies. Interaction of the physical power grid with the cyber layer can be effectively modeled using real-time (RT) simulator for developing and validating various operational and control algorithms. Testbeds using RT simulators with multiple capabilities have been developed at different institutions. Still, no single existing testbed can offer full scalability while simultaneously meeting high fidelity requirements for resiliency experimentation. Co-simulating federated testbed assets can provide a scalable experimentation platform that can be leveraged for verification and validation. In this article, an architecture is developed for federated cyber-physical testbed. A local federation with two real-time simulators is developed: real-time digital simulator (RTDS) and OPAL-RT have been interfaced using VILLAS framework for end-to-end testing. Also, a real-time linear predictor is developed and integrated here to address the communication latency impact on geographically allocated federated RT simulation. Finally, resiliency analysis tools are formulated and utilized for T&D systems. Finally as an illustrative use case, the resiliency of a T&D test system is simulated, and the results are analyzed. A 179-bus Western Electricity Coordinating Council (WECC) transmission system is developed using OPAL-RT/ HYPERSIM, and a modified IEEE 13 node feeder system is modeled in RTDS/RSCAD and interfaced for resiliency analysis.

42 ENGINEERING↗

DOE OSTI2020

An Intelligent Adaptable Monitoring Package. Final Report

The “Intelligent Adaptable Monitoring Package” project was a four-year effort that demonstrated the feasibility of integrated sensing packages at tidal and wave energy sites. Such integration is generally required by the breadth of sensors required to understand environmental effects at marine energy sites and the operational difficulty of deploying, maintaining, and recovering such sensors. Over the course of the project, the Adaptable Monitoring Package (AMP) was deployed in multiple settings, each corresponding to a project budget period: - Budget Period 1: Demonstration of cabled deployment at Pacific Northwest National Laboratory’s Marine Science Laboratory. The deployment highlighted AMP hardware endurance over a 4-month deployment in a tidally-dominated environment and laid the groundwork for machine learning algorithms to detect and classify targets present in active sonar data. - Budget Period 2: Demonstration of an autonomous deployment at PacWave South off the coast of Newport, Oregon. The deployment highlighted the stability of AMP hardware and software, with the autonomous package collecting data on a duty cycle over a 1.5-month deployment. - Budget Period 3: Demonstration of an autonomous deployment powered by a wave energy converter at the U.S. Navy’s Wave Energy Test Site. The deployment highlighted the potential of wave energy to power ocean observatories and led to the development of machine learning algorithms to detect and classify targets in optical camera data. In aggregate, this project’s greatest success was demonstrating the AMP’s flexibility in a range of deployment scenarios. Each budget period represented a “first of a kind” demonstration of integrated instrumentation – cabled AMP, autonomous AMP, wave-energy powered AMP – and each deployment helped to identify and set goals for the next. Further, despite the exploratory nature of these deployments, each one achieved high system up-time and proved that flexible integration of multiple sensors in a single package represents a viable strategy for marine energy environmental monitoring. The key lessons learned from the project are: - Without continuous power, either from a shore cable or in situ source, many of the benefits of integration are lost (If continuous power is not available, the ability to detect rare events is lost, as is the ability to minimize the risk of behavioral changes through adaptive sensing. However, even on a duty cycle, there is still value in being able to acquire synchronous data from multiple sensors.); and - Observations from a moving platform present substantially greater data processing challenges than those from stationary platforms. Finally, these deployments also demonstrate an important truth: successful integration alone does not guarantee that relevant data are collected. To grow the knowledge base about environmental interactions with marine energy converters, integrated systems, like the AMP, need to include the right sensor mix and connect the data pipelines to effective processing algorithms. These deployments establish a strong foundation for future collaborations with the environmental research community: not only to understand the environmental effects of marine energy, but also to improve our general ability to study life in the sea.

16 TIDAL AND WAVE POWER↗

DOE OSTI2026

Relief Zones Enhance the Durability of Ultrathin Membranes in Electrochemical Conversion Devices

Premature failures in electrochemical conversion systems often result when membrane electrode assemblies (MEAs) use ultrathin (≤15 μm-thick) polymer electrolyte membranes, susceptible to mechanical degradation from stress concentrations arising from device-level integration. Herein, relief zones were developed to mitigate mechanical degradation by alleviating excess and nonuniform compression across active areas. Relief zones, created through ablation of carbonaceous diffusion media, enable seamless adaptation across MEA dimensions without need for hardware modifications. Demonstrated using fuel cells as a case study, accelerated stress tests revealed a 6-fold lifetime improvement (∼1500 h) compared to conventional edge-protected MEAs, decoupling device-level engineering effects from material limitations.

accelerated stress test↗

DOE OSTI2025

Ion implantation of magnesium guests into type II silicon clathrate films: an alternate approach to doping a cage-like silicon allotrope

Type II silicon clathrates, with their unique cage-like structure, offer exciting potential for applications in thermoelectrics, photovoltaics, and quantum materials due to their tunable electronic and thermal properties. This study investigates the use of ion implantation to introduce targeted guest atoms, which act as dopants, into type II Si clathrate films. The focus is on Mg as a test case for implantation, a dopant previously unreported in type II Si clathrates. The effects of ion implantation on the metastable Si clathrate structure were examined through systematic investigation of implant parameters. Time-of-flight secondary ion mass spectrometry depth profiling confirmed the successful implantation of Mg, while X-ray diffraction and confocal Raman spectroscopy demonstrated minimal structural damage at lower fluences, with the clathrate framework retaining its integrity without converting to other phases. At the higher end of the fluence range implantation caused localized transitions from clathrate to amorphous silicon. Implant activation using rapid thermal annealing was examined with the clathrate structure stable up to 500 °C and being converted to diamond silicon above this temperature. Post-implantation and activation structural characterization showed evidence of damage reversal. Electron paramagnetic resonance studies provided indirect evidence of dopant incorporation. These findings establish a foundation for introducing alternative guests/dopants into the Si clathrate cages through ion implantation, advancing their tunability for next-generation quantum and optoelectronic devices.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Corrosion Protection and Dissimilar Material Joining for Next Generation Lightweight Vehicles

The Arconic Technology Center working with Honda R&D Americas, LLC and the Ohio State University evaluated the corrosion performance of several multi-material conditions and demonstrated the production worthiness of the Resistance Spot Riveting (RSR™) process. RSR is a new technology being developed by Howmet Fastening Systems (formerly Arconic, Inc.) that employs a fastener that is installed using conventional resistance spot welding equipment to produce multi-material joints. The goal of the 3-year project was to demonstrate the use of RSR to join aluminum to steel and aluminum to carbon fiber composites on a prototype scale. Deployment of this technology would help the automotive industry achieve an additional 10 to 20% weight reduction over high strength steels. These weight-savings to the body in white generally translates to 2.5-5.0% of overall vehicle curb weight. The resulting total weight-savings could provide a 1.5% to 3.0% total improvement in fuel efficiency for vehicles that incorporate RSR for multi-material joining. The RSR technology addresses several production barriers to achieving DOE’s fuel efficiency targets including eliminating the need of additional capital for new joining technologies and the flexibility to process conventional steel and multi-material structures with the same equipment. Additionally, the trend towards ultra-high strength steels limits the availability of conventional joining technologies that can effectively process these multi-material combinations. In order to accomplish these goals, the following program milestones were completed by the team: 1) Developed RSR process parameters, producing multi-material joints for mechanical testing and corrosion assessments. 2) Conducted corrosion evaluation of RSR and baseline joints assembled between automotive type aluminum alloys, steels, and carbon fiber using several corrosion mitigation strategies. 3) Developed a production ready feed system and integrate into a robotic resistance spot welding station to simulate automotive production conditions. 4) Produced demonstration assemblies for testing and evaluation.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Comparison of Hafnium Dioxide and Zirconium Dioxide Grown by Plasma-Enhanced Atomic Layer Deposition for the Application of Electronic Materials

We report the growth of nanoscale hafnium dioxide (HfO 2 ) and zirconium dioxide (ZrO 2 ) thin films using remote plasma-enhanced atomic layer deposition (PE-ALD), and the fabrication of complementary metal-oxide semiconductor (CMOS) integrated circuits using the HfO 2 and ZrO 2 thin films as the gate oxide. Tetrakis (dimethylamino) hafnium (Hf[N(CH 3 ) 2 ] 4 ) and tetrakis (dimethylamino) zirconium (IV) (Zr[N(CH 3 ) 2 ] 4 ) were used as the precursors, while O 2 gas was used as the reactive gas. The PE-ALD-grown HfO 2 and ZrO 2 thin films were analyzed using X-ray photoelectron spectroscopy (XPS), X-ray diffraction (XRD), and high-resolution transmission electron microscopy (HRTEM). The XPS measurements show that the ZrO 2 film has the atomic concentrations of 34% Zr, 2% C, and 64% O while the HfO 2 film has the atomic concentrations of 29% Hf, 11% C, and 60% O. The HRTEM and XRD measurements show both HfO 2 and ZrO 2 films have polycrystalline structures. n-channel and p-channel metal-oxide semiconductor field-effect transistors (nFETs and pFETs), CMOS inverters, and CMOS ring oscillators were fabricated to test the quality of the HfO 2 and ZrO 2 thin films as the gate oxide. Current-voltage (IV) curves, transfer characteristics, and oscillation waveforms were measured from the fabricated transistors, inverters, and oscillators, respectively. The experimental results measured from the HfO 2 and ZrO 2 thin films were compared.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2022

Neural network based fast prediction of β N limits in HL-2M

Artificial neural networks (NNs) are trained, based on the numerical database, to predict the no-wall and ideal-wall β N limits, due to onset of the n = 1 ( n is the toroidal mode number) ideal external kink instability, for the HL-2M tokamak. The database is constructed by toroidal computations utilizing both the equilibrium code CHEASE (Lütjens et al 1992 Comput. Phys. Commun. 69 287) and the stability code MARS-F (Liu et al 2000 Phys. Plasmas 7 3681). The stability results show that (1) the plasma elongation generally enhances both β N limits, for either positive or negative triangularity plasmas; (2) the effect is more pronounced for positive triangularity plasmas; (3) the computed no-wall β N limit linearly scales with the plasma internal inductance, with the proportionality coefficient ranging between 1 and 5 for HL-2M; (4) the no-wall limit substantially decreases with increasing pressure peaking factor. Furthermore, both the NN model and the convolutional neural network (CNN) model are trained and tested, producing consistent results. The trained NNs predict both the no-wall and ideal-wall limits with as high as 95% accuracy, compared to those directly computed by the stability code. Additional test cases, produced by the Tokamak Simulation Code (Jardin et al 1993 Nucl. Fusion 33 371), also show reasonable performance of the trained NNs, with the relative error being within 10%. The constructed database provides effective references for the future HL-2M operations. The trained NNs can be used as a real-time monitor for disruption prevention in the HL-2M experiments, or serve as part of the integrated modeling tools for ideal kink stability analysis.

Physics↗

DOE OSTI2023

Final Design and Analysis of the Superconducting Magnets for the Material Plasma Exposure Experiment

The Material Plasma Exposure eXperiment (MPEX), which has completed its final design, is a new linear plasma device to advance the understanding of plasma-material interactions through the generation and delivery of plasmas as they are expected in future fusion reactor divertors. MPEX will be a steady-state device to study high-fluence exposures of plasma-facing materials and components. The requirements for the magnetic field at the heating stages and the target make the application of superconducting coils necessary. The final designs for the superconducting magnets have been developed using three cryostat designs with warm bore diameters of 65 cm and 156 cm. The large bores are required to for other systems such as vacuum, water cooling, and RF power. There are 19 superconducting coils in MPEX that are contained in six cryostats. Although design, fabrication, and testing for the magnets as stand-alone units are straightforward, challenges will arise during the integration of the system. Various field profiles will be used during operation. The magnetic field where the electron cyclotron heating occurs needs to operate at both 1.25 and 2.50 T. Analyses that have been performed on the final design include designing the coils and determining operating currents to meet field requirements, forces between cryostats, the effects of coil and/or cryostat movement, and quench analysis. To ensure that the magnetic field requirements are met, a plan for monitoring the magnetic field at specified locations has been developed which includes the effect of coil and/or cryostat movement.

Burkhardt, Earle↗

DOE OSTI2020

Modeling of Grid-Forming and Grid-Following Inverters for Dynamic Simulation of Large-Scale Distribution Systems

Historically, distribution system planning studies mainly focused on steady state and quasi-steady state analysis, with limited attention paid to dynamic analysis. This paper develops three-phase, electromechanical models for both grid-forming and grid-following inverters, and integrates them into an open source, three-phase distribution network solver, thereby enabling dynamic simulation of large-scale, three-phase unbalanced distribution systems with high penetration of inverter-based DERs. The proposed inverter models are validated against electromagnetic simulation and field test data from the CERTS/AEP microgrid testbed, and simulated in an islanded 5252 node distribution system in the GridLAB-D simulation environment. Simulation verifies the effectiveness of the proposed inverter models for large-scale distribution system analysis. Finally, study results show that compared to traditional grid-following inverters, the high penetration of grid-forming inverters can improve the voltage and frequency stability of islanded distribution systems.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2024

Proposal for a proton-bunch compression experiment at IOTA in the strong space-charge regime

The longitudinal compression of intense proton bunches with strong space-charge force is an essential component of a proton-based muon source for a muon collider. This paper discusses a proton-bunch compression experiment at the Integrable Optics Test Accelerator (IOTA) storage ring at Fermilab to explore optimal radio frequency (RF) cavity and lattice configurations. IOTA is a compact fixed-energy storage ring that can circulate a 2.5-MeV proton beam with varying beam parameters and lattice configurations. The study will aim to demonstrate a bunch-compression factor of at least 2 in the IOTA ring while examining the impact of intense space-charge effects on the compression process.

43 PARTICLE ACCELERATORS↗

DOE OSTI2024

Proposal for a Proton-Bunch Compression Experiment at IOTA in the Strong Space-Charge Regime

43 PARTICLE ACCELERATORS↗

DOE OSTI2022

Thermal-hydraulic and Fuel Performance Scoping Studies of a Flowing Water Capsule in TREAT

The restart of the Transient Reactor Test (TREAT) facility has provided a much needed capability for integral transient testing of nuclear fuel. This testing is necessary to qualify new fuel concepts such as those developed under the Accident Tolerant Fuel (ATF) program, increasing the burnup limit of light water reactor (LWR) fuels, or a variety of other programs under the Advanced Fuels Campaign (AFC). The ATF campaign has been the main driver behind the development and implementation of a variety of capsules for TREAT experiments. The Separate-Effect Test Holder (SETH) was a dry capsule that enabled testing of ATF concepts under reactivity-initiated accident (RIA) heating conditions. Following SETH, the Static Environment Rodlet Transient Test Apparatus (SERTTA) was developed to enable RIA testing in a static water environment. In efforts to support the need for future Loss-of-Coolant Accident (LOCA) tests, the Transient Water Irradiation System for TREAT (TWIST) capsule has been developed that allows for water to drain from around the fuel rod and lower the pressure to simulate LOCA conditions. All these capsules that have been developed for LWR fuel testing all lack the capability for forced convective cooling which in some applications may limit their ability to test under prototypic conditions. A design and modeling effort has been started to modify the TWIST capsule by adding a flow tube and impeller that can create flowing coolant conditions for the fuel rod. RELAP5-3D and BISON models are being used to study the differences between RIA, LOCA, Anticipated Operational Occurrences (AOO), LWR power cycling, and other transient scenarios under flowing conditions capable in the flowing capsule and the current stagnant water capsules (SERTTA and TWIST). The scoping study will provide guidance on the needed capabilities for the flowing capsule and the limitations of the currently developed capsule for LWR testing in TREAT.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2024

Developing IEEE Std 2800-Compliant Algorithms for Transmission-Connected Inverter-Based Resources

This study addresses the compliance of Inverter-based Resources (IBRs) with IEEE Standard 2800, a leading standard that defines interconnection and interoperability requirements for IBRs integrated into transmission systems. Focusing on abnormal grid scenarios, the research evaluates the specific demands on IBRs, proposing a controller development framework for abnormal grid conditions. This framework caters to maintaining ride-through operation in line with IEEE Std 2800, alongside managing currents during voltage ride-through scenarios. The effectiveness of this proposed controller framework is rigorously validated through case studies, employing a MATLAB/Simulink model of an IBR to test its performance under diverse grid fault conditions, ensuring the IBRs' alignment with standard requirements and their robust performance in enhancing grid reliability.

grid↗

DOE OSTI2024

Quarterly Research Performance Progress Report (Q8)

As part of Task 1, we have started by testing our modeling capabilities by reproducing isothermal DFIT simulations presented in the literature. Once satisfied with the results we have started by targeting the modeling of the DFITs at conducted at well 58-32. We have a identified a specific test (cycle 4 in zone 2) as the most interesting to be model with GEOS hydraulic fracturing module. Thus, we have first produced results with an isothermal model and adjusted model parameters to get a satisfying match with field pressure data. The, we have added thermal effects and compared the modeling results with and without thermal effects to estimate how thermal effects may influence test interpretation. Models seem to suggest that, for small volumes of fluid, thermal effects are moderate. In Task 2, we have adapted GEOS phase-field formulation to be able to simulate near-wellbore hydraulic fracture nucleation and propagation. We have devised a novel formulation that, compared to other existing ones, incorporates rock strengths. We have submitted a journal publication about our work. We are currently employing this phase-field formulation to model the experiments taking place at U Pitt and help us understand the effect of various parameters. In Task 3, we have built a model of the region surround well 16A and have started modeling stage 3 stimulation because of its simpler planar geometry. After calibrating simulation parameters using known analytical solutions, we have simulated the stage 3 stimulation using our isothermal hydraulic fracturing module, varying the permeability field, the stress conditions including different physics to get a better understanding of the numerical challenges and of the effects of varying these parameters on the simulation results. In Task 4 laboratory experimentation, a set of specialized drilling and injection tools has been customized and constructed to accommodate an inclined well with an orientation of up to 30 degrees relative to material anisotropy or principal stress axes. These inclined samples have also undergone thermal stress and hydraulic fracturing at a temperature of 190 degrees Celsius. Furthermore, both vertical and deviated sampling testing setups enable an extended analysis of post-peak pressure behaviors, facilitating post-test pressure analyses such as the G-function, step rate, and fracture reopening measurements. Thus, the key components of in-situ stress estimation can be extracted and validated through our experiment, providing a solid foundation for validating existing in-situ stress estimation theories or proposing new ones. Simultaneously, we are integrating computer vision techniques with traditional experimental fracture observation methods such as multi-overcore/slicing and water-penetration fracture observation. This combination will prove beneficial in populating the hydraulic fracture patterns database, generated under challenging EGS conditions. This approach aims to deepen our understanding of the complexities in EGS reservoirs and pave the way for future data-driven investigations. Additionally, PITT has also equipped the ELE International compression machine, which is now prepared for conducting indirect tensile and fracture toughness tests. These tests will aid in characterizing how rock fabrics influence the resulting fracture patterns. Additionally, we have completed the required personnel training and gained access to Scanning Electron Microscopy (SEM) and Energy Dispersive Spectroscopy (EDS) for conducting more detailed characterization and analysis of rock fabrics, as well as the examination of thermal and hydraulically induced fracture patterns. Thus, the PITT team has effectively demonstrated the capabilities of our experimental apparatuses in exploring the thermal effects, well deviation angles, material anisotropy, and operational choices (such as circulation rate, injection fluid viscosity, and injection rate) and their impact on pressure responses and fracture trajectories under the Utah FORGE conditions.

15 GEOTHERMAL ENERGY↗

DOE OSTI2022

Effective Mechanisms for Improving Seed Oil Production in Pennycress (Thlaspi arvense L.) Highlighted by Integration of Comparative Metabolomics and Transcriptomics

Pennycress is a potentially lucrative biofuel crop due to its high content of long-chain unsaturated fatty acids, and because it uses non-conventional pathways to achieve efficient oil production. However, metabolic engineering is required to improve pennycress oilseed content and make it an economically viable source of aviation fuel. Research is warranted to determine if further upregulation of these non-conventional pathways could improve oil production within the species even more, which would indicate these processes serve as promising metabolic engineering targets and could provide the improvement necessary for economic feasibility of this crop. To test this hypothesis, we performed a comparative biomass, metabolomic, and transcriptomic analyses between a high oil accession (HO) and low oil accession (LO) of pennycress to assess potential factors required to optimize oil content. An evident reduction in glycolysis intermediates, improved oxidative pentose phosphate pathway activity, malate accumulation in the tricarboxylic acid cycle, and an anaplerotic pathway upregulation were noted in the HO genotype. Additionally, higher levels of threonine aldolase transcripts imply a pyruvate bypass mechanism for acetyl-CoA production. Nucleotide sugar and ascorbate accumulation also were evident in HO, suggesting differential fate of associated carbon between the two genotypes. An altered transcriptome related to lipid droplet (LD) biosynthesis and stability suggests a contribution to a more tightly-packed LD arrangement in HO cotyledons. In addition to the importance of central carbon metabolism augmentation, alternative routes of carbon entry into fatty acid synthesis and modification, as well as transcriptionally modified changes in LD regulation, are key aspects of metabolism and storage associated with economically favorable phenotypes of the species.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2024

Surfactant-Specific AI-Driven Molecular Design: Integrating Generative Models, Predictive Modeling, and Reinforcement Learning for Tailored Surfactant Synthesis

Molecular design is a critical aspect of various scientific and industrial fields, where the properties of molecules hold significant importance. In this study, a 3-fold methodology design is presented that leverages the power of generative artificial intelligence (AI), predictive modeling, and reinforcement learning to create tailored molecules with desired properties. This model synergistically combines deep learning techniques with Self-Referencing Embedded Strings (SELFIES) molecular representation to build a generative model that generates valid molecules and a graphical neural network model that accurately forecasts molecular properties. The Variational Autoencoder (VAE) coupled with reinforcement learning helps refine molecule generation based on targeted attributes. Data from an experimental study involving surfactants were used to test the framework. A validation of the structural integrity of the molecules generated was conducted, and Tanimoto similarities were used to quantify the similarity and diversity between the original and generated molecular structures. Also, saliency maps for the generated surfactants were produced to identify the features explaining the property values. Lastly, molecular dynamics simulations were used to validate the stability of the generated molecules. The results showed that the proposed framework can effectively produce valid molecules within the set property threshold value.

36 MATERIALS SCIENCE↗