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At least 217 records · Page 12

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DOE OSTI2020

On Simulating the Formation of Structured, Crystalline Systems via Non-classical Pathways

Observations in crystal growth and assembly from recent in situ methods suggest alternative, non-classical crystallization pathways play an important role in the determination of the micro- and meso- structures in crystalline systems. These processes display parallels that cross-cut multiple disciplines investigating crystallization across four orders of magnitude in size scales and widely differing environments, hinting that alternative crystal growth pathways may be a fundamental scheme in natural crystal formation. Using a system of short-range attractive microbeads, we demonstrate that the addition of a small concentration of sub-species incommensurate with the lattice spacing of the dominant species results in a stark change in crystal size and morphology. These changes are attributed to the presence of fleeting, amorphous-like configurations of beads that ultimately change the melting and growth dynamics in preferred directions. From these real-time observations, we hypothesize the amorphous mineral precursors present in biological mineralized tissues undergo similar non-classical crystallization processes resulting in the complex structures found in biomineralization.

36 MATERIALS SCIENCE↗

NASA NTRS1994

Modeling ozone episodes in the Baltimore-Washington region

Surface ozone (O3) concentrations in excess of the National Ambient Air Quality Standard (NAAQS) continue to occur in metropolitan areas in the United States despite efforts to control emissions of O3 precursors. Future O3 control strategies will be based on results from modeling efforts that have just begun in many areas. Two initial questions that arise are model sensitivity to domain-specific conditions and the selection of episodes for model evaluation and control strategy development. For the Baltimore-Washington region (B-W), the presence of the Chesapeake Bay introduces a number of issues relevant to model sensitivity. In this paper, the specific questions of the determination of model volume (mixing height) for the Urban Airshed Model (UAM) is discussed and various alternative methods compared. For the latter question, several analytic approaches, Cluster Analysis and classification and Regression Tree (CART) analysis are undertaken to determine meteorological conditions associated with severe O3 events in the B-W domain.

Ryan, William F.↗

NASA NTRS2004

Analysis of Electrical Characteristics of Thin Film Photovoltaic Cells

Solar energy is the most abundant form of energy in many terrestrial and extraterrestrial environments. Often in extraterrestrial environments sunlight is the only readily available form of energy. Thus the ability to efficiently harness solar energy is one of the ultimate goals in the design of space power systems. The essential component that converts solar energy into electrical energy in a solar energy based power system is the photovoltaic cell. Traditionally, photovoltaic cells are based on a single crystal silicon absorber. While silicon is a well understood technology and yields high efficiency, there are inherent disadvantages to using single crystal materials. The requirements of weight, large planar surfaces, and high manufacturing costs make large silicon cells prohibitively expensive for use in certain applications. Because of silicon s disadvantages, there is considerable ongoing research into alternative photovoltaic technologies. In particular, thin film photovoltaic technologies exhibit a promising future in space power systems. While they are less mature than silicon, the better radiation hardness, reduced weight, ease of manufacturing, low material cost, and the ability to use virtually any exposed surface as a substrate makes thin film technologies very attractive for space applications. The research group lead by Dr. Hepp has spent several years researching copper indium disulfide as an absorber material for use in thin film photovoltaic cells. While the group has succeeded in developing a single source precursor for CuInS2 as well as a unique method of aerosol assisted chemical vapor deposition, the resulting cells have not achieved adequate efficiencies. While efficiencies of 11 % have been demonstrated with CuInS2 based cells, the cells produced by this group have shown efficiencies of approximately 1 %. Thus, current research efforts are turning towards the analysis of the individual layers of these cells, as well as the junctions between them, to determine the cause of the poor yields. As a student of electrical engineering with some material science background, my role in this research is to develop techniques for analyzing the electrical characteristics of the CuInS2 cells. My first task was to design a shadow mask to be used to place molybdenum contacts under a layer of CuInS;! in order to analyze the contact resistance between the materials. In addition, I have also analyzed evaporated aluminum top contacts and have tested various methods of increasing their thicknesses in order to decrease series resistance. More recently I have worked with other members of the research group in reviving a vertical cold-wall reactor for experimentation with CuInS2 quantum dots. As part of that project, I have improved the design for a variable frequency and pulse width square wave generator to be used in driving the precursor injection process. My task throughout the remainder of my tenure is to continue to analyze and develop tools for the analysis of electrical properties of the CuInS2 cells with the ultimate goal of discovering ways to improve the efficiency of our photovoltaic cells. Traditionally, photovoltaic cells are based on a single crystal silicon absorber. While The research group lead by Dr. Hepp has spent several years researching copper indium

Kasick, Michael P.↗

DOE OSTI2020

Synthesis of luminescent core/shell α-Zn 3 P 2 /ZnS quantum dots

Metal chalcogenide nanoparticles offer vast control over their optoelectronic properties via size, shape, composition, and morphology which has led to their use across fields including optoelectronics, energy storage, and catalysis. While cadmium and lead-based nanocrystals are prevalent in applications, concerns over their toxicity have motivated researchers to explore alternate classes of nanomaterials based on environmentally benign metals such as zinc and tin. The goal of this research is to identify material systems that offer comparable performance to existing metal chalcogenide systems from abundant, recyclable, and environmentally benign materials. With band gaps that span the visible through the infrared, II–V direct band gap semiconductors such as tetragonal zinc phosphide (α-Zn 3 P 2 ) are promising candidates for optoelectronics. To date, syntheses of α-Zn 3 P 2 nanoparticles have been hindered because of the toxicity of zinc and phosphorus precursors, surface oxidation, and defect states leading to carrier trapping and low photoluminescence quantum yield. Here, we report a colloidal synthesis of quantum confined α-Zn 3 P 2 nanoparticles from common phosphorus precursor tris(trimethylsilyl)phosphine and environmentally benign zinc carboxylates. Shelling of the nanoparticles with zinc sulfide is shown as a method of preventing oxidation and improving the optical properties of the nanoparticles. These results show a route to stabilizing α-Zn 3 P 2 nanoparticles for optoelectronic device applications.

25 ENERGY STORAGE↗

NASA NTRSDate not supplied

Navigation Doppler Lidar

A Doppler lidar has been developed by NASA as an alternative to radars for providing velocity and altitude data to landing vehicles. Future robotic and manned missions to planetary bodies demand precise ground-relative velocity vector and altitude data to execute complex descent maneuvers for safe, soft and pinpoint landing at a pre-designated site. This lidar sensor, referred to as Navigation Doppler Lidar (NDL), provides velocity and altitude data from over five kilometers altitude to within a few cm/sec and tens of centimeters precision, respectively. NDL technology will be demonstrated on two lunar landing missions this year that will serve as precursors for large robotic and manned landing missions to the Moon, Mars, and other solar system destinations. NDL can also benefit terrestrial aerial vehicles that cannot rely on the GPS for position and velocity data or require precision data relative to local ground.

Doppler Lidar↗

NASA NTRS2005

Highly Siderophile Elements and Osmium Isotope Systematics in Ureilites: Are the Carbonaceous Veins Primary Components?

Ureilites are an enigmatic group of primitive carbon-bearing achondrites of ultramafic composition. The majority of the ~143 ureilite meteorites consist primarily of olivine and pyroxene (and occasionally chromite) [1]. They are coarse-grained, slowly cooled, and depleted in incompatible lithophile elements. Minor amounts of dark interstitial material consisting of carbon, metal, sulfides, and fine-grained silicates occur primarily along silicate grain boundaries, but also intrude the silicates along fractures and cleavage planes. Variable degrees of impact shock features have also been imparted on ureilites. The prevailing two origins proposed for these rocks are either as melting residues of carbonaceous chondritic material [2], [3], or alternatively, derivation as mineral cumulates from such melts [4], [5], [6]. It has recently been proposed that ureilites are the residues of a smelting event, i.e. residues of a partial melting event under highly reducing conditions, where a solid Fe-bearing phase reacts with a melt and carbon to form Fe metal and carbon monoxide [7]. Rapid, localized extraction and loss of the basaltic component into space resulting from high eruption velocities could preserve unequilibrated oxygen isotopes and produce the observed olivine-pyroxene residues via 25-30% partial melting of chondritic-like precursor material.

Rankenburg, K.↗

DOE OSTI2022

No ball milling needed: Alternative ODS steel manufacturing with gas atomization reaction synthesis (GARS) and friction-based processing

Oxide dispersion strengthened (ODS) steels are promising structural materials for future fusion reactors. The high-density (~10 23 /m 3 ) of highly stable Y-(Ti)-O nano-oxides provide high sink strength for radiation resistance and high-temperature (> 650 °C) creep strength. Concomitantly, helium management is enabled by trapping high density (~10 23 /m 3 ) of small (< 3 nm) helium bubbles in the vicinity of nano-oxides. However, conventional route of making ODS steels involves prolonged ball milling, canning, degassing, and laborious thermo-mechanical processing (TMP). Such route, especially the batch-by-batch ball milling step, faces persistent challenge with scalability and high costs. Gas atomization reaction synthesis (GARS) method has demonstrated the potential of making precursor ODS steel powders without ball milling, but the nano-oxide density was around 10 21 /m 3 in the final consolidated form by conventional TMP. Taking advantage of GARS precursor powder, we use friction-based processing, including friction consolidation and extrusion, to manufacture ODS steel with further improved nano-oxide characteristics. Here, preliminary results showed that Y/Ti/O species were intimately mixed and rapidly reacted to form nano-oxides with a number density of ~10 22 /m 3 .

36 MATERIALS SCIENCE↗

DOE OSTI2025

Demonstration and technoeconomic analysis of dodecanol production from acetate using metabolically engineered Escherichia coli

In a circular bioeconomy, the one-way conversion of petroleum to chemicals and CO 2 is replaced with processes that reduce CO 2 to energy carriers and useful materials that are returned to CO 2 upon combustion. A circular bioeconomy that relies on photosynthesis to generate sugars as the chief energy carrier and precursor to chemical building blocks has yet to overcome many recalcitrant aspects of plant-based photosynthesis, namely, high feedstock costs, arable land scarcity, food competition, and fertilizer overuse. Acetate is a potential sustainable energy carrier because it can be produced from CO 2 either electrocatalytically or by acetogens via the Wood-Ljungdahl pathway. Here, in this work, we conducted a metabolic engineering study of Escherichia coli 's ability to convert acetate into dodecanol as a model oleochemical product. We performed techno-economic and life cycle analyses to determine break-even points with alternative fossil fuel-based strategies and identified critical process performance parameters for supporting an industrial acetate-based bioprocess. These analyses showed that oleochemical yield is the primary driver of minimum oleochemical selling price and carbon intensity. Therefore, to increase yield on acetate, we deleted the aceBAK operon, which facilitates funneling of acetate into biomass instead of product. We performed additional strain engineering to increase flux towards dodecanol and increase acetate uptake. Finally, we demonstrated increased yield in controlled bioreactors, improving from 13% of the maximum theoretical yield to 37%. Rigorous uncertainty analyses assuming a range of market conditions and future technological performances resulted in 88% and 37% of simulated scenarios having lower carbon intensities than fossil fuel-based routes and lower minimum selling prices than the market price.

Acetate↗

DOE OSTI2023

Chemical identification of new particle formation and growth precursors through positive matrix factorization of ambient ion measurements

Abstract. In the lower troposphere, rapid collisions between ions and trace gases result in the transfer of positive charge to the highest proton affinity species and negative charge to the lowest proton affinity species. Measurements of the chemical composition of ambient ions thus provide direct insight into the most acidic and basic trace gases and their ion–molecule clusters – compounds thought to be important for new particle formation and growth. We deployed an atmospheric pressure interface time-of-flight mass spectrometer (APi-ToF) to measure ambient ion chemical composition during the 2016 Holistic Interactions of Shallow Clouds, Aerosols, and Land Ecosystems (HI-SCALE) campaign at the United States Department of Energy Atmospheric Radiation Measurement facility in the Southern Great Plains (SGP), an agricultural region. Cations and anions were measured for alternating periods of ∼ 24 h over 1 month. We use binned positive matrix factorization (binPMF) and generalized Kendrick analysis (GKA) to obtain information about the chemical formulas and temporal variation in ionic composition without the need for averaging over a long timescale or a priori high-resolution peak fitting. Negative ions consist of strong acids including sulfuric and nitric acid, organosulfates, and clusters of NO3- with highly oxygenated organic molecules (HOMs) derived from monoterpene (MT) and sesquiterpene (SQT) oxidation. Organonitrates derived from SQTs account for most of the HOM signal. Combined with the diel profiles and back trajectory analysis, these results suggest that NO3 radical chemistry is active at this site. SQT oxidation products likely contribute to particle growth at the SGP site. The positive ions consist of bases including alkyl pyridines and amines and a series of high-mass species. Nearly all the positive ions contained only one nitrogen atom and in general support ammonia and amines as being the dominant bases that could participate in new particle formation. Overall, this work demonstrates how APi-ToF measurements combined with binPMF analysis can provide insight into the temporal evolution of compounds important for new particle formation and growth.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Nanosized Organo-Silica Particles with “Built-In” Surface-Initiated Atom Transfer Radical Polymerization Capability as a Platform for Brush Particle Synthesis

A facile synthetic method was developed to prepare sub-5 nm organo-silica (oSiO 2 ) nanoparticles through the self-condensation of ATRP-initiator-containing silica precursors. The obtained oSiO 2 nanoparticles were characterized by a combination of nuclear magnetic resonance (NMR), thermogravimetric analysis (TGA), transmission electron microscopy (TEM), dynamic light scattering (DLS) and small-angle neutron scattering (SANS). The accessibility of the surface -Br initiating sites was evaluated by the polymerization of poly(methyl methacrylate) (PMMA) ligands from the surface of the oSiO 2 nanoparticles using surface-initiated atom transfer radical polymerization (SI-ATRP). Here, the ultra-small size, tunable composition and ease of surface modification may render these organosilica nanoparticle systems with built-in SI-ATRP capability an interesting alternative to conventional silica nanoparticles for functional material design.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2001

NASA Alternate Access to Station Service Concept

The evolving nature of the NASA space enterprise compels the agency to develop new and innovative space systems concepts. NASA, working with increasingly strained budgets and a declining manpower base, is attempting to transform from operational activities to procurement of commercial services. NASA's current generation reusable launch vehicle, the Shuttle, is in transition from a government owned and operated entity to a commercial venture to reduce the civil servant necessities for that program. NASA foresees its second generation launch vehicles being designed and operated by industry for commercial and government services. The "service" concept is a pioneering effort by NASA. The purpose the "service" is not only to reduce the civil servant overhead but will free up government resources for further research - and enable industry to develop a space business case so that industry can sustain itself beyond government programs. In addition, NASA desires a decreased responsibility thereby decreasing liability. The Second Generation Reusable Launch Vehicle (RLV) program is implementing NASA's Space Launch Initiative (SLI) to enable industry to develop the launch vehicles of the future. The Alternate Access to Station (AAS) project office within this program is chartered with enabling industry to demonstrate an alternate access capability for the International Space Station (ISS). The project will not accomplish this by traditional government procurement methods, not by integrating the space system within the project office, or by providing the only source of business for the new capability. The project funds will ultimately be used to purchase a service to take re-supply cargo to the ISS, much the same as any business might purchase a service from FedEx to deliver a package to its customer. In the near term, the project will fund risk mitigation efforts for enabling technologies. AAS is in some ways a precursor to the 2nd Generation RLV. By accomplishing ISS resupply with existing technologies, not only will a new category of autonomous vehicles deliver cargo, but a commercial business base will be incubated that will improve the likelihood of commercial convergence with the next generation of RLVs. Traditional paradigms in government management and acquisition philosophy are being challenged in order to bring about the objective of the AAS project. The phased procurement approach is proving to be the most questionable aspect to date. This work addresses the fresh approach AAS is adopting in management and procurement through a study of the AAS history, current solutions, key technologies, procurement complications, and an incremental forward plan leading to the purchase of a service to deliver goods to ISS. Included in this work is a discussion of the Commercial Space Act of 1998 and how it affects government purchase of space launch and space vehicle services. Industry should find these topics pertinent to their current state of business.

Bailey, Michelle D.↗

DOE OSTI2024

Computationally evaluating high-yield metabolites for sustainable aviation fuel (SAF) using machine learning

The computational tool described in this report helps identify promising biological pathways that produce SAF platform molecules (either a drop-in SAF, or a precursor that can be easily converted to a drop-in SAF). The workflow the computational tool follows first identifies possible biological pathways from a user-defined metabolite. These pathways may, or may not lead to a SAF platform molecule, thus the second step involves insilico testing of the end product of each pathway to assess whether it is, or is not, a SAF platform molecule. The identification of biological pathways performed in the first step is facilitated by linking the metabolite to a biological reaction database. Pathways are found by identifying pathways in the reaction database that include the metabolite. The computational tool includes an alternative way to find pathways. The alternative way develops a Flux Balanced Analysis (FBA), and modifying the FBA to include reactions that transform the metabolite. These modifications serve as a basis for understanding, in a semi-quantitative way, if there is an increase in the flux to desirable products. The second step, in silico testing of the end-products, is accomplished by estimating key physical properties relevant to SAF. When good models are available, we have integrated those models into the computational tool. In a few instances, we have developed our own models. In all instances, we have validated the models against available measured data. Finally, we have evaluated the effectiveness of our computational tool by genetically engineering Rhodosporidium toruloides. Validation occurred without the use of a FBA, and further validation is required.

09 BIOMASS FUELS↗

DOE OSTI2020

Regioselective Gas–Phase n –Butane Transfer Dehydrogenation via Silica–Supported Pincer–Iridium Complexes

The production of olefins via on-purpose dehydrogenation of alkanes allows for a more efficient, selective and lower cost alternative to processes such as steam cracking. Silica-supported pincer-iridium complexes of the form [(≡SiO– R4 POCOP)Ir(CO)] ( R4 POCOP=κ 3 -C 6 H 3 -2,6-(OPR 2 ) 2 ) are effective for acceptorless alkane dehydrogenation, and have been shown stable up to 300 °C. However, while solution-phase analogues of such species have demonstrated high regioselectivity for terminal olefin production under transfer dehydrogenation conditions at or below 240 °C, in open systems at 300 °C, regioselectivity under acceptorless dehydrogenation conditions is consistently low. In this work, complexes [(≡SiO– tBu4 POCOP)Ir(CO)] (1) and [(≡SiO– iPr4 PCP)Ir(CO)] (2) were synthesized via immobilization of molecular precursors. These complexes were used for gas-phase butane transfer dehydrogenation using increasingly sterically demanding olefins, resulting in observed selectivities of up to 77 %. Finally, the results indicate that the active site is conserved upon immobilization.

02 PETROLEUM↗

DOE OSTI2023

Quantum Key Distribution for Critical Infrastructures: Towards Cyber-Physical Security for Hydropower and Dams

Hydropower facilities are often remotely monitored or controlled from a centralized remote control room. Additionally, major component manufacturers monitor the performance of installed components, increasingly via public communication infrastructures. While these communications enable efficiencies and increased reliability, they also expand the cyber-attack surface. Communications may use the internet to remote control a facility’s control systems, or it may involve sending control commands over a network from a control room to a machine. The content could be encrypted and decrypted using a public key to protect the communicated information. These cryptographic encoding and decoding schemes become vulnerable as more advances are made in computer technologies, such as quantum computing. In contrast, quantum key distribution (QKD) and other quantum cryptographic protocols are not based upon a computational problem, and offer an alternative to symmetric cryptography in some scenarios. Although the underlying mechanism of quantum cryptogrpahic protocols such as QKD ensure that any attempt by an adversary to observe the quantum part of the protocol will result in a detectable signature as an increased error rate, potentially even preventing key generation, it serves as a warning for further investigation. In QKD, when the error rate is low enough and enough photons have been detected, a shared private key can be generated known only to the sender and receiver. We describe how this novel technology and its several modalities could benefit the critical infrastructures of dams or hydropower facilities. The presented discussions may be viewed as a precursor to a quantum cybersecurity roadmap for the identification of relevant threats and mitigation.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

Pseudo-halide anion engineering for efficient quasi-2D Ruddlesden-Popper tin perovskite solar cells

Quasi-two-dimensional (2D) organic-inorganic hybrid tin perovskites have emerged as promising alternatives to lead-based perovskites in thin-film photovoltaics because of their reduced toxicity and improved stability. However, the undesired small n-value 2D phases and disordered crystal orientation enormously restrict the efficiency of quasi-2D tin perovskite solar cells (PSCs) due to uncontrollable nucleation and crystal growth processes. Here, we propose a mixed pseudo-halide anion engineering approach by using acetate (Ac - ) and tetrafluoroborate (BF 4 - ) anions to make quasi-2D Ruddlesden-Popper perovskites with a target formula of PEA 2 FA 4 Sn 5 I 16 . We find that the mixed Ac - and BF 4 - anions can not only promote homogeneously distributed PEA + cations in the precursor by effectively breaking the PEA + ···PEA + stacking but also retard the crystallization process by coordinating with unbonded SnI 2 , thereby, significantly reducing small n-value 2D phases, improving the crystal orientation, and suppressing the Sn 2+ oxidation. The resulting PSC exhibits up to 9% power conversion efficiency and 400 h stability.

36 MATERIALS SCIENCE↗

DOE OSTI2024

FY24 Progress Report: SRNL Analysis of ICCWR LCM and WAMS data for Corrosion and Cracking

Algorithms for Machine Learning (ML) and data analysis for the 3013 Surveillance Program have been developed in an ongoing collaborative effort by the Savannah River National Laboratory (SRNL) and the University of South Carolina (USC). The objective of the algorithms is to automate the identification of corrosion and crack formation in the Inner Container Closure Weld Region (ICCWR) of the canister system used to store Pu-bearing material. Data for corrosion and cracking is collected from large binary files generated by a Laser Confocal Microscope (LCM), the Wide Area 3D Measurement System (WAMS), or,in a recent proposal, by a Scanning Electron Microscope (SEM). The ML software uses the physical attributes in the data files (e.g., one or more of: height, color, and 16-bit grayscale values as functions of position in a plane projection) to detect signs of surface corrosion and cracking after being trained on similar data, with the features to be detected. Although the initial scope included screening for broader indicators of corrosion, e.g., pitting, identification of potential cracks was prioritized for the past several years at the request of program leadership. Labeled training data is essential to developing the ML algorithm, and enhancements to data labeling capability have been developed to address this essential precursor to application of ML routines. Efficient labeling is particularly important in view of the large volume of data required to train ML algorithms and the relative rarity of cracks in the ICCWR data set. The updated program will read binary data from either LCM, WAMS or SEM files, interrogate data attributes, facilitate user labeling of data for training ML algorithms, execute ML algorithms, output parameters from trained ML algorithms, report ML model accuracy with respect to labeled data, and generate graphical representations for various analyses. In FY24, hourglass neural networks (HNNs) that were initiated in FY22 were further developed and tested using available LCM data, and their performance was tested against that of the alternative U-Net Neural Network algorithm structure. HNNs along with previously developed Convolutional Neural Networks (CNNs) and Deep Neural Networks (DNNs) comprise a suite of ML tools for identification of cracks in the ICCWR

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

NASA NTRSDate not supplied

Extensibility of PICA TPS for Future Sample Return Missions

Stardust was the first successful robotic sample return mission delivering samples of the Comet Wild 2 to Earth in 2006. Genesis followed Stardust, in the era of “faster, better, cheaper,” collecting samples of solar wind. The Genesis sample return capsule (SRC) was larger and the program did not have the time nor funding to scale up the Stardust PICA heatshield and so, utilized an alternate heatshield. The successful Stardust mission led to future mission concepts baselining Stardust EDL, especially the entry heatshield. OSIRIS REx, was one such concept and the mission was designed to include build-to-print elements of the Stardust design. The primary scale-up limitation beyond Stardust and OSIRIS REx is the single-piece net cast PICA heatshield. In the past three years, FMI working with NASA Ames, expanded the manufacturing capability of PICA and demonstrated a 1.3 m PICA single piece TPS. This was done in anticipation of the Mars Sample Return mission as well as future Sample Return missions requiring larger-scale SRCs. This effort also identified a sustainable domestic replacement precursor for the PICA preform as the heritage precursor was discontinued in 2016 and FMI has gone through multiple rayon replacements since Stardust. As part of the effort, PICA was also tested at conditions higher than the Stardust or OSIRIS REx entry envelope to establish an expanded performance envelope and enable future sample return missions at higher entry speeds. The poster will highlight PICA sustainability and extensibility as part of the Sample Return to Earth session.

PICA thermal protection↗

DOE OSTI2024

NANO.PTML model for read-across prediction of nanosystems in neurosciences. computational model and experimental case of study

Abstract Neurodegenerative diseases involve progressive neuronal death. Traditional treatments often struggle due to solubility, bioavailability, and crossing the Blood-Brain Barrier (BBB). Nanoparticles (NPs) in biomedical field are garnering growing attention as neurodegenerative disease drugs (NDDs) carrier to the central nervous system. Here, we introduced computational and experimental analysis. In the computational study, a specific IFPTML technique was used, which combined Information Fusion (IF) + Perturbation Theory (PT) + Machine Learning (ML) to select the most promising Nanoparticle Neuronal Disease Drug Delivery (N2D3) systems. For the application of IFPTML model in the nanoscience, NANO.PTML is used. IF-process was carried out between 4403 NDDs assays and 260 cytotoxicity NP assays conducting a dataset of 500,000 cases. The optimal IFPTML was the Decision Tree (DT) algorithm which shown satisfactory performance with specificity values of 96.4% and 96.2%, and sensitivity values of 79.3% and 75.7% in the training (375k/75%) and validation (125k/25%) set. Moreover, the DT model obtained Area Under Receiver Operating Characteristic (AUROC) scores of 0.97 and 0.96 in the training and validation series, highlighting its effectiveness in classification tasks. In the experimental part, two samples of NPs (Fe 3 O 4 _A and Fe 3 O 4 _B) were synthesized by thermal decomposition of an iron(III) oleate (FeOl) precursor and structurally characterized by different methods. Additionally, in order to make the as-synthesized hydrophobic NPs (Fe 3 O 4 _A and Fe 3 O 4 _B) soluble in water the amphiphilic CTAB (Cetyl Trimethyl Ammonium Bromide) molecule was employed. Therefore, to conduct a study with a wider range of NP system variants, an experimental illustrative simulation experiment was performed using the IFPTML-DT model. For this, a set of 500,000 prediction dataset was created. The outcome of this experiment highlighted certain NANO.PTML systems as promising candidates for further investigation. The NANO.PTML approach holds potential to accelerate experimental investigations and offer initial insights into various NP and NDDs compounds, serving as an efficient alternative to time-consuming trial-and-error procedures.

60 APPLIED LIFE SCIENCES↗