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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 865 records · Page 48
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Design considerations and experimental observations for the TAMU air-cooled reactor cavity cooling system for the VHTR

The Reactor Cavity Cooling System (RCCS) is a promising passive decay heat removal system for the Very High Temperature Reactor (VHTR) to ensure reliability of the transfer of the core residual and decay heat to the environment under all off-normal circumstances. A small scale experimental test facility was constructed at Texas A and M University (TAMU) to study pertinent multifaceted thermal hydraulic phenomena in the air-cooled reactor cavity cooling system (RCCS) design based on the General Atomics (GA) concept for the Modular High Temperature Gas-Cooled Reactor (MHTGR). The TAMU Air-Cooled Experimental Test Facility is ⅛ scale from the proposed GA-MHTGR design. Groundwork for experimental investigations focusing into the complex turbulence mixing flow behavior inside the upper plenum is currently underway. The following paper illustrates some of the chief design considerations used in construction of the experimental test facility, complete with an outline of the planned instrumentation and data acquisition methods. Computational Fluid Dynamics (CFD) simulations were carried out to furnish some insights on the overall behavior of the air flow in the system. CFD simulations assisted the placement of the flow measurement sensors location. Preliminary experimental observations of experiments at 120oC inlet temperature suggested the presence of flow reversal for cases involving single active riser at both 5 m/s and 2.25 m/s, respectively and four active risers at 2.25 m/s. Flow reversal may lead to thermal stratification inside the upper plenum by means of steady state temperature measurements. A Particle Image Velocimetry (PIV) experiment was carried out to furnish some insight on flow patterns and directions.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2025

Neutron Tagging From Neutrino Interactions in DUNE-ND 2x2 Prototype

The Deep Underground Neutrino Experiment (DUNE) is a long-baseline neutrino oscillation experiment that aims to measure whether CP is violated in the leptonic sector (if violated, how much) and unambiguously determine the neutrino mass ordering. DUNE consists of near and far detectors that rely on liquid argon time projection chamber (LArTPC) technology to observe neutrino interactions. The near detector (ND) will be placed in Fermilab, near the neutrino source, while the far detector (FD) will be deployed in Sanford Lab, 1.5 km deep underground, which is 1300 km away from the source. LArTPCs provide excellent particle identification and calorimetry; however, detecting neutrons is challenging, as they do not leave direct ionization signals in LArTPCs. Neutrons can carry away up to 25% of the neutrino energy, introducing a significant uncertainty in DUNE measurements. The DUNE near detector (ND) features a novel modular LArTPC with pixelated charge readout, which enhances event recons truction. The modular design enables precise correlation between ionization signals and light signals in a high-rate environment, improving the identification of delayed energy depositions from neutrons in neutrino interactions. We introduce a neutron tagging technique using the 2x2 Demonstrator, a small-scale prototype of the DUNE ND LArTPC. The analysis utilizes Monte Carlo simulations and deep-learning techniques to identify neutron-induced energy depositions and reconstruct low-energy activity.

Kufatty, Georgette [Florida State U.]↗
DOE OSTI2020

Analysis of Using a Hybrid ZIRCEX Process to Generate High-Assay Low-Enriched Uranium (HALEU) - 20158

Idaho National Lab (INL) is investigating the feasibility of providing High-Assay Low Enriched Uranium (HALEU) by recovering Highly Enriched Uranium (HEU) from spent nuclear fuel (SNF) and downblending the HEU with natural, low-enriched, or depleted uranium (NU, LEU, or DU). That investigation identified that significant quantities of HALEU could be produced with a Hybrid ZIRCEX process to further advanced reactor research while reducing INL's environmental liability. Many new advanced reactor designs are being developed with improved safety, efficiency, and economics. Most require nuclear fuel with U-235 enrichment between 5% and 20%, which is defined as HALEU. Although technically feasible, there is no current domestic capability to make HALEU in the US. While it is anticipated that industry will provide HALEU through commercial enrichment once advanced reactors mature, until a market is established, an interim source of HALEU is needed to enable research and demonstration. An interim source of HALEU could be provided by recovering the HEU in some DOE-managed SNF and downblending it to between 5% and 20% using the Hybrid ZIRCEX Process. ZIRCEX is a dry head-end process to remove cladding (zirconium or aluminum) from SNF. Drying of the SNF is needed prior to introduction to ZIRCEX. After cladding removal, uranium and fission products in the bed material are oxidized and elutriated. In a Hybrid ZIRCEX process, the HEU process stream is sent to a very compact, modular solvent extraction process for uranium purification. The uranyl nitrate from solvent extraction is denitrated and calcined to produce a HALEU product ready for fuel fabrication. The long-lived fission products from solvent extraction are immobilized in glass using a small in-can melt. By removing the cladding before dissolution, the volume of glass waste is reduced by a factor of up to 300 times (when compared to not removing the cladding from the fuel). Other radioactive wastes from the process could be disposed of as Class A or Class B low-level waste. In addition to producing HALEU for advanced reactors, consumption of SNF would reduce DoE's environmental liability. Incorporating low-enriched spent fuel (versus exclusive use of LEU, DU, or NU) into the downblending scheme could reduce the SNF inventory even further. Several downblending and enrichment scenarios using INL fuels were investigated in this study. The results of this analysis show that the Hybrid ZIRCEX process could make a significant contribution to needed HALEU feedstock and reduce the environmental liability of managing SNF at INL. (authors)

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2016

Optimization of a hot-cavity type resonant ionization laser ion source

Resonant Ionization Laser Ion Source (RILIS) is nowadays an important technique in many Radioactive Ion Beam (RIB) facilities for its reliability and ability to ionize efficiently and element selectively. Grand Accélérateur National d’Ions Lourds (GANIL) Ion Source using Electron Laser Excitation (GISELE) is an off-line test bench for RILIS developed to study a fully operational resonant laser ion source at GANIL facility. The ion source body has been designed as a modular system to investigate different experimental approaches by varying the design parameters, to develop the future on-line laser ion source. The aim of this project is to determine the best technical solution which combines high selectivity and ionization efficiency with small ion beam emittance and stable long term operation. Latest results concerning emittance and time profile development as a function of the temperature for different ion source versions will be presented.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2014

artG4: A Generic Framework for Geant4 Simulations

A small experiment must devote its limited computing expertise to writing physics code directly applicable to the experiment. A software 'framework' is essential for providing an infrastructure that makes writing the physics-relevant code easy. In this paper, we describe a highly modular and easy to use framework for writing Geant4 based simulations called 'artg4'. This framework is a layer on top of the art framework.

Arvanitis, Tasha↗
DOE OSTI2023

Complete β-decay patterns of 142 Cs, 142 Ba, and 142 La determined using total absorption spectroscopy

Background: The β decays of fission products produced in nuclear fuel are important for nuclear energy applications and fundamental science of reactor antineutrinos. In particular, nuclear reactor safety is related to the decay modes of radioactive neutron-rich nuclei, primarily via the emission of γ rays, neutrons, and electrons. Additionally nuclear reactors are the most powerful man-made source of antineutrinos emitted during the β decay of fission products. These antineutrinos are used to inspect fundamental properties of leptons as well as informing reactor operation. However, the majority of data on complex decays of fission products collected in the evaluated nuclear data repositories like Evaluated Nuclear Structure Data File (ENSDF) and Evaluated Nuclear Data Files (ENDF) are based on low-efficiency and often incomplete measurements resulting in questionable reference reactor antineutrino flux predictions, see the analysis by [Nichols, J. Nucl. Sci. Technol. 52, 17 (2015)]. Various assessments like the one done under the auspices of the [Yoshida et al., Assessment of Fission Product Decay Data for Decay Heat Calculations: A report by the Working Party on International Evaluation Co-operation of the Nuclear Energy Agency Nuclear Science Committee (Nuclear Energy Agency, Organization for Economic Co-operation and Development, Paris, France, 2007), Vol. 25], as well as by [Sonzogni, Johnson, and McCutchan, Phys. Rev. C 91, 011301(R) (2015)] and [Dwyer and Langford, Phys. Rev. Lett. 114, 012502 (2015)], list the A = 142 isobars with high cumulative fission yield among the important nuclei where data for reactor decay heat and/or antineutrino production should be verified and/or improved. Purpose: Here, our goal is to improve the quality of β -decay measurements and evaluate the impact of modified decay schemes on reactor decay heat and antineutrino energy spectra, for fission products along the A = 142 isobaric chain. This work is an in depth follow-up on [Rasco et al., Phys. Rev. Lett. 117, 092501 (2016)]. which presented briefly the impact of the corrected decay scheme of 142 Cs . Here, we extend the data to full isobaric decay chain including the daughter nuclei, 142 Ba and 142 La, and present more details on the 142 Cs results. Method: The decays of neutron-rich isobars of mass A = 142 produced by means of proton-induced fission of 238 U were measured using the Modular Total Absorption Spectrometer (MTAS) array on-line at the mass separator and Tandem accelerator at Oak Ridge National Laboratory. Results: The β -decay schemes for 142 Cs and 142 La were modified with respect to the nuclear data repositories. A small β-delayed neutron branching ratio for 142 Cs emitter was remeasured as $0.10^{+5}_{–3}% %. Improved precision on the measured half-lives is reported. Small corrections to the low-energy decay of 142 Ba are made. The β-decay patterns for 142 La and 142 Cs are presented. The decay heat release and cross section for the detection of reactor antineutrinos are deduced and compared to earlier results. Conclusions: The β-feeding pattern for 142 Cs having decay energy value $Q_β$ of over 7 MeV was substantially modified with respect to the current ENSDF entry. Smaller changes were encountered for 142 La, but since this A = 142 isobar also has a large cumulative yield in fission, the changes influence both decay heat and the antineutrino spectra. The previously known β intensities for 142 Ba decay ($Q_β$ value of 2.2 MeV) were verified and slightly modified. Overall, increased decay heat values and lower flux of antineutrinos interacting with matter are presented.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Meta-Analysis of Advanced Nuclear Reactor Cost Estimations

Supporting Data can be downloaded at: https://gain.inl.gov/content/uploads/4/2024/06/INL-RPT-24-77048-R1.xlsx Nuclear energy is a critical cornerstone of the current United States clean energy supply and may play a larger role in the future in support of a transition to a net-zero economy. The current fleet of nuclear reactors predominantly consists of large light-water reactors (LWRs), while many of the reactor designs under consideration are smaller and/or different technologies. Because these new designs have not yet been built, there is a high degree of uncertainty associated with their cost. This complicates energy-planning efforts because cost projections are not always standardized, consistent, and centralized in an easily accessible location. To help support energy planning in the US, this report provides advanced nuclear cost ranges using a transparent methodology along with other relevant information that can be used to help support decision making and energy planning. The purpose of this work was to conduct a methodical process for cost evaluation using only public information that was vetted with the end-goal to provide reference cost projections for nuclear energy. To provide a solid basis for these values, the approach and assumptions are explicitly laid out throughout the report allowing any user of the data to challenge or reconsider them. Because future US nuclear-reactor costs are still unknown due to little recent observed data, the report opted to compile a comprehensive list of bottom-up estimates and evaluate averages/trends within the data to identify reference ranges. This was deemed preferable to opining on the robustness or validity of one cost estimation versus another. To that end, the work evaluated thousands of lines of cost subaccounts from several bottom-up cost estimates. A wide variety of different reactor types captured in the data are of various sizes and technologies. Some of these reactors will be representative of advanced reactors under development while others will not. Thus, the results here are dependent on the data that are available and the accuracy of the estimates that are used. Each bottom-up estimate was reviewed to determine whether it was complete. Incomplete data sets were corrected to ensure an adequate basis of cross-comparison. The report is not without limitations and should be interpreted as an initial step to develop cost ranges for nuclear technology. Ultimately, future work can build upon the methodology with refined cost estimates to reduce uncertainty. US-based overnight capital cost (OCC) estimates were compiled from extensive data sets into ranges for both large and small reactor sizes for 2030. To project the cost declines over time, learning rates were sampled from literature sources. No SMRs were previously built; hence, learning rates based on bottom-up approaches (e.g., by quantifying the impact stemming from fabrication of different components, modular work, site construction, commissioning) were prioritized. For larger reactors, actual learning rates from deployments were used to project future costs (adjusted to account for standardization or lack thereof between designs). Other costs included are fixed and variable operations and maintenance costs. The final variables were capacity factors and ramp rates to support energy planning.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2023

Modbus RTU for Embedded Cyber Secure Inverter Controller

The Modbus communication protocol is a widely adopted communication standard in industrial control systems. This communication protocol is known for being reliable and straightforward to implement while being versatile in terms of its operating parameters while supporting multiple formats over various hardware infrastructures and architectures. Many intelligent devices such as Programmable Logic Controllers (PLCs), Human-Machine Interfaces (HMIs), Internet-of-Things (IoT), and various Operational Technologies (OT) utilize Modbus for their communication systems. These types of systems must communicate with each other through a standardized and central communication process. To support the integration of these modular systems, a Field-Programmable Gate Array (FPGA) can act as an embedded central routing fabric for this communication to take place. Embedded systems are versatile enough to interface with various devices and systems to accomplish various goals. Additionally, embedded systems require relatively small physical designs to minimize the required resources to facilitate the intended application by providing low-level system access. This minimization of system resources goes hand in hand with reducing the financial cost of a proposed solution or system. As remotely collaborating researchers often use FPGAs to prototype designs that are required to have a method for data transmission among systems, it is imperative to provide a baseline standard for communications among devices and systems. A typical method of implementing the Modbus RTU communication protocol in an embedded environment is using integrated logic architectures within the FPGA called “Intellectual Property (IP) cores.” IP cores can be designed using integrated logic or circuit designs to function as an embedded processor. These IP cores can then perform the required computational actions to support the Modbus RTU communication protocol by utilizing high-level programming languages such as the C programming language. The hardware description language of Very High-Speed Integrated Circuit Hardware Description Language (VHDL) allows for the control of real hardware at the logic gate and signal level. These logic gates and signals can be designed and controlled to perform desired actions based on the system design. Programming an FPGA using VHDL allows an individual to access the lowest abstraction level of the system during FPGA development. This level of abstraction is referred to as the register-transfer level (RTL), which gives access to manipulating values and variables at the register level. This register-level manipulation provides precision over creating the logical circuit within the FPGA, thus minimizing the required code to perform desired operations. The Modbus RTU communication protocol can be implemented within an FPGA using VHDL programming to establish a standardized and embedded serial communication pathway. This implementation provides a standardized communication protocol to streamline research efforts among researchers, thus increasing the efficiency of research efforts. Additionally, this Modbus RTU implementation requires fewer resources when compared to typical communication protocol implementations that utilize an IP core, reducing the hardware requirement for effective research efforts.

communication↗
DOE OSTI2021

Snapshots of Ce 70 Toroid Assembly from Solids and Solution

Crystallization at the solid–liquid interface is difficult to spectroscopically observe and therefore challenging to understand and ultimately control at the molecular level. The Ce70-torroid formulated [Ce IV 70 (OH) 36 (O) 64 (SO 4 ) 60 (H 2 O) 10 ] 4– , part of a larger emerging family of M IV 70 -materials (M = Zr, U, Ce), presents such an opportunity. We elucidated assembly mechanisms by the X-ray scattering (small-angle scattering and total scattering) of solutions and solids as well as crystallizing and identifying fragments of Ce 70 by single-crystal X-ray diffraction. Fragments show evidence for templated growth (Ce 5 , [Ce 5 (O) 3 (SO 4 ) 12 ] 10- ) and modular assembly from hexamer (Ce 6 ) building units (Ce 13 , [Ce 13 (OH) 6 (O) 12 (SO 4 ) 14 (H 2 O) 14 ] 6– and Ce 62 , [Ce 62 (OH) 30 (O) 58 (SO 4 ) 58 ] 14- ). Ce 62 , an almost complete ring, precipitates instantaneously in the presence of ammonium cations as two torqued arcs that interlock by hydrogen boding through NH 4 + , a structural motif not observed before in inorganic systems. The room temperature rapid assemblies of both Ce 70 and Ce 62 , respectively, by the addition of Li + and NH 4 + , along with ion-exchange and redox behavior, invite exploitation of this emerging material family in environmental and energy applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Python and HPC for High Energy Physics Data Analyses

High level abstractions in Python that can utilize computing hardware well seem to be an attractive option for writing data reduction and analysis tasks. In this paper, we explore the features available in Python which are useful and efficient for end user analysis in High Energy Physics (HEP). A typical vertical slice of an HEP data analysis is somewhat fragmented: the state of the reduction/analysis process must be saved at certain stages to allow for selective reprocessing of only parts of a generally time-consuming workflow. Also, algorithms tend to to be modular because of the heterogeneous nature of most detectors and the need to analyze different parts of the detector separately before combining the information. This fragmentation causes difficulties for interactive data analysis, and as data sets increase in size and complexity (O10 TiB for a “small” neutrino experiment to the O10 PiB currently held by the CMS experiment at the LHC), data analysis methods traditional to the field must evolve to make optimum use of emerging HPC technologies and platforms. Mainstream big data tools, while suggesting a direction in terms of what can be done if an entire data set can be available across a system and analysed with high-level programming abstractions, are not designed with either scientific computing generally, or modern HPC platform features in particular, such as data caching levels, in mind. Our example HPC use case is a search for a new elementary particle which might explain the phenomenon known as “Dark Matter”. Here, using data from the CMS detector, we will use HDF5 as our input data format, and MPI with Python to implement our use case.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Development and Testing of Robotic Inspection Tools for the High-Level Waste Double Shell Tanks at Hanford - 17292

Florida International University (FIU) has been developing inspection tools that are capable of accessing the tank floors of double shell tanks through air supply lines and air refractory channels. This effort has led to the development of a pneumatic pipe crawler and a miniature rover. The miniature rover is a remote controlled vehicle with four wheels directly driven by independent micro DC motors.. The rover will have to navigate through channels as small as 3.81 cm by 3.81 cm, and includes turns with angles up to 90 deg.. To avoid debris, the device travels upside down, magnetically attached to the bottom of the primary tank. The pneumatic pipe crawler is a snake type robot with a modular design. The design is an evolution of previous peristaltic crawlers developed at FIU, and uses pneumatic actuators to emulate the contractions of the peristaltic movements. The inspection path consists of approximately 30 m of pipe (7.62 and 10.16 cm in diameter), reducers and several elbows. In this paper, engineering scale testing of the both systems is presented. Slight modifications have also been made to the designs, based on the testing, and are also explained. The engineering scale testing of the crawler includes approximately 30 m of piping that has the same lengths, dimensions and fittings as the air supply line of AY-102. The primary difference is that that actual line has a number of sections that are vertical. Testing of the miniature rover has included a test-bed manufactured with brick pavers, providing more realistic coefficients of friction between the tether and the channel. Efforts to reduce the load induced when the tether is in contact with a corner in the refractory channel will also be provided. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2022

Rapidly Deployable Acoustic Monitoring and Localization System Based on a Low-Cost Wave Buoy Platform

The primary objective of this project is to develop a cost-effective, fit-for-purpose environmental monitoring system, “NoiseSpotter®,” that characterizes, classifies, and provides accurate location information for anthropogenic and natural sounds in near real-time. NoiseSpotter was developed to support the evaluation of potential acoustic effects of marine energy (ME) projects. By utilizing a compact array of three acoustic particle motion sensors, NoiseSpotter triangulates individual bearings to provide sound source localization to within 5% accuracy, allowing the ability to discern ME device sounds relative to other confounding sounds in the environment, while providing location estimates to nearby marine mammals for environmental mitigation purposes. The ME industry needs proven solutions to meet environmental impact assessment needs. The NoiseSpotter® includes off-the-shelf, modular components that are easy to assemble and disassemble. Its acoustic particle motion sensors are commercially available and the data logger and real-time telemetry system is designed to be plug-and-play. The entire system is relatively compact and can be deployed from small vessels. NoiseSpotter’s near real-time capability enables operational monitoring of ME sounds, particularly during early stages of technology adoption to facilitate mitigation of potential noise effects. Widespread adoption of the technology for acoustic monitoring of ME devices requires that it be cost effective; hence the anticipated commercial cost of system hardware is $35,000. This project contributes to reducing barriers to ME testing through support of scientific research focused on reducing or mitigating environmental risks and lowering costs and complexity of environmental monitoring. This project has developed an acoustic monitoring system, NoiseSpotter® (U.S. Patent No. 11,156,734 and U.S. Registered Trademark No. 6,442,313), to detect and characterize baseline noise and sounds from ME operations and support geolocation of detected sounds. The intended outcome of the project is to mitigate concerns about the potential for ME device noise to alter marine mammal or fish behavior. NoiseSpotter® enables cost-effective, near real-time acoustic monitoring of an operational ME device relative to ambient environmental noise and provides a technical basis for ME developers seeking to navigate the permitting process in an efficient manner.

16 TIDAL AND WAVE POWER↗
DOE OSTI2020

TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations

TURBOMOLE is a collaborative, multi-national software development project aiming to provide highly efficient and stable computational tools for quantum chemical simulations of molecules, clusters, periodic systems, and solutions. The TURBOMOLE software suite is optimized for widely available, inexpensive, and resource-efficient hardware such as multi-core workstations and small computer clusters. TURBOMOLE specializes in electronic structure methods with outstanding accuracy–cost ratio, such as density functional theory including local hybrids and the random phase approximation (RPA), GW-Bethe–Salpeter methods, second-order Møller–Plesset theory, and explicitly correlated coupled-cluster methods. TURBOMOLE is based on Gaussian basis sets and has been pivotal for the development of many fast and low-scaling algorithms in the past three decades, such as integral-direct methods, fast multipole methods, the resolution-of-the-identity approximation, imaginary frequency integration, Laplace transform, and pair natural orbital methods. This review focuses on recent additions to TURBOMOLE’s functionality, including excited-state methods, RPA and Green’s function methods, relativistic approaches, high-order molecular properties, solvation effects, and periodic systems. A variety of illustrative applications along with accuracy and timing data are discussed. Moreover, available interfaces to users as well as other software are summarized. TURBOMOLE’s current licensing, distribution, and support model are discussed, and an overview of TURBOMOLE’s development workflow is provided. Challenges such as communication and outreach, software infrastructure, and funding are highlighted.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Kinetic modeling of particle size distribution of soot in a premixed burner-stabilized stagnation ethylene flame

A detailed model of soot formation is proposed, which consists of a gas-phase kinetic model for the pyrolysis and oxidation of selected hydrocarbon fuels and a kinetic mechanism of soot nucleation and mass/size growth through coagulation and surface reactions. The gas-phase model (Ranzi et al., 2012) was expanded to include the chemistry of Polycyclic Aromatic Hydrocarbons (PAHs) up to four-to-five ring PAHs, with a modular and hierarchical approach. The discrete sectional approach was employed to solve the size evolution of the particle size distribution function (PSDF). Analogy and similarity rules were employed to describe heterogeneous reaction kinetics of soot surface reactions. A variable collision efficiency was assumed for the coalescence of small soot particles. Larger particles were assumed to undergo aggregation. The predicted PSDFs are found to be in reasonably good agreement with the experimental data for nascent soot measured in an atmospheric-pressure premixed ethylene–oxygen–argon flame in the burner-stabilized stagnation flame configuration. Sensitivity analyses of the PSDF, number density, and volume fraction were carried out with respect to the rate parameters of addition reactions of acetylene, PAHs, resonantly stabilized radical reactions, and coalescence and aggregation. The findings demonstrate that the reaction of PAHs and acetylene with soot surfaces and the kinetics of coalescence and aggregation exhibit dominant effects on the detailed and global soot properties for the flame studied, in agreement with conclusions of a large range of previous modeling studies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Poly(dimethylsiloxane- b -methyl methacrylate): A Promising Candidate for Sub-10 nm Patterning

We report herein the modular synthesis and nanolithographic potential of poly(dimethylsiloxane-block-methyl methacrylate) (PDMS-b-PMMA) with self-assembled domains approaching sub-10 nm periods. A straightforward and modular coupling strategy, optimized for low molecular weight diblocks and using copper-catalyzed azide–alkyne “click” cycloaddition, was employed to obtain a library of PDMS-b-PMMA and poly(dimethylsiloxane-block-styrene) (PDMS-b-PS) diblock copolymers. Flory–Huggins interaction parameters, determined from small-angle X-ray scattering experiments, were high for PDMS-b-PMMA (χ ~ 0.2 at 150 °C), suggesting this diblock copolymer system has promise for sub-10 nm lithographic applications when compared to the corresponding PDMS-b-PS diblock copolymers (χ ~ 0.1 at 150 °C). Furthermore, performance evaluation in thin film self-assembly experiments allowed domain periods as small as 12.1 nm to be obtained, which is among the smallest highly ordered nanoscale patterns reported hitherto for thermally annealed materials.

36 MATERIALS SCIENCE↗
DOE OSTI2017

ClusterCAD: a computational platform for type I modular polyketide synthase design

Here, we present ClusterCAD, a web-based toolkit designed to leverage the collinear structure and deterministic logic of type I modular polyketide synthases (PKSs) for synthetic biology applications. The unique organization of these megasynthases, combined with the diversity of their catalytic domain building blocks, has fueled an interest in harnessing the biosynthetic potential of PKSs for the microbial production of both novel natural product analogs and industrially relevant small molecules. However, a limited theoretical understanding of the determinants of PKS fold and function poses a substantial barrier to the design of active variants, and identifying strategies to reliably construct functional PKS chimeras remains an active area of research. In this work, we formalize a paradigm for the design of PKS chimeras and introduce ClusterCAD as a computational platform to streamline and simplify the process of designing experiments to test strategies for engineering PKS variants. ClusterCAD provides chemical structures with stereochemistry for the intermediates generated by each PKS module, as well as sequence- and structure-based search tools that allow users to identify modules based either on amino acid sequence or on the chemical structure of the cognate polyketide intermediate. ClusterCAD can be accessed at https://clustercad.jbei.org and at http://clustercad.igb.uci.edu.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Advancing Pore–Space–Partitioned Metal–Organic Frameworks with Isoreticular Cluster Concept

Trigonal planar M 3 (O/OH) trimers are among the most important clusters in inorganic chemistry and are the foundational features of multiple high-impact MOF platforms. Here we introduce a concept called isoreticular cluster series and demonstrate that M 3 (O/OH), as the first member of a supertrimer series, can be combined with a higher hierarchical member (double-deck trimer here) to advance isoreticular chemistry. We report here an isoreticular series of pore-space-partitioned MOFs called M 3 M 6 pacs made from co-assembly between M 3 single-deck trimer and M 3x2 double-deck trimer. Important factors were identified on this multi-modular MOF platform to guide optimization of each module, which enables the phase selection of M 3 M 6 pacs by overcoming the formation of previously-always-observed same-cluster phases. The new pacs materials exhibit high surface area and high uptake capacity for CO 2 and small hydrocarbons, as well as selective adsorption properties relevant to separation of industrially important mixtures such as C 2 H 2 /CO 2 and C 2 H 2 /C 2 H 4 . Furthermore, new M 3 M 6 pacs materials show electrocatalytic properties with high activity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗