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Inhibitors or toxins? Large library target-specific screening of fullerene-based nanoparticles for drug design purpose
Fullerene-based nanoparticles have been the subject of vital interest due to their unique properties and potential application in many areas, including medicine.
Inverse Design of Ultralow Lattice Thermal Conductivity Materials via Materials Database Screening of Lone Pair Cation Coordination Environment
The presence of lone pair (LP) electrons is strongly associated with the disruption of lattice heat transport, which is a critical component of strategies to achieve efficient thermoelectric energy conversion. By exploiting an empirical relationship between lattice thermal conductivity, κ L , and the bond angles of pnictogen group LP cation coordination environments, we develop an inverse design strategy based on a materials database screening to identify chalcogenide materials with ultralow κ L for thermoelectrics. Screening the ~635 000 real and hypothetical inorganic crystals of the Open Quantum Materials Database based on the constituent elements, nominal electron counting, LP cation coordination environment, and synthesizability, we identify 189 compounds expected to exhibit ultralow κ L . As a validation, we explicitly compute the lattice dynamical properties of two of the compounds (Cu 2 AgBiPbS 4 and MnTl 2 As 2 S 5 ) using first-principles calculations and successfully find both achieve ultralow κ L values at room temperature of ~0.3-0.4 W/(m·K) corresponding to the amorphous limit. Furthermore, our data-driven approach provides promising candidates for thermoelectric materials and opens new avenues for the design of phononic properties of materials.
Why Conventional Design Rules for C–H Activation Fail for Open-Shell Transition-Metal Catalysts
The design of selective and active C–H activation catalysts for direct methane-to-methanol conversion is challenging. Bioinspired complexes that form high-valent metal–oxo intermediates capable of hydrogen abstraction and rebound hydroxylation are promising candidates. This promise has made them a target for computational high-throughput screening, typically simplified through the use of linear free energy relationships (LFERs). However, their mid-row transition-metal centers have numerous accessible spin and oxidation states that increase the combinatorial scale of design efforts. Here, we carry out a computational design screen of over 2500 mid-row 3d transition-metal complexes with four metals in numerous spin and oxidation states. We demonstrate the importance of spin/oxidation state in dictating design principles, limiting the generalization of strategies derived for widely studied high-spin Fe(II) catalysts to other metals or spin/oxidation states. Combined assessment of the effect of ligand-field tuning on reaction step energetics and on the identity of the ground state allows us to propose refined design strategies for spin-allowed methane-to-methanol catalysis. We observe weak coupling of energetics and design principles between reaction steps (e.g., oxo formation vs methanol release), meaning that LFERs do not generalize across our larger catalyst set. To rationalize relative reactivity in known catalysts, we instead compute independent reaction energies and propose strategies for further improvements in catalyst design.
A BEAM SCREEN TO PREPARE THE RHIC VACUUM CHAMBER FOR EIC HADRON BEAMS: CONCEPTUAL DESIGN AND REQUIREMENTS
The Electron Ion Collider (EIC) Hadron Storage Ring (HSR) will use the existing Relativistic Heavy Ion Collider storage rings, including the superconducting magnet arcs [1]. The vacuum chambers in the superconducting magnets and the cold mass interconnects were not designed for EIC beams and so must be updated to reduce resistive-wall heating and to suppress e-clouds. To do so without compromising the EIC luminosity goal, a stainless steel beam screen with colaminated copper and a thin layer of amorphous carbon will be installed. This paper describes the main requirements that our solution for the hadron ring vacuum chamber needs to satisfy, including impedance, aperture limitations, vacuum, thermal and structural stability, mechanical design, installation and operation. The conceptual design of the beam screen currently under development is introduced.
Tension fracture of laminates for transport fuselage. Part 1: Material screening
Transport fuselage structures are designed to contain pressure following a large penetrating damage event. Applications of composites to fuselage structures require a database and supporting analysis on tension damage tolerance. Tests with 430 fracture specimens were used to accomplish the following: (1) identify critical material and laminate variables affecting notch sensitivity; (2) evaluate composite failure criteria; and (3) recommend a screening test method. Variables studied included fiber type, matrix toughness, lamination manufacturing process, and intraply hybridization. The laminates found to have the lowest notch sensitivity were manufactured using automated tow placement. This suggests a possible relationship between the stress distribution and repeatable levels of material inhomogeneity that are larger than found in traditional tape laminates. Laminates with the highest notch sensitivity consisted of toughened matrix materials that were resistant to a splitting phenomena that reduces stress concentrations in major load bearing plies. Parameters for conventional fracture criteria were found to increase with crack length for the smallest notch sizes studied. Most material and laminate combinations followed less than a square root singularity for the largest crack sizes studied. Specimen geometry, notch type, and notch size were evaluated in developing a screening test procedure. Traitional methods of correcting for specimen finite width were found to be lacking. Results indicate that a range of notch sizes must be tested to determine notch sensitivity. Data for a single small notch size (0.25 in. diameter) was found to give no indication of the sensitivity of a particular material and laminate layup to larger notch sizes.
Tension fracture of laminates for transport fuselage. Part 1: Material screening
Transport fuselage structures are designed to contain pressure following a large penetrating damage event. Application of composites to fuselage structures requires a data base and supporting analysis on tension damage tolerance. Tests with 430 fracture specimens were used to accomplish the following: (1) identify critical material and laminate variables affecting notch sensitivity, (2) evaluate composite failure criteria, and (3) recommend a screening test method. Variables studied included fiber type, matrix toughness, lamination manufacturing process, and intraply hybridization. The laminates found to have the lowest notch sensitivity were manufactured using automated tow placement. This suggests a possible relationship between the stress distribution and repeatable levels of material inhomogeneity that are larger than found in traditional tape laminates. Laminates with the highest notch sensitivity consisted of toughened matrix materials that were resistant to a splitting phenomena that reduces stress concentrations in load bearing plies. Parameters for conventional fracture criteria were found to increase with the crack length of the smallest notch sizes studied. Most materials and laminate combinations followed less than a square root singularity for the largest crack sizes studied. Specimen geometry, notch type, and notch size were evaluated in developing a screening test procedure. Results indicate that a range of notch sizes must be tested to determine notch sensitivity.
A Comprehensive Investigation of Active Learning Strategies for Conducting Anti-Cancer Drug Screening
It is well-known that cancers of the same histology type can respond differently to a treatment. Thus, computational drug response prediction is of paramount importance for both preclinical drug screening studies and clinical treatment design. To build drug response prediction models, treatment response data need to be generated through screening experiments and used as input to train the prediction models. In this study, we investigate various active learning strategies of selecting experiments to generate response data for the purposes of (1) improving the performance of drug response prediction models built on the data and (2) identifying effective treatments. Here, we focus on constructing drug-specific response prediction models for cancer cell lines. Various approaches have been designed and applied to select cell lines for screening, including a random, greedy, uncertainty, diversity, combination of greedy and uncertainty, sampling-based hybrid, and iteration-based hybrid approach. All of these approaches are evaluated and compared using two criteria: (1) the number of identified hits that are selected experiments validated to be responsive, and (2) the performance of the response prediction model trained on the data of selected experiments. The analysis was conducted for 57 drugs and the results show a significant improvement on identifying hits using active learning approaches compared with the random and greedy sampling method. Active learning approaches also show an improvement on response prediction performance for some of the drugs and analysis runs compared with the greedy sampling method.
Provider Perspectives: Identification and Follow-up of Infants who Are Deaf or Hard of Hearing
Objective Without timely screening, diagnosis, and intervention, hearing loss can cause significant delays in a child's speech, language, social, and emotional development. In 2019, Texas had nearly twice the average rate of loss to follow-up (LFU) or loss to documentation (LTD; i.e., missing documentation of services received) among infants who did not pass their newborn hearing screening compared to the United States overall (51.1 vs. 27.5%). We aimed to identify factors contributing to LFU/LTD among infants who do not pass their newborn hearing screening in Texas. Study Design Data were collected through semistructured qualitative interviews with 56 providers along the hearing care continuum, including hospital newborn hearing screening program staff, audiologists, primary care physicians, and early intervention (EI) program staff located in three rural and urban public health regions in Texas. Following recording and transcription of the interviews, we used qualitative data analysis software to analyze themes using a conventional content analysis approach. Results Frequently cited barriers included problems with family access to care, difficulty contacting patients, problems with communication between providers and referrals, lack of knowledge among providers and parents, and problems using the online reporting system. Providers in rural areas more often mentioned problems with family access to care and contacting families compared to providers in urban areas. Conclusion These findings provide insight into strategies that public health professionals and health care providers can use to work together to help further increase the number of children identified early who may benefit from EI services. Key Points
Thermal Environments and Margin Guidelines for NASA’s X-57 “Maxwell” Flight Demonstrator
NASA’s X-57 project includes development and flight demonstration of new electrified propulsion systems and equipment. The system components are designed to operate without active thermal management, which places increased emphasis on the ambient conditions as well as environmental stress screening for the newly designed equipment. Since the X-57 will not be operated outside of the Dryden Aeronautical Test Range at NASA’s Armstrong Flight Research Center, the X-57 team developed a series of reference atmospheres, described in this paper, based on the 2019 Edwards Range Reference Atmosphere to guide system development and testing. These four reference atmospheres include a standard day reference atmosphere that is identical to the 1976 U. S. Standard Atmosphere, a mean operational day atmosphere based on the mean 2019 Edwards Range Reference Atmosphere, and hot and cold day atmospheres based on the ±2σ yearly temperature variations in the Edwards Range Reference Atmosphere. As described herein, these reference atmospheres were then used to develop anticipated operational extremes for thermal cycle testing for the X-57 systems, which were developed from an amalgamation of two standards:SMC-S-016 and DO-160G. The project also adopted thermal margin guidance from SMC-S-016 to set requirements for the development of new electrified propulsion system components.
Computer-Aided Molecular Design of Bis-phosphine Oxide Lanthanide Extractants
Computer-aided molecular design and high-throughput screening of viable host architectures can significantly reduce the efforts in the design of novel ligands for efficient extraction of rare earth elements. This paper presents a computational approach to the deliberate design of bis-phosphine oxide host architectures that are structurally organized for complexation of trivalent lanthanides. Molecule building software, HostDesigner, was interfaced with molecular mechanics software, PCModel, providing a tool for generating and screening millions of potential R 2 (O)P-link-P(O)R 2 ligand geometries. The molecular mechanics ranking of ligand structures is consistent with both the solution-phase free energies of complexation obtained with density functional theory and the performance of known bis-phosphine oxide extractants. For the case where link is -CH 2 -, evaluation of the ligand geometry provides the first characterization of a steric origin for the ‘anomalous aryl strengthening’ effect. The design approach has identified a number of novel bis-phosphine oxide ligands that are better organized for lanthanide complexation than previously studied examples.
Automating Maneuvers: Considerations for Collision Avoidance
As more space operators implement large constellations of spacecraft, automating orbit maintenance maneuvers becomes a key feature of their operations concept to ensure that the workload is manageable. However the practice of performing a maneuver without sharing the plan with other nearby spacecraft causes a risk that two spacecraft will collide, not only destroying the spacecraft involved, but creating debris that will affect all other spacecraft using that orbit regime. In order to share the maneuver plan, a predicted ephemeris file containing the maneuver must be sent to a central authority to screen against predicted trajectories of all other on-orbit objects to determine where and when close approaches may occur that need to be mitigated. Currently the screening authority used by US operators is the 19th Space Defense Squadron. However the conjunction screening process in use by the 19th was developed over 30 years ago and was not designed with automation in mind, so screenings are performed once every 8 hours, meaning that spacecraft using automated maneuvering need to allow 16 hours to share their maneuver plan via the screening process. Many operators assume that automated maneuver planning must be real-time; however this time between planning and execution to allow for screening is possible if planned for during system design. In an effort to speed up the screening process, NASA has developed a prototype system for performing near-real-time screenings. This prototype system was necessitated to support the NASA Starling mission, a constellation of 4 cubesats that planned to fly at the same altitude as the SpaceX Starlink constellation, both performing automated maneuvering. Without screening of the planned maneuvers, the two constellations risked a collision. Once converted from a prototype to an operational system, this capability will greatly help smallsats, for example those that are planning to test propulsive capabilities, by allowing fast turnaround feedback to ensure safety form collision with other objects. This paper describes the existing CA process, the prototype real-time capability, and results from the experiment that tested the prototype.
Best practices mobile application for D and D KM-IT - 15712
The Deactivation and Decommissioning Knowledge Management Information Tool (D and D KM-IT) is the repository of useful information built specifically for D and D community. The knowledge provided by the D and D KM-IT is the experience and expertise gained by people within the field and fellow employees of the Department of Energy (DOE). This information has been the result of gathering, analyzing, storing, and sharing knowledge to help reduce time spent on discovering previously found data. In order to help in organizing all the data from all the professional contributors, the D and D KM-IT has been divided into 12 different modules. Each individual module pertains to a different area of information for users, such as vendor and technology information, collaboration tools, and even a hotline that contains problems posted by the users. Purpose: - Design and develop the module for the Best Practices on D and D KM-IT mobile platform deployed at https://m.dndkm.org; - The Best Practices mobile module should integrate with existing modules seamlessly; - Use the D and D KM-IT existing database to consume information for the mobile system. jQuery Mobile framework was used to develop Best Practices module for mobile devices. jQuery Mobile framework provides support for responsive web design (RWD). RWD allows adaptation of the layout and user interface of web sites and web apps to different device resolutions, screen densities, and views. UI design was implemented with three fundamental elements: CSS media queries, An adaptable grid, Flexible images and media. Advantages/benefits: - A responsive web design adapts to any-sized screen / resolution and orientation view; - ASP.NET compatible which allows the D and D KM-IT database to support all platforms accessing the system; - Navigating pages is more bandwidth efficient by refreshing data in small section with Ajax instead of reloading the entire page; - Multiple parts of a page can perform different tasks resulting in improved user's experience. Results: - Mobile system is accessible on compatible devices running Android, Apple, Blackberry, Palm, and Windows devices; - Best Practices searches through Characterization, Decontamination, Dismantlement, Material Disposition, and Worker Safety; - Keyword search is enabled for the best practices that are available on both the desktop and mobile systems - Documents are formatted into a PDF file format to ensure compatibility on any device. Conclusion: - Fully integrated with the desktop Best Practices module and displays documents that are uploaded on web platform; - Fast-loading with D and D KM-IT mobile system and downloadable documents; - Responsive design which gives the same user experience when either viewed on smart phone or tablet.
Study of extraterrestrial disposal of radioactive wastes. Part 2: Preliminary feasibility screening study of extraterrestrial disposal of radioactive wastes in concentrations, matrix materials, and containers designed for storage on earth
The results are reported of a preliminary feasibility screening study for providing long-term solutions to the problems of handling and managing radioactive wastes by extraterrestrial transportation of the wastes. Matrix materials and containers are discussed along with payloads, costs, and destinations for candidate space vehicles. The conclusions reached are: (1) Matrix material such as spray melt can be used without exceeding temperature limits of the matrix. (2) The cost in mills per kw hr electric, of space disposal of fission products is 4, 5, and 28 mills per kw hr for earth escape, solar orbit, and solar escape, respectively. (3) A major factor effecting cost is the earth storage time. Based on a normal operating condition design for solar escape, a storage time of more than sixty years is required to make the space disposal charge less than 10% of the bus-bar electric cost. (4) Based on a 10 year earth storage without further processing, the number of shuttle launches required would exceed one per day.
Gapped metals as thermoelectric materials revealed by high-throughput screening
The typical strategy to design high performance thermoelectric materials is to dope a semiconducting material until optimal properties are obtained. However, some known thermoelectric materials such as La 3 Te 4 , Mo 3 Sb 7 , Yb 14 MnSb 11 , and NbCoSb are actually gapped metals,i.e., their band structure displays a gap slightly above or below the band crossed by the Fermi level. This key feature makes these metals comparable to degenerate semiconductors and thus suitable for thermoelectric applications. In this work, we perform a computational high-throughput search for such gapped metals exhibiting attractive thermoelectric properties. Several thousands of metals are found to present this key feature, and about one thousand of them show decent thermoelectric properties as evaluated by a computed zT. We present the different chemistry of gapped metals we discovered such as clathrates, Chevrel phases, or transition metal dichalcogenides and discuss their previous studies as thermoelectric and their potential as new thermoelectric materials.
Rapid mix concepts for low emission combustors in gas turbine engines
NASA LeRC has identified the Rich burn/Quick mix/Lean burn (RQL) combustor as a potential gas turbine combustor concept to reduce NOx emissions in High Speed Civil Transport (HSCT) aircraft. To demonstrate reduced NOx levels, NASA LeRC soon will test a flametube version of an RQL combustor. The critical technology needed for the RQL combustor is a method of quickly mixing combustion air with rich burn gases. Two concepts were proposed to enhance jet mixing in a circular cross-section: the Asymmetric Jet Penetration (AJP) concept; and the Lobed Mixer (LM) concept. In Phase 1, two preliminary configurations of the AJP concept were compared with a conventional 12-jet radial-inflow slot design. The configurations were screened using an advanced 3-D Computational Fluid Dynamics (CFD) code named REFLEQS. Both non-reacting and reacting analyses were performed. For an objective comparison, the conventional design was optimized by parametric variation of the jet-to-mainstream momentum flux (J) ratio. The optimum J was then employed in the AJP simulations. Results showed that the three-jet AJP configuration was superior in overall mixedness compared to the conventional design. However, in regards to NOx emissions, the AJP configuration was inferior. The higher emission level for AJP was caused by a single hot spot located in the wake of the central jet as it entered the combustor. Ways of maintaining good mixedness while eliminating the hot spot were identified for Phase 2 study. Overall, Phase 1 showed the viability of using CFD analyses to evaluate quick-mix concepts. A high probability exists that advancing mixing concepts will reduce NOx emissions in RQL combustors, and should be explored in Phase 2, by parallel numerical and experimental work.
Mylar film eliminates silk screening of equipment panels
Equipment panel designs and nomenclature are photographed on clear Mylar film to permit fast and inexpensive panel redesigns and revisions and to eliminate the silk screen process. The film is coated with an adhesive and impressed on the panel. For revisions, the film is easily peeled off and replaced.
Automated AI-driven Molecular Design for Therapeutic Discovery
In recent years, artificial intelligence and machine learning (AI/ML) approaches have revolutionized the process of designing new therapeutics, enabling scientists to rapidly respond to emerging threats from various pathogens. A prime example is the SARS-CoV-2 main protease, a key target for the development of antiviral inhibitors. In this study, we employed a novel, integrated approach that combines AI-driven iterative design of inhibitor candidates, screening based on physio-chemical properties and toxicity, physics-based computational modeling of protein-inhibitor interactions, and AI-assisted analysis of Native MS biophysical assay and characterization of designed candidates. Our deep learning 3D-scaffold model, which uses an input scaffold as a starting point, generated tens of thousands of compounds while preserving the key scaffold. To optimize these candidates, we calculated a comprehensive set of 136 descriptors, including both 2D and 3D molecular features, for compounds targeting the SARS-CoV-2 Main protease (Mpro) and a neurodegenerative disease-associated protein, cyclophilin (Cyp). The generated compounds were initially filtered based on their properties and then ranked according to their predicted binding affinity using our automated modeling and ML methods. Experimental validation of the Mpro candidates showing inhibitory activity demonstrates that our workflow can expedite the therapeutic discovery.