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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 883 records · Page 49
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Graphic statics and their potential for digital design and fabrication with concrete

The paper describes the influence of the lower bound theorem of theory of plasticity on the design of structures during the last 70 years. Starting with the fundamental theorems developed in the middle of the last century, the influence of rigid plastic (discontinuous) stress fields on the design of reinforced beam, wall, slab and shell structures is worked out. The potential of graphic statics for digital design and fabrication is illustrated by the results of several research projects on form finding and design of reinforced concrete structures carried out during the last decade. It is shown that the design methods allow for simultaneous considerations about structure and architecture. This leads to leaner structure and reduced material consumption. However, while a current limitation of manufacturing objects in these ''nonstandard'' shapes is presently cost limiting, digital fabrication may change this and open a much greater scope for the use and application of graphic statics in a near future.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Evaluation of photovoltaic materials within the Cu-Sn-S family

Next-generation thin film solar cell technologies require earth abundant photovoltaic absorber materials. Here we demonstrate an alternative approach to design of such materials, evaluating candidates grouped by constituent elements rather than underlying crystal structures. As an example, we evaluate thermodynamic stability, electrical transport, electronic structure, optical and defect properties of Cu-Sn-S candidates using complementary theory and experiment. We conclude that Cu{sub 2}SnS{sub 3} avoids many issues associated with the properties of Cu{sub 4}SnS{sub 4}, Cu{sub 4}Sn{sub 7}S{sub 16}, and other Cu-Sn-S materials. This example demonstrates how this element-specific approach quickly identifies potential problems with less promising candidates and helps focusing on the more promising solar cell absorbers.

14 SOLAR ENERGY↗
DOE OSTI2013

Protein design by fusion: implications for protein structure prediction and evolution

Domain fusion is a useful tool in protein design. Here, the structure of a fusion of the heterodimeric flagella-assembly proteins FliS and FliC is reported. Although the ability of the fusion protein to maintain the structure of the heterodimer may be apparent, threading-based structural predictions do not properly fuse the heterodimer. Additional examples of naturally occurring heterodimers that are homologous to full-length proteins were identified. These examples highlight that the designed protein was engineered by the same tools as used in the natural evolution of proteins and that heterodimeric structures contain a wealth of information, currently unused, that can improve structural predictions.

Skorupka, Katarzyna↗
DOE OSTI2023

De novo design of small beta barrel proteins

Small beta barrel proteins are attractive targets for computational design because of their considerable functional diversity despite their very small size (<70 amino acids). However, there are considerable challenges to designing such structures, and there has been little success thus far. Because of the small size, the hydrophobic core stabilizing the fold is necessarily very small, and the conformational strain of barrel closure can oppose folding; also intermolecular aggregation through free beta strand edges can compete with proper monomer folding. Here, we explore the de novo design of small beta barrel topologies using both Rosetta energy–based methods and deep learning approaches to design four small beta barrel folds: Src homology 3 (SH3) and oligonucleotide/oligosaccharide-binding (OB) topologies found in nature and five and six up-and-down-stranded barrels rarely if ever seen in nature. Both approaches yielded successful designs with high thermal stability and experimentally determined structures with less than 2.4 Å rmsd from the designed models. Using deep learning for backbone generation and Rosetta for sequence design yielded higher design success rates and increased structural diversity than Rosetta alone. The ability to design a large and structurally diverse set of small beta barrel proteins greatly increases the protein shape space available for designing binders to protein targets of interest.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2017

Design, Synthesis, Biological Evaluation, and X-ray Studies of HIV-1 Protease Inhibitors with Modified P2' Ligands of Darunavir

The structure–based design, synthesis, and biological evaluation of a series of nonpeptidic HIV–1 protease inhibitors with rationally designed P2' ligands are described. The inhibitors are designed to enhance backbone binding interactions, particularly at the S2' subsite. Synthesis of inhibitors was carried out efficiently. The stereochemistry of alcohol functionalities of the P2' ligands was set by asymmetric reduction of the corresponding ketone using (R,R)– or (S,S)–Noyori catalysts. A number of inhibitors displayed very potent enzyme inhibitory and antiviral activity. Inhibitors 3g and 3h showed enzyme Ki values of 27.9 and 49.7 pm and antiviral activity of 6.2 and 3.9 nm, respectively. These inhibitors also remained quite potent against darunavir–resistant HIV–1 variants. In conclusion, an X–ray structure of inhibitor 3g in complex with HIV–1 protease revealed key interactions in the S2' subsite.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2015

Tip-induced domain growth on the non-polar cuts of lithium niobate single-crystals

Currently ferroelectric materials with designed domain structures are considered as a perspective material for new generation of photonic, data storage and data processing devices. Application of external electric field is the most convenient way of the domain structure formation. Lots of papers are devoted to investigation of the domain kinetics on polar surface of crystals while the forward growth remains one of the most mysterious stages due to lack of experimental methods allowing to study it. Here we performed tip-induced polarization reversal on X- and Y-non-polar cuts in single-crystal of congruent lithium niobate allows us to study the forward growth with high spatial resolution. The revealed difference in the shape and length of domains induced on X- and Y-cuts is beyond previously developed theoretical approaches used for the theoretical consideration of the domains growth at non-polar ferroelectric surfaces. Lastly, to explain experimental results we used kinetic approach with anisotropy of screening efficiency along different crystallographic directions.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Design and Optimization of Structured Multi-Functional Trapping Catalysts for Conversion of Hydrocarbons and NOx from Diesel and Advanced Combustion Engines

Oxides of nitrogen in the form of nitric oxide (NO) and nitrogen dioxide (NO 2 ) commonly referred to as NOx, is one of the two chemical precursors that lead to ground-level ozone, a ubiquitous air pollutant in urban areas. A major source of NOx is generated by equipment and vehicles powered by diesel engines, which have a combustion exhaust that contains NOx in the presence of excess O 2 . Vehicular emission control catalysts are ineffective in eliminating CO, hydrocarbons, and NOx during engine cold-start when exhaust temperatures are below 200°C. The objective of the project was to develop and demonstrate a multi-functional, catalyzed trap that enables vehicles with advanced combustion strategies to meet Tier 3 emissions standards while achieving the 150 °C challenge for sustained co-oxidation of HCs and CO and ≥90% NO trapping and release during warmup. Specifically, the multi-functional Lean HC+NOx (LHCNT) was developed for application in the exhaust aftertreatment of conventional diesel engines and engines having low temperature combustion (LTC) regimes. Activities included the design and synthesis of adsorbents and catalysts, screening and evaluation. Passive NOx absorbers (PNA), hydrocarbon (HC) traps, and oxidation catalysts (OC) were evaluated for use in series or as integrated devices. Predictive tools were developed utilizing the characterization and analysis of these materials, and an emission system was designed and optimized utilizing the catalyst systems. Microkinetic models were developed for the PNA for the simple NO-only feed and complex feed containing CO, H 2 , and model hydrocarbons (ethylene and dodecane). A first-principles, mechanistic-based model of the PNA was developed which utilized molecular-scale estimates (density functional theory) of energy barriers, mechanistic-based kinetics and realistic treatments of the flow and transport processes. Two new oxidation catalysts were developed (PdCu alloy, mixed copper-ceria-cobalt oxide), both of which significantly lessened the detrimental inhibition by CO on hydrocarbon and NO oxidation. A method for lessening the detrimental impact of CO on PNA activity was developed that involves use of an oxidation catalyst upstream of the PNA. The SwRI Ectolab TM burner system was applied to evaluate the baseline PNA material and confirmed performance comparable to the benchflow PNA studies using simulated exhaust. Spatially-resolved mass spectrometry (SpaciMS) was used to measure the transient spatial profiles of reacting species spanning the length of a three-function LHCNT containing PNA, HCT, and OC. The findings from this study provide diesel vehicle and catalyst companies valuable information to develop more cost effective emission control catalysts which helps to expand the use of more fuel efficient diesel power. The fundamental modeling and experimental tools and findings from this project can be applied to catalyst technologies used in the energy and chemical industries. The project led to 14 publications in the peer-reviewed literature with 2 additional currently under review. Finally, the project also led to training of several doctoral students who were placed in research jobs in industry and academia. Specifically, Mugdha Ambast (UH) has joined Cummins, Kevin Gu (UVa) has joined GM, and Abhay Gupta (UH) is to join Caterpillar.

02 PETROLEUM↗
DOE OSTI2022

Design and Optimization of Structured Multi-Functional Trapping Catalysts for Conversion of Hydrocarbons and NOx from Diesel and Advanced Combustion Engines

Oxides of nitrogen in the form of nitric oxide (NO) and nitrogen dioxide (NO 2 ) commonly referred to as NOx, is one of the two chemical precursors that lead to ground-level ozone, a ubiquitous air pollutant in urban areas. A major source of NOx is generated by equipment and vehicles powered by diesel engines, which have a combustion exhaust that contains NOx in the presence of excess O 2 . Vehicular emission control catalysts are ineffective in eliminating CO, hydrocarbons, and NO x during engine cold-start when exhaust temperatures are below 200°C. The objective of the project was to develop and demonstrate a multi-functional, catalyzed trap that enables vehicles with advanced combustion strategies to meet Tier 3 emissions standards while achieving the 150 °C challenge for sustained co-oxidation of HCs and CO and ≥90% NO trapping and release during warmup. Specifically, the multi-functional Lean HC+NOx (LHCNT) was developed for application in the exhaust aftertreatment of conventional diesel engines and engines having low temperature combustion (LTC) regimes. Activities included the design and synthesis of adsorbents and catalysts, screening and evaluation. Passive NOx absorbers (PNA), hydrocarbon (HC) traps, and oxidation catalysts (OC) were evaluated for use in series or as integrated devices. Predictive tools were developed utilizing the characterization and analysis of these materials, and an emission system was designed and optimized utilizing the catalyst systems. Microkinetic models were developed for the PNA for the simple NO-only feed and complex feed containing CO, H 2 , and model hydrocarbons (ethylene and dodecane). A first-principles, mechanistic-based model of the PNA was developed which utilized molecular-scale estimates (density functional theory) of energy barriers, mechanistic-based kinetics and realistic treatments of the flow and transport processes. Two new oxidation catalysts were developed (PdCu alloy, mixed copper-ceria-cobalt oxide), both of which significantly lessened the detrimental inhibition by CO on hydrocarbon and NO oxidation. A method for lessening the detrimental impact of CO on PNA activity was developed that involves use of an oxidation catalyst upstream of the PNA. The SwRI Ectolab TM burner system was applied to evaluate the baseline PNA material and confirmed performance comparable to the benchflow PNA studies using simulated exhaust. Spatially-resolved mass spectrometry (SpaciMS) was used to measure the transient spatial profiles of reacting species spanning the length of a three-function LHCNT containing PNA, HCT, and OC. The findings from this study provide diesel vehicle and catalyst companies valuable information to develop more cost effective emission control catalysts which helps to expand the use of more fuel efficient diesel power. The fundamental modeling and experimental tools and findings from this project can be applied to catalyst technologies used in the energy and chemical industries. The project led to 14 publications in the peer-reviewed literature with 2 additional currently under review. Finally, the project also led to training of several doctoral students who were placed in research jobs in industry and academia. Specifically, Mugdha Ambast (UH) has joined Cummins, Kevin Gu (UVa) has joined GM, and Abhay Gupta (UH) is to join Caterpillar.

42 ENGINEERING↗
DOE OSTI2016

The structure and band gap design of high Si doping level Ag{sub 1−x}Ga{sub 1−x}Si{sub x}Se{sub 2} (x=1/2)

Ag{sub 1−x}Ga{sub 1−x}Si{sub x}Se{sub 2} solutions with high Si doping level (x=1/2) are considered and new compound AgGaSiSe{sub 4} has been synthesized. It crystallizes in space group Aea2 and possesses very long axis of a=63.06(1)Å. The three-dimensional framework in AgGaSiSe{sub 4} is composed of AgSe{sub 3} trigonal planar units, AgSe{sub 4} tetrahedra and MSe{sub 4}(M=Si, Ga) tetrahedra. AgGaSiSe{sub 4} is a congruently melting compound with the melt temperature of 759 °C. The diffuse reflectance measurements reveal the band gap of 2.63 eV in AgGaSiSe{sub 4} and the value is 0.33 eV larger than that of Ag{sub 3}Ga{sub 3}SiSe{sub 8} (2.30 eV). - Graphical abstract: The Ag{sub 1−x}Ga{sub 1−x}Si{sub x}Se{sub 2} with high Si doping level (x=1/2) has been studied and the new compound AgGaSiSe{sub 4} was synthesized for the first time. AgGaSiSe{sub 4} crystallizes in a new structure type in space group Aea2 and adopts a three-dimensional framework consisting of AgSe{sub 3} trigonal planar units, AgSe{sub 4} tetrahedra and MSe{sub 4} (M=Si, Ge) tetrahedra. Display Omitted - Highlights: • Study of Ag{sub 1−x}Ga{sub 1−x}Si{sub x}Se{sub 2} with high Si doping level (x=1/2). • Successful synthesis of new compound named AgGaSiSe{sub 4}. • AgGaSiSe{sub 4} crystallizes in space group Aea2 and adopts a three-dimensional framework. • The energy band gap of AgGaSiSe{sub 4} is enlarged compared with Ag{sub 3}Ga{sub 3}SiSe{sub 8}.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Designing Antifouling and Antimicrobial Interfaces: Structural Characterization using CryoEM, Automated Microscopy, and AI Image Segmentation

The design of functionalized surfaces for interactions with biological systems is critical across sectors such as healthcare, energy, and agriculture. Tailoring materials for specific applications, such as antifouling and antimicrobial surfaces, demands a comprehensive understanding of topology and chemistry across multiple length and time scales on both biological and materials systems. This work presents the development and characterization of nanostructured surfaces with controlled topographies and chemistries that enhance bacterial membrane disruption, reduce biofilm formation, and improve antimicrobial and antifouling capabilities. Two specific use cases will be presented - the use of cellulose nanocrystals (CNCs) for bacterial growth inhibition and the development of antifouling surfaces to prevent protein and bacterial adsorption [1-4]. By leveraging large language models (LLMs) for image segmentation and training [5], we enable automated analysis of terabyte-scale cryogenic electron microscopy (cryoEM) datasets. This analysis provides statistical insights into the biotic/abiotic interface and facilitates automated electron microscopy experiments to mitigate time and dose. The integration of cryogenic electron tomography (cryoET) and cryogenic focused ion beam (cryoFIB) milling enables high-resolution, near-native-state imaging and 3D reconstructions of bio/material interfaces [6]. Orthogonal characterization techniques and computational modeling further enhances our understanding, offering a robust platform for the design and optimization of next-generation functional surfaces [7].

Williams, Alexis [ORNL] (ORCID:0000000252835822)↗
DOE OSTI2018

Structure-guided Discovery of Dual-recognition Chemibodies

Small molecules and antibodies each have advantages and limitations as therapeutics. Here, we present for the frst time to our knowledge, the structure-guided design of “chemibodies” as small molecule-antibody hybrids that ofer dual recognition of a single target by both a small molecule and an antibody, using DPP-IV enzyme as a proof of concept study. Biochemical characterization demonstrates that the chemibodies present superior DPP-IV inhibition compared to either small molecule or antibody component alone. We validated our design by successfully solving a co-crystal structure of a chemibody in complex with DPP-IV, confrming specifc binding of the small molecule portion at the interior catalytic site and the Fab portion at the protein surface. The discovery of chemibodies presents considerable potential for novel therapeutics that harness the power of both small molecule and antibody modalities to achieve superior specifcity, potency, and pharmacokinetic properties.

59 BASIC BIOLOGICAL SCIENCES↗