Search NASA⌕ Search

SEARCH · Search NASA

Results for “rational design”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Rational design of a genetically encoded NMR zinc sensor

Elucidating the biochemical roles of the essential metal ion, Zn 2+ , motivates detection strategies that are sensitive, selective, quantitative, and minimally invasive in living systems. Fluorescent probes have identified Zn 2+ in cells but complementary approaches employing nuclear magnetic resonance (NMR) are lacking. Recent studies of maltose binding protein (MBP) using ultrasensitive 129 Xe NMR spectroscopy identified a switchable salt bridge which causes slow xenon exchange and elicits strong hyperpolarized 129 Xe chemical exchange saturation transfer (hyper-CEST) NMR contrast. To engineer the first genetically encoded, NMR-active sensor for Zn 2+ , we converted the MBP salt bridge into a Zn 2+ binding site, while preserving the specific xenon binding cavity. The zinc sensor (ZS) at only 1 μM achieved ‘turn-on’ detection of Zn 2+ with pronounced hyper-CEST contrast. This made it possible to determine different Zn 2+ levels in a biological fluid via hyper-CEST. ZS was responsive to low-micromolar Zn 2+ , only modestly responsive to Cu 2+ , and nonresponsive to other biologically important metal ions, according to hyper-CEST NMR spectroscopy and isothermal titration calorimetry (ITC). Protein X-ray crystallography confirmed the identity of the bound Zn 2+ ion using anomalous scattering: Zn 2+ was coordinated with two histidine side chains and three water molecules. Penta-coordinate Zn 2+ forms a hydrogen-bond-mediated gate that controls the Xe exchange rate. Metal ion binding affinity, 129 Xe NMR chemical shift, and exchange rate are tunable parameters via protein engineering, which highlights the potential to develop proteins as selective metal ion sensors for NMR spectroscopy and imaging.

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

Exploring solvation structure and transport behavior for rational design of advanced electrolytes for next generation of lithium batteries

The efficacy of electrolytes significantly affects battery performance, leading to the development of several strategies to enhance them. Despite this, the understanding of solvation structure remains inadequate. It is imperative to understand the structure–property–performance relationship of electrolytes using diverse techniques. Here, this review explores the recent advancements in electrolyte design strategies for high capacity, high-voltage, wide-temperature, fast-charging, and safe applications. To begin, the current state-of-the-art electrolyte design directions are comprehensively reviewed. Subsequently, advanced techniques and computational methods used to understand the solvation structure are discussed. Additionally, the importance of high-throughput screening and advanced computation of electrolytes with the help of machine learning is emphasized. Finally, future horizons for studying electrolytes are proposed, aimed at improving battery performance and promoting their application in various fields by enhancing the microscopic understanding of electrolytes.

25 ENERGY STORAGE↗
DOE OSTI2024

Rational design of efficient defect-based quantum emitters

Single-photon emitters are an essential component of quantum networks, and defects or impurities in semiconductors are a promising platform to realize such quantum emitters. Here, we present a model that encapsulates the essential physics of coupling to phonons, which governs the behavior of real single-photon emitters, and critically evaluate several approximations that are commonly utilized. Emission in the telecom wavelength range is highly desirable, but our model shows that nonradiative processes are greatly enhanced at these low photon energies, leading to a decrease in efficiency. Our results suggest that reducing the phonon frequency is a fruitful avenue to enhance the efficiency.

Optics↗
DOE OSTI2023

Rational design of Lewis base molecules for stable and efficient inverted perovskite solar cells

Lewis base molecules that bind undercoordinated lead atoms at interfaces and grain boundaries (GBs) are known to enhance the durability of metal halide perovskite solar cells (PSCs). Using density functional theory calculations, we found that phosphine-containing molecules have the strongest binding energy among members of a library of Lewis base molecules studied herein. Experimentally, we found that the best inverted PSC treated with 1,3-bis(diphenylphosphino)propane (DPPP), a diphosphine Lewis base that passivates, binds, and bridges interfaces and GBs, retained a power conversion efficiency (PCE) slightly higher than its initial PCE of ~23% after continuous operation under simulated AM1.5 illumination at the maximum power point and at ~40°C for >3500 hours. DPPP-treated devices showed a similar increase in PCE after being kept under open-circuit conditions at 85°C for >1500 hours.

14 SOLAR ENERGY↗
DOE OSTI2025

Maturing Rational Design Methodologies and Industry Consensus Engineering Standards: Critical Fastened Joints - Solar PV Industry

Critical structural joints can be seen throughout a solar array and are called upon to secure modules and keep racking assembled and able to resist large demands from winds and snow loads. In the relatively new and fast-growing solar PV industry, the important role these hardware assemblies (e.g. clips, clamps, bolts, nuts, washers) play is not well understood by product designers. Failures with critical structural joints are surprisingly common and point to the need for maturing the engineering and assembly of these joints. The wide variety of design concepts (Figure 2&2) demonstrate interesting and innovative ideas but are lacking the basics of fastener engineering seen in matured industries (e.g. transportation, buildings). Complicating the maturing process for critical structural joints is that they are one component in rack supporting structures that exhibits a systems behavior; each component will affect the other and play a key role in maintaining structural integrity. When wind loads the surface of a module, the underlying racking members deflect and twist which in turn imparts forces back into the joints and into the mounted modules. Often, these supporting rack structures exhibit high deflections and low natural frequencies which amplify the demands placed into the joints even in moderate winds. Current engineering practices and associated structural conventions view solar racking support structures as they would a high mass building that exhibit more static behaviors in wind events. Solar structures are unique from high mass buildings and require the development of solar specific industry engineering consensus standards.

14 SOLAR ENERGY↗
DOE OSTI2024

Rational Design of High-Performing Electrodes in Energy Storage Devices

Our approach in this project is to control conductivities of different ions by modulating the pore sizes in MOFs as sulfur hosts in cathodes. To validate our hypothesis that controlling the pore size of MOFs can effectively prevent LiPSs shuttling while allowing sufficient Li ion transport, which will ensure electrochemical cycling performance, we performed molecular dynamics (MD) simulations using a series of UiO MOFs with different linker sizes including LiPSs and electrolyte components (1M LiTFSI in DME/DOL 1:1 volume) in pores. Specifically, UiO-66, UiO-67, and UiO-68 are Zr-based MOFs with a linker length of 5.67 Å, 10.07 Å, and 14.35 Å, respectively, leading to different pore diameters of 8.4 Å, 12.8 Å, and 17.8 Å. We calculated the mean-squared displacements of Li and LiPS from MD simulations at 300 K for 50 ns or over to assess their mobility in MOFs.

25 ENERGY STORAGE↗
DOE OSTI2024

A Bottom-Up Approach to Rational Design of Crystalline Materials: Investigation of Vibronic Coherences Underlying Exciton Dynamics in Semiconductors

In this project we uncovered structure-function relationships of donor-acceptor co-crystals used to develop next-generation optoelectronic devices. Unraveling the photodynamics of molecular crystalline materials poses many challenges for spectroscopy due to broad, overlapping features representing numerous underlying dynamical processes. This leads researchers to make many assumptions about the dynamics of a system in choosing an appropriate kinetic fitting model. Computationally, electronic structure methods are either prohibitively expensive or underdeveloped for computing the excited state structure of molecular materials, especially states that exhibit charge transfer. Researchers must therefore perform calculations of excited electronic states using truncated models of molecular materials. Here we present a joint experimental-theoretical approach to bridging the gap between the photodynamics of a molecular material and its constituent molecules. We focus our efforts on quantifying the timescales and mechanisms of photoexcitation in donor-acceptor co-crystals and donor-acceptor dimers where the lowest-lying excited state is characterized by charge transfer from the donor to the acceptor. We employ ultrafast UV pump, UV-Vis probe transient absorption spectroscopy to unravel the time-resolved spectroscopic signatures of the photodynamics in both the crystalline material and donor-acceptor dimers in solution. We perform electronic structure and excited state dynamics calculations of the dimers to inform kinetic fitting models and assign the spectral features. The photodynamics of the crystal vs. dimer systems have many similarities, enabling unprecedented insights into the formation and evolution of charge transfer excitons in the crystalline systems.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Rationally Designed Lithium Ion Batteries Towards Displacing Internal Combustion Engines

Group14 Technologies is leading a word-class team composed of Cabot Corporation, Silatronix, Arkema, Pacific Northwest National Laboratories, and Farasis Energy to research, fabricate, test and demonstrate lithium-ion batteries (LIB) implementing ≥30% silicon-carbon (Si-C) composite anode material achieving aggressive next generation automotive energy targets.

25 ENERGY STORAGE↗