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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 937 records · Page 52
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

RayStation: External beam treatment planning system

RaySearch Laboratories is a world leader in the field of advanced software and creator of the RayStation treatment planning system for radiation therapy. The aim with RayStation is to deliver an unmatched user experience and leading functionality. Unique features described here include multiatlas based autosegmentation for contouring, deformable registration with 2 different algorithms, multicriteria optimization, Plan Explorer, fallback planning, ultrafast computation speed, and 4-dimensional (4D) adaptive radiation therapy. RayStation can be used to plan for electrons and photons on traditional linacs, for protons on various delivery systems, and for Accuray's helical TomoTherapy system. This paper describes some of these modalities, with reference to clinical cases and including descriptions of the impact on workflow.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2021

Gene commander in the trash heap: Transcriptional regulation and ubiquitination modification mediated by RNF6 in carcinogenesis

Highlights: • Reveal the dysregulation of RNF6 in cancer. • Describe the molecular function of RNF6. • Summarize the molecular mechanism mediated by RNF6. RING finger protein 6 (RNF6), a RING finger protein, has been identified as a potential tumor promoter in several cancers. However, the exact mechanism of RNF6 in cancer remains elusive. As in various diseases, RNF6 may be involved in regulating cell growth, cell proliferation, invasion, cell cycle progression, apoptosis and cell adhesion through E3 ligase-mediated ubiquitination. Thus, the research on RNF6 is mainly focused on the ubiquitination of RNF6 in recent years. This article summarizes the role of RNF6 ubiquitination in various physiological and pathological mechanisms, such as Akt/mTOR signaling pathway, Wnt/β-catenin pathway, RNF6/ERα/Bcl-xL axis, and provides knowledge and understanding for the treatment of diseases.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2026

The Explosive Hazards of Icosahedral Carboranes and Dodecaborate with Common Oxidizers and Salts

Carboranes find use in a wide variety of applications ranging from specialty catalysts to medicinal uses. Certain functionalized carboranes are described as explosive materials, although their nonfunctionalized precursors are regarded as inherently stable and not explosive. Herein, we report new findings on the sensitization of nonfunctionalized 12-vertex ortho-, meta-, and para-carboranes as well as dodecaborate in physical mixtures with several common inorganic salts. These mixtures were evaluated for explosive properties with drop hammer impact tests, friction tests, and differential scanning calorimetry thermal gravimetric analysis (DSC-TGA). Results indicate explosive sensitization to mechanical stimuli for the nonfunctionalized carboranes tested with a wide variety of inorganic salts, especially oxidizers. Sensitization of these compounds has not previously been reported, and raising awareness to the broader scientific community on this matter is warranted, especially as several of the mixtures evaluated are more sensitive to mechanical stimuli than primary explosives such as lead azide or pentaerythritol tetranitrate.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Data-Driven Many-Body Models for Molecular Fluids: CO 2 /H 2 O Mixtures as a Case Study

In this study, we extend the scope of the many-body TTM-nrg and MB-nrg potential energy functions (PEFs), originally introduced for halide ion–water and alkali-metal ion–water interactions, to the modeling of carbon dioxide (CO2) and water (H2O) mixtures as prototypical examples of molecular fluids. Both TTM-nrg and MB-nrg PEFs are derived entirely from electronic structure data obtained at the coupled cluster level of theory and are, by construction, compatible with MB-pol, a many-body PEF that has been shown to accurately reproduce the properties of water. Although both TTM-nrg and MB-nrg PEFs adopt the same functional forms for describing permanent electrostatics, polarization, and dispersion, they differ in the representation of short-range contributions, with the TTM-nrg PEFs relying on conventional Born–Mayer expressions and the MB-nrg PEFs employing multidimensional permutationally invariant polynomials. By providing a physically correct description of many-body effects at both short and long ranges, the MB-nrg PEFs are shown to quantitatively represent the global potential energy surfaces of the CO 2 –CO 2 and CO 2 –H 2 O dimers and the energetics of small clusters, as well as to correctly reproduce various properties in both gas and liquid phases. Furthermore, building upon previous studies of aqueous systems, our analysis provides further evidence for the accuracy and efficiency of the MB-nrg framework in representing molecular interactions in fluid mixtures at different temperature and pressure conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Decoherence in Molecular Electron Spin Qubits: Insights from Quantum Many-Body Simulations

Quantum states are described by wave functions whose phases cannot be directly measured, but which play a vital role in quantum effects such as interference and entanglement. The loss of the relative phase information, termed decoherence, arises from the interactions between a quantum system and its environment. Decoherence is perhaps the biggest obstacle on the path to reliable quantum computing. Here we show that decoherence occurs even in an isolated molecule although not all phase information is lost via a theoretical study of a central electron spin qubit interacting with nearby nuclear spins in prototypical magnetic molecules. The residual coherence, which is molecule-dependent, provides a microscopic rationalization for the nuclear spin diffusion barrier proposed to explain experiments. The contribution of nearby molecules to the decoherence has a non-trivial dependence on separation, peaking at intermediate distances. Molecules that are far away only affect the long-time behavior. Because the residual coherence is simple to calculate and correlates well with the coherence time, it can be used as a descriptor for coherence in magnetic molecules. This work will help establish design principles for enhancing coherence in molecular spin qubits and serve to motivate further theoretical work

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Effect of Functional and Electron Correlation on the Structure and Spectroscopy of the Al 2 O 3 (001)–H 2 O Interface

Oxide–water interfaces are ubiquitous, with many applications in industry and the environment, yet there is a great deal of controversy over their properties and microscopic structure. This controversy stems, in part, from the unique H-bond networks formed at different surface terminations and mineral compositions. Density functional theory simulations of these interfaces require an accurate description of both the oxide mineral and water in diverse H-bond environments. Thus, herein we simulate the Al 2 O 3 (001)–H 2 O interface using the PBE, PBE-TS, RPBE, SCAN, and HSE06-TS functionals to determine how calculated interfacial properties depend on the choice of functional. We find that the structure of the first few layers of water at the surface is determined by electron correlation in a way that cannot be approximated using semiemipirical van der Waals corrections. Of the functionals investigated, we find that SCAN yields the most accurate interfacial structure, dynamics, and sum frequency generation spectrum. Furthermore, SCAN leads to a reduction in the order of the 2D H-bond network of water at the alumina surface predicted by GGA functionals, leading to a significant decrease in the anisotropy of the diffusion coefficient at the surface. We emphasize the importance of using a functional which accurately describes electron correlation for more complex oxides, such as transition-metal oxides, where electron correlation may play an even greater role in determining the structure and dynamics of the oxide–water interface.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Identifying Water–Anion Correlated Motion in Aqueous Solutions through Van Hove Functions

Electrolyte solutions are ubiquitous in materials in daily use and in biological systems. However, the understanding of their molecular and ionic dynamics, particularly those of their correlated motions, are elusive despite extensive experimental, theoretical, and numerical studies. Here we report the real-space observations of the molecular/ionic-correlated dynamics of aqueous salt (NaCl, NaBr, and NaI) solutions using the Van Hove functions obtained by high-resolution inelastic X-ray scattering measurement and molecular dynamics simulation. Our results directly depict the distance-dependent dynamics of aqueous salt solutions on the picosecond time scale and identify the changes in the anion–water correlations. This study demonstrates the capability of the real-space Van Hove function analysis to describe the local correlated dynamics in aqueous salt solutions.

Shinohara, Yuya↗
DOE OSTI2018

Double-Layer Morphologies from a Silicon-Containing ABA Triblock Copolymer

A combined experimental and self-consistent-field theoretical (SCFT) investigation of the phase behavior of poly(stryrene-b-dimethylsiloxane-b-styrene) (PS-b-PDMS-b-PS, or SDS32) thin films during solvent vapor annealing is presented. The morphology of the triblock copolymer is described as a function of the as-cast film thickness and the ratio of two different solvent vapors, toluene and heptane. SDS32 formed terraced bilayer morphologies even when the film thickness was much lower than the commensurate thickness. The morphology transitioned between bilayer cylinders, bilayer perforated lamellae, and bilayer lamellae, including mixed structures such as a perforated lamella on top of a layer of in-plane cylinders, as the heptane fraction during solvent annealing increased. SCFT modeling showed the same morphological trends as a function of the block volume fraction. In comparison with diblock PS-b-PDMS with the same molecular weight, the SDS32 offers a simple route to produce a diversity of well-ordered bilayer structures with smaller feature sizes, including the formation of bilayer perforated lamellae over a large process window.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Instructing cells with programmable peptide DNA hybrids

The native extracellular matrix is a space in which signals can be displayed dynamically and reversibly, positioned with nanoscale precision, and combined synergistically to control cell function. Here we describe a molecular system that can be programmed to control these three characteristics. In this approach we immobilize peptide-DNA (P-DNA) molecules on a surface through complementary DNA tethers directing cells to adhere and spread reversibly over multiple cycles. The DNA can also serve as a molecular ruler to control the distance-dependent synergy between two peptides. Finally, we use two orthogonal DNA handles to regulate two different bioactive signals, with the ability to independently up- or downregulate each over time. This enabled us to discover that neural stem cells, derived from the murine spinal cord and organized as neurospheres, can be triggered to migrate out in response to an exogenous signal but then regroup into a neurosphere as the signal is removed.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Infrared spectroscopy data- and physics-driven machine learning for characterizing surface microstructure of complex materials

There is a need to characterize complex materials and their dynamics under reaction conditions to accelerate materials design. Adsorbate vibrational excitations are selective to adsorbate/surface interactions and infrared (IR) spectra associated with activating adsorbate vibrational modes are accurate, capture details of most modes, and can be obtained operando. Current interpretation depends on heuristic peak assignments for simple spectra, precluding the possibility of obtaining detailed structural information. Here, we combine data-based approaches with chemistry-dependent problem formulation to develop physics-driven surrogate models that generate synthetic IR spectra from first-principles calculations. Using synthetic IR spectra of carbon monoxide on platinum, we implement multinomial regression via neural network ensembles to learn probability distributions functions (pdfs) that describe adsorption sites and quantify uncertainty. We use these pdfs to infer detailed surface microstructure from experimental spectra and extend this methodology to other systems as a first step towards characterizing complex interfaces and closing the materials gap.

Science & Technology - Other Topics↗
DOE OSTI2023

Quantum networks with neutral atom processing nodes

Abstract Quantum networks providing shared entanglement over a mesh of quantum nodes will revolutionize the field of quantum information science by offering novel applications in quantum computation, enhanced precision in networks of sensors and clocks, and efficient quantum communication over large distances. Recent experimental progress with individual neutral atoms demonstrates a high potential for implementing the crucial components of such networks. We highlight latest developments and near-term prospects on how arrays of individually controlled neutral atoms are suited for both efficient remote entanglement generation and large-scale quantum information processing, thereby providing the necessary features for sharing high-fidelity and error-corrected multi-qubit entangled states between the nodes. We describe both the functionality requirements and several examples for advanced, large-scale quantum networks composed of neutral atom processing nodes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Membrane association of monotopic phosphoglycosyl transferase underpins function

Polyprenol phosphate phosphoglycosyl transferases (PGTs) catalyze the first membrane-committed step in assembly of essential glycoconjugates. Currently there is no structure–function information to describe how monotopic PGTs coordinate the reaction between membrane-embedded and soluble substrates. We describe the structure and mode of membrane association of PglC, a PGT from Campylobacter concisus. The structure reveals a unique architecture, provides mechanistic insight and identifies ligand-binding determinants for PglC and the monotopic PGT superfamily.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

A critical comparison of CH∙∙∙π versus π∙∙∙π interactions in the benzene dimer: obtaining benchmarks at the CCSD(T) level and assessing the accuracy of lower scaling methods

In this study, we have established CCSD(T)/CBS (Complete Basis Set) limits for 3 stationary points on the benzene dimer potential energy surface, corresponding to the π∙∙∙π (parallel displaced or PD(C 2h ), minimum) and CH∙∙∙π (T-shaped or T(C 2v ), transition state) and tilted T-shaped (or TT(Cs), minimum) bonding scenarios considering both the structure and binding energy. The CCSD(T)/CBS binding energies are -2.65 ± 0.02 (PD), -2.74 ± 0.03 (T), and -2.83 ± 0.01 kcal mol -1 (TT). To this end, the CH∙∙∙π is ~0.2 kcal mol -1 stronger than the π∙∙∙π interaction, whereas the tilting of the CH donating benzene molecule with respect to the other benzene is worth 0.1 kcal mol -1 . As previously discussed in the literature, the MP2 level of theory does not provide a close match for either the energy or structure, yet the SCS-MP2 yields structures in excellent agreement with respect to the CCSD(T) result. It is found that the SCS-MI-MP2 also gives optimized structures very close to SCS-MP2 (within ~0.01 Å of the benchmark). Despite the closer match in structure, the spin-biased MP2 methods (SCS-, SCS-MI-, and SOS-MP2) incorrectly predict the relative stabilities of the isomers. That said, none of the spin biased MP2 methods offers a good compromise between energy and structure for the systems examined. Finally, the CCSD(T)/CBS benchmarks were used to assess the performance of 13 DFT functionals selected from different rungs of Jacob's ladder. Several functionals such as TPSS-D3, B3LYP-D3, B97-D, B97-D3, and B2PLYP-D3 provided a good description of the binding energies for both CH∙∙∙π and π∙∙∙π interactions, yielding values within 6% of the CCSD(T)/CBS benchmark values. Unlike the MP2 methods, these functionals correctly predict the relative stability of the PD(C 2h ) and T(C 2v ) dimers. Further, we find that there is no systematic improvement as Jacob's ladder is ascended (increased complexity of functional). The best functionals that result in a good compromise between structure and energy accuracy are B97-D3 and B2PLYP-D3 for both the CH∙∙∙π and π∙∙∙π interaction. Despite the impressive performance of these functionals, a challenge that remains is ensuring the transferability of these density functionals in accurately describing the interaction between dimers of larger aromatic molecules, the latter requiring high-level benchmarks for these systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Thermal conductivity in self-assembled CoFe 2 O 4 /BiFeO 3 vertical nanocomposite films

The thermal conductivity of self-assembled nanocomposite oxide films consisting of cobalt ferrite (CFO) spinel pillars grown within a single-crystal bismuth ferrite (BFO) perovskite matrix is described as a function of the volume fraction of the spinel. Single phase BFO and CFO had cross-plane thermal conductivities of 1.32 W m –1 K –1 and 3.94 W m –1 K –1 , respectively, and the thermal conductivity of the nanocomposites increased with the CFO volume fraction within this range. A small increase (~5%) in thermal conductivity for the pure CFO phase in the AC-demagnetized state was observed, suggesting possible magnon contributions. As a result, steady state gray-medium based variance-reduced Monte Carlo simulations show consistent trends with experimental data on the dependence of thermal conductivity with the CFO volume fraction.

36 MATERIALS SCIENCE↗
DOE OSTI2023

An efficient protocol for excited states of large biochromophores

Efficient energy transport in photosynthetic antenna is a long-standing source of inspiration for artificial light harvesting materials. However, characterizing the excited states of the constituent chromophores poses a considerable challenge to mainstream quantum chemical and semiempirical excited state methods due to their size and complexity and the accuracy required to describe small but functionally important changes in their properties. In this paper, we explore an alternative approach to calculating the excited states of large biochromophores, exemplified by a specific method for calculating the Q y transition of bacteriochlorophyll a, which we name Chl-xTB. Using a diagonally dominant approximation to the Casida equation and a bespoke parameterization scheme, Chl-xTB can match time-dependent density functional theory’s accuracy and semiempirical speed for calculating the potential energy surfaces and absorption spectra of chlorophylls. We demonstrate that Chl-xTB (and other prospective realizations of our protocol) can be integrated into multiscale models, including concurrent excitonic and point-charge embedding frameworks, enabling the analysis of biochromophore networks in a native environment. We exploit this capability to probe the low-frequency spectral densities of excitonic energies and interchromophore interactions in the light harvesting antenna protein LH2 (light harvesting complex 2). The impact of low-frequency protein motion on interchromophore coupling and exciton transport has routinely been ignored due to the prohibitive costs of including it in simulations. Our results provide a more rigorous basis for continued use of this approximation by demonstrating that exciton transition energies are unaffected by low-frequency vibrational coupling to exciton interaction energies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

ABC-model analysis of gain-switched pulse characteristics in low-dimensional semiconductor lasers

The gain-switching dynamics of low-dimensional semiconductor lasers is simulated numerically by using a two-dimensional rate-equation model. Use is also made of the ABC model, where the carrier recombination rate is described by a function of carrier densities including Shockley – Read – Hall (SRH) recombination coefficient A, spontaneous emission coefficient B and Auger recombination coefficient C. Effects of the ABC parameters on the ultrafast gain-switched pulse characteristics with high-density pulse excitation are analysed. It is found that while the parameter A has almost no obvious effects, the parameters B and C have distinctly different effects: B influences significantly the delay time of the gain-switched pulse, while C affects mainly the pulse intensity. (paper)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Quantitative analysis of time-resolved microwave conductivity data

Flash-photolysis time-resolved microwave conductivity (fp-TRMC) is a versatile, highly sensitive technique for studying the complex photoconductivity of solution, solid, and gas-phase samples. The purpose of this paper is to provide a standard reference work for experimentalists interested in using microwave conductivity methods to study functional electronic materials, describing how to conduct and calibrate these experiments in order to obtain quantitative results. The main focus of the paper is on calculating the calibration factor, K, which is used to connect the measured change in microwave power absorption to the conductance of the sample. We describe the standard analytical formulae that have been used in the past, and compare them to numerical simulations. This comparison shows that the most widely used analytical analysis of fp-TRMC data systematically under-estimates the transient conductivity by ~60%. We suggest a more accurate semi-empirical way of calibrating these experiments. However, we emphasize that the full numerical calculation is necessary to quantify both transient and steady-state conductance for arbitrary sample properties and geometry.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗