Search NASA⌕ Search

SEARCH · Search NASA

Results for “BASIC INTERACTIONS”

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 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Structural studies of antiviral inhibitor with HIV-1 protease bearing drug resistant substitutions of V32I, I47V and V82I

HIV-1 protease inhibitors are effective in HIV/AIDS therapy, although drug resistance is a severe problem. This study examines the effects of four investigational inhibitors against HIV-1 protease with drug resistant mutations of V32I, I47V and V82I (PR Tri ) that model the inhibitor-binding site of HIV-2 protease. These inhibitors contain diverse chemical modifications on the darunavir scaffold and form new interactions with wild type protease, however, the measured inhibition constants for PR Tri mutant range from 17 to 40 nM or significantly worse than picomolar values reported for wild type enzyme. The X-ray crystal structure of PR Tri mutant in complex with inhibitor 1 at 1.5 Å resolution shows minor changes in interactions with inhibitor compared with the corresponding wild type PR complex. Instead, the basic amine at P2 of inhibitor together with mutation V82I induces two alternate conformations for the side chain of Arg8 with new interactions with inhibitor and Leu10. Hence, inhibition is influenced by small coordinated changes in hydrophobic interactions.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2017

Quantum Correlated Multi-Fragment Reaction Imaging

This grant supported research in basic atomic, molecular and optical physics related to the interactions of atoms with particles and fields. This report will focus on the 12 year period from 2004 to 2017, although the DOE–BES has supported my research every year since 1986. All of the support from the grant was used to pay summer salaries of the PI and students and travel to conferences and meetings. The results were in the form of publications in peer reviewed journals as well as conference invited talks and colloquiums. There were 12 peer reviewed publications in these 12+ years. Innovations in few-body science at molecular and nano levels are a critical component of on- going efforts to establish sustainable environmental and energy resources. The varied research paths taken will require the development of basic science on broad fronts with increasing flexi- bility to crossover technologies. We thus worked to extract understanding and quantum control of few-body microscopic systems based on our long-time experience with more conventional studies of correlated electrons and ions. Given the enormous advances over the past 20 years to our understanding of quantum cor- relations with photon interferometry, AMO collision science generally is ready to move beyond the one-particle, single-port momentum detection that has dominated collision physics since Rutherford. Nevertheless, our familiar theoretical tools for collision theory need to be up- graded to incorporate these more generalized measurement formalisms and ultimately to give incentive for a new generation of experiments. Our interest in these topics remains motivated by the recent surge in and success of exper- iments involving few-body atomic and molecular fragmentation and the detection of all the fragments. The research described here thus involved two parallel efforts with (i) emphasis on reaction imaging while (ii) pursuing longtime work on quantum correlated collective excitations.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2024

EFRC-MUSE: Multi-Scale Fluid-Solid Interactions in Architected and Natural Materials

Phase interactions and fluid properties in geological and other environments are critical in applications ranging from hydrogen production and geologic storage and recovery, carbon dioxide storage and sequestration, and the sustainable use of water resources. The four goals of EFRC-MUSE: Multi-Scale Fluid-Solid Interactions in Architected and Natural Materials were based on the priority directions articulated in the Basic Research Needs documents, and the scientific needs in nanoscience. 1. Develop a fundamental understanding of confinement and surface interactions in mesoscale media with nanometer-sized pores on the phase behavior, thermodynamic and multiphase flow properties of multicomponent fluid mixtures. 2. Examine the impact of mineralogy and material heterogeneity on mechanical properties to better understand chemo-mechanical interactions in material failure. 3. Determine in-operando cross-scale structural and nanostructural material properties with fluids in confinement and flow under realistic condi

58 GEOSCIENCES↗
DOE OSTI2015

EVIDENCE OF LANDAU AND CYCLOTRON RESONANCE BETWEEN PROTONS AND KINETIC WAVES IN SOLAR WIND TURBULENCE

The wave–particle interaction processes occurring in the solar wind provide crucial information to understand the wave dissipation and simultaneous particle heating in plasma turbulence. One requires observations of both wave fluctuations and particle kinetics near the dissipation range, which have, however, not yet been analyzed simultaneously. Here we show new evidence of wave–particle interactions by combining the diagnosis of wave modes with the analysis of particle kinetics on the basis of measurements from the WIND spacecraft with a high cadence of about 3 s. Solar wind protons appear to be highly dynamic in their velocity distribution consisting of varying anisotropic core and beam components. The basic scenario of solar wind proton heating through wave–particle interaction is suggested to be the following. Left-handed cyclotron resonance occurs continuously, and is evident from the observed proton core velocity distribution and the concurrent quasi-parallel left-handed Alfvén cyclotron waves. Landau and right-handed cyclotron resonances are persistent and indicated by the observed drifting anisotropic beam and the simultaneous quasi-perpendicular right-handed kinetic Alfvén waves in a general sense. The persistence of non-gyrotropic proton distributions may cast new light on the nature of the interaction between particles and waves near and beyond the proton gyro-frequency.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Secondary PDZ domain-binding site on class B plexins enhances the affinity for PDZ–RhoGEF

PDZ domains are abundant protein interaction modules and typically recognize a short motif at the C terminus of their ligands, with a few residues in the motif endowing the binding specificity. The sequence-based rules, however, cannot fully account for the specificity between the vast number of PDZ domains and ligands in the cell. Plexins are transmembrane receptors that regulate processes such as axon guidance and angiogenesis. Two related guanine nucleotide exchange factors (GEFs), PDZ–RhoGEF and leukemia-associated RhoGEF (LARG), use their PDZ domains to bind class B plexins and play critical roles in signaling. Here, we present the crystal structure of the full-length cytoplasmic region of PlexinB2 in complex with the PDZ domain of PDZ–RhoGEF. The structure reveals that, in addition to the canonical C-terminal motif/PDZ interaction, the 3D domain of PlexinB2 forms a secondary interface with the PDZ domain. Our biophysical and cell-based assays show that the secondary interface contributes to the specific interaction between plexin and PDZ–RhoGEF and to signaling by plexin in the cell. As a result, formation of secondary interfaces may be a general mechanism for increasing affinity and specificity of modular domain-mediated interactions.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

High-Fidelity Modeling of Fuel-To-Coolant Thermomechanical Transport Behaviors Under Transient Conditions

This report summarizes the work completed under NEUP project number 21-24006. The objectives of this project are to advance the high-fidelity modeling capabilities and important phenomena that is important for high-burnup UO 2 and accident tolerant fuels (ATF) during transient conditions. Accurate modeling of the time-dependent phenomena that impact material performance must be used to determine the figures of merit and safety margin. Phenomena such as fuel fragmentation, cladding oxidation, pellet-clad interaction, clad ballooning, and clad rupture are examples that pose challenges to modeling during these transients. This project focused on the development of high-fidelity tightly coupled multiphysics models that can capture the time-dependent material response and associated thermal hydraulic conditions during these events. These models can then be validated against existing separate effects tests and in-pile integral experiments and will be used to model Transient Reactor Test facility (TREAT) loss-of-coolant accidents (LOCA) experiments. To achieve the project objective, we used a combination of NEAMS and NRC codes to model various LOCA test sets for the separate effects and in-pile integral experiments. BlueCRAB tool set, which can accurately predict material response at a sub-fuel pin level, as well as modeling the entire reactor system response to these events. Fuel performance was modeled using BISON (various versions) and FAST (version 1.2.1). BISON and FAST can model on a sub-fuel pin level the fuel performance under transient conditions. Both have simplified thermal hydraulic models that are capable of providing basic coolant boundary conditions. To better capture the thermomechanical interaction between the fuel, clad, and coolant, more sophisticated thermal hydraulic models are necessary.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2016

Select Advances in Computational Accelerator Physics

Computational accelerator physics has changed and broadened over the last decade or so. Part of the change is due to the advent of multiple ways of parallel computing. Another part comes from algorithmic developments. The multiple ways of parallel computing include distributed memory parallelism and on-chip parallelism, with the latter coming from architectures (CPU and GPU) having multiple processing elements (cores or streaming multiprocessors) and wide vector (SIMD) instruction units. The basics of these new architectures and their application to computational accelerator physics are briefly reviewed. Algorithmic advances in the select areas of spin tracking, cavity calculations, plasma acceleration, and electron cooling are also reviewed. In some cases the algorithms provide increased fidelity improving the overall accuracy, while in other cases, such as controlled dispersion, the algorithms provide increased fidelity by better modeling the essential physical interaction. Finally, the use of computational frameworks, which provide the basic computational infrastructure, while allowing the capability developer to concentrate on the math and physics, is reviewed in the context of the Vorpal application, which has found use across accelerator physics and many other fields.

Engineering↗
DOE OSTI2017

Surface Modification of Rock-Forming Minerals of Diamond-Bearing Kimberlites under Interaction with Wastewater and Electrochemically Treated Water

The structural and chemical surface transformation of basic kimberlite-forming minerals (calcite, olivine, serpentine) under the contact with natural and waste mineralized water and products of electrochemical treatment of the water are studied using X-ray photoelectronic spectroscopy, scanning electron microscopy and X-ray spectral micro-analysis, and atomic force microscopy. It is found that contact with kimberlite extract and recycling water induces chemical modification of calcite surface, which consists in adsorption of hydrocarbon impurities, and chlorine- and silica-bearing compounds, majority of which are removed during interaction with the product of electrochemical treatment of recycling water. The change in the structural and chemical surface properties of rock-forming silicates, aside from adsorption–desorption of organic compound, is also connected with the distortion of nano-size layer structure after leaching of Mg, Fe and Si, and with the carbonatization of the surface.

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

MO-A-213-00: Economics Update

The purpose of this session is to introduce attendees to the healthcare reimbursement system and how it applies to the clinical work of a Medical Physicist. This will include general information about the different categories of payers and payees, how work is described by CPT© codes, and how various payers set values for this work in different clinical settings. 2015 is a year of significant changes to the payment system. Many CPT© codes have been deleted and replaced with new CPT© codes. These codes define some of the most common work performed in our clinics including treatment planning and delivery. This presentation will describe what work is encompassed in these codes and will give attendees an overview of the changes for 2015 as they apply to radiation oncology. Finally, some insight into what can be expected during 2016 will be presented. This includes what information is typically released by the Centers for Medicaid & Medicare Services (CMS) during the year and how we as an organization respond. This will include ways members can interact with the AAPM professional economics committee and other resources members may find helpful. Learning Objectives: Basics of how Medicare is structured and how reimbursement rates are set. Basic understanding of proposed changes to the 2016 Medicare rules. What resources are available from the AAPM and how to interact with the professional economics committee. Ownership in pxAlpha, LLC, a medical device start up company.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2015

MO-A-213-01: 2015 Economics Update Part 1

The purpose of this session is to introduce attendees to the healthcare reimbursement system and how it applies to the clinical work of a Medical Physicist. This will include general information about the different categories of payers and payees, how work is described by CPT© codes, and how various payers set values for this work in different clinical settings. 2015 is a year of significant changes to the payment system. Many CPT© codes have been deleted and replaced with new CPT© codes. These codes define some of the most common work performed in our clinics including treatment planning and delivery. This presentation will describe what work is encompassed in these codes and will give attendees an overview of the changes for 2015 as they apply to radiation oncology. Finally, some insight into what can be expected during 2016 will be presented. This includes what information is typically released by the Centers for Medicaid & Medicare Services (CMS) during the year and how we as an organization respond. This will include ways members can interact with the AAPM professional economics committee and other resources members may find helpful. Learning Objectives: Basics of how Medicare is structured and how reimbursement rates are set. Basic understanding of proposed changes to the 2016 Medicare rules. What resources are available from the AAPM and how to interact with the professional economics committee. Ownership in pxAlpha, LLC, a medical device start up company.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2015

MO-A-213-02: 2015 Economics Update Part 2

The purpose of this session is to introduce attendees to the healthcare reimbursement system and how it applies to the clinical work of a Medical Physicist. This will include general information about the different categories of payers and payees, how work is described by CPT© codes, and how various payers set values for this work in different clinical settings. 2015 is a year of significant changes to the payment system. Many CPT© codes have been deleted and replaced with new CPT© codes. These codes define some of the most common work performed in our clinics including treatment planning and delivery. This presentation will describe what work is encompassed in these codes and will give attendees an overview of the changes for 2015 as they apply to radiation oncology. Finally, some insight into what can be expected during 2016 will be presented. This includes what information is typically released by the Centers for Medicaid & Medicare Services (CMS) during the year and how we as an organization respond. This will include ways members can interact with the AAPM professional economics committee and other resources members may find helpful. Learning Objectives: Basics of how Medicare is structured and how reimbursement rates are set. Basic understanding of proposed changes to the 2016 Medicare rules. What resources are available from the AAPM and how to interact with the professional economics committee. Ownership in pxAlpha, LLC, a medical device start up company.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2020

Revisiting the Effects of Xenon on Urate Oxidase and Tissue Plasminogen Activator: No Evidence for Inhibition by Noble Gases

Although chemically inert, Xe and other noble gases have been shown to have functional effects on biological systems. For example, Xe is a powerful anesthetic with neuroprotective properties. Recent reports have claimed that Xe inhibits the activity of tissue plasminogen activator (tPA) and urate oxidase (UOX), indicating that the use of Xe as an anesthetic may have undesirable side effects. Here, we revisited the methods used to demonstrate Xe inhibition of UOX and tPA, testing both indirect and direct gas delivery methods with variable bubble sizes and gas flowrates. Our results indicate that Xe or Kr do not affect the activity of UOX or tPA and that the previously reported inhibition is due to protein damage attendant to directly bubbling gases into protein solutions. The lack of evidence to support Xe inhibition of UOX or tPA alleviates concerns regarding possible side effects for the clinical application of Xe as an anesthetic. Furthermore, this study illustrates the importance of using indirect methods of gas dissolution for studying gas-protein interactions in aqueous solution.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Mechanisms and Energetics of CO 2 Chemisorption in Choline-Based Eutectic Solvents

Understanding the influences of proton sharing and hydrogen transfer in amine and hydroxyl functionalized eutectic solvents is important for tuning CO 2 binding as they relate to the chemisorption capacity and energetics of solvent regeneration in carbon capture. In this study, we examine how the CO 2 binding mechanism and energetics vary in eutectic solvents composed of choline-based hydrogen-bond acceptors (HBAs) with amine and hydroxyl moieties and ethylene glycol (EG), propylene glycol (PG), 1,2-butanediol (BD), and monoethanolamine (MEA)-type hydrogen-bond donors (HBDs), through absorption–desorption experiments and spectral analysis, supported with density functional theory (DFT) calculations. While the HBD-CO 2 complex is the major and the thermodynamically more favored product of absorption in all of the examined eutectic solvents, this complexation is only possible proceeding a proton transfer from HBD to the HBA in diol-based systems (EG, PG, BD). The interplay between HBA-CO 2 and HBD-CO 2 speciation is governed by the HBD concentration, basicity, and steric effects, with increased HBD-CO 2 interactions in the presence of smaller HBDs (size: BD > PG > EG). On the other hand, in MEA-based systems, CO 2 readily binds to the amine followed by a proton transfer from the amine to the HBA as confirmed by DFT calculations. In this way, the MEA-CO 2 chemisorption capacities exceeded that of the conventional amine (up to 0.93 mol of CO 2 per mol of MEA versus 0.5). Furthermore, the increase in CO 2 capacities and enhanced binding in eutectics including MEA or the more basic HBAs also resulted in regeneration temperatures of 70 to 60 °C with calculated reaction energies of −82 to −57 kJ/mol, compared to 50 °C for others with weaker binding, following CO 2 absorption at 25 °C.

absorption↗
DOE OSTI2012

Efficient CO2 Capture by Porous, Nitrogen-Doped Carbonaceous Adsorbents Derived from Task-Specific Ionic Liquids

The search for a better carbon dioxide (CO2) capture material is attracting significant attention because of an increase in anthropogenic emissions. Porous materials are considered to be among the most promising candidates. A series of porous, nitrogen-doped carbons for CO2 capture have been developed by using high-yield carbonization reactions from task-specific ionic liquid (TSIL) precursors. Owing to strong interactions between the CO2 molecules and nitrogen-containing basic sites within the carbon framework, the porous nitrogen-doped compound derived from the carbonization of a TSIL at 500 degrees C, CN500, exhibits an exceptional CO2 absorption capacity of 193 mg of CO2 per g sorbent (4.39 mmol g(-1) at 0 degrees C and 1 bar), which demonstrates a significantly higher capacity than previously reported adsorbents. The application of TSILs as precursors for porous materials provides a new avenue for the development of improved materials for carbon capture.

Zhu, X↗
DOE OSTI2022

TiO x -supported Na-Mn-W oxides for the oxidative coupling of methane

Supported Na-Mn-W oxides are among the most studied catalysts for the oxidative coupling of methane (OCM) because of their superior thermal stability and relatively high C 2+ product yields. However, because of the structural complexity, the roles of each component in these catalysts have been controversial. In this work, WO x and MnO x sites were supported on titanate nanowires and employed in OCM studies. Compared to the commonly studied silica support, which is subject to severe restructuring due to the Na-induced crystallization, titanate support not only serves as a reservoir for alkali metals (e.g., Na), but also stabilizes isolated MnO x species. The catalytic performance of the titanate-based catalyst is similar to that of reference catalyst, MnO x /Na 2 WO 4 /SiO 2 , with a synergistic effect between MnO x and WO x sites. Further, advanced electron microscopy, X-ray diffraction, infrared spectroscopy, and X-ray absorption near edge structure spectroscopy suggest that the basic NaO x and MnO x species have strong interactions with the acidic WO x and TiO x species, which might contribute to the high selectivity toward C 2+ products and suppressed CO x formation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

The calculated magnetic, electronic and thermodynamic properties of Ce{sub 3}Co{sub 29}Si{sub 4}B{sub 10} compound

The magnetic moment, lattice parameter and atom fraction coordinates for Ce{sub 3}Co{sub 29}Si{sub 4}B{sub 10} are calculated by the first-principles GGA+U method, and the results indicate that the calculated and experimental values are basically accordant when U=2.6 eV. We study the interaction effect and orbital hybridization between Co and Ce atoms. The projected density of states at U=2.6 eV which provided by Co-2c, Ce-2b and Ce-4d sites are contrasted with else U values. Meanwhile the electron density of states for different sites and the distance between various atoms are exhibited. In addition, the thermodynamic properties of Ce{sub 3}Co{sub 29}Si{sub 4}B{sub 10} are evaluated by using a series of interatomic pair potentials. - Graphical abstract: Change of the total magnetic moment for Ce{sub 3}Co{sub 29}Si{sub 4}B{sub 10} along with the value of U. There is a sharply decline of the curve at U=2.6 eV and, at the moment, the total magnetic moment of the compound have a good agreement with the experimental data. - Highlights: • We research of quaternary rare earth and transition metal compounds. • We perform the calculation of magnetic moment and electronic structure by GGA+U method. • The orbital hybridization between Co and Ce atoms is displayed and analyzed. • Show the plot of projected density of states for different sites more clearly. • Calculate the thermodynamic property of rare-earth transition metal compound.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗