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At least 1,207 records · Page 67
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Metadynamics simulations reveal mechanisms of Na + and Ca 2+ transport in two open states of the channelrhodopsin chimera, C1C2

Cation conducting channelrhodopsins (ChRs) are a popular tool used in optogenetics to control the activity of excitable cells and tissues using light. ChRs with altered ion selectivity are in high demand for use in different cell types and for other specialized applications. However, a detailed mechanism of ion permeation in ChRs is not fully resolved. Here, we use complementary experimental and computational methods to uncover the mechanisms of cation transport and valence selectivity through the channelrhodopsin chimera, C1C2, in the high- and low-conducting open states. Electrophysiology measurements identified a single-residue substitution within the central gate, N297D, that increased Ca 2+ permeability vs. Na + by nearly two-fold at peak current, but less so at stationary current. We then developed molecular models of dimeric wild-type C1C2 and N297D mutant channels in both open states and calculated the PMF profiles for Na + and Ca 2+ permeation through each protein using well-tempered/multiple-walker metadynamics. Results of these studies agree well with experimental measurements and demonstrate that the pore entrance on the extracellular side differs from original predictions and is actually located in a gap between helices I and II. Cation transport occurs via a relay mechanism where cations are passed between flexible carboxylate sidechains lining the full length of the pore by sidechain swinging, like a monkey swinging on vines. In the mutant channel, residue D297 enhances Ca 2+ permeability by mediating the handoff between the central and cytosolic binding sites via direct coordination and sidechain swinging. We also found that altered cation binding affinities at both the extracellular entrance and central binding sites underly the distinct transport properties of the low-conducting open state. This work significantly advances our understanding of ion selectivity and permeation in cation channelrhodopsins and provides the insights needed for successful development of new ion-selective optogenetic tools.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Metal–Organic Frameworks with Low‐Valent Metal Nodes

Abstract Metal–organic frameworks (MOFs) are crystalline, 2‐ and 3‐dimensional coordination polymers formed by bonding interactions between metals and multitopic organic ligands. These are typically formed using hard Lewis basic organic ligands with high oxidation state metal ions. The use of low‐valent metals as structural elements in MOFs is far less common, despite the widespread use of such metals for catalysis, luminescence, and other applications. This Minireview focuses on recent advances in the field of low‐valent MOFs and offers a perspective on the future development of these materials.

Sikma, R. Eric↗
DOE OSTI2022

Metal–Organic Frameworks with Low–Valent Metal Nodes

Metal–organic frameworks (MOFs) are crystalline, 2- and 3-dimensional coordination polymers formed by bonding interactions between metals and multitopic organic ligands. These are typically formed using hard Lewis basic organic ligands with high oxidation state metal ions. The use of low-valent metals as structural elements in MOFs is far less common, despite the widespread use of such metals for catalysis, luminescence, and other applications. Furthermore, this Minireview focuses on recent advances in the field of low-valent MOFs and offers a perspective on the future development of these materials.

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

Strong, Yet Split Hydrogen Bonding with Ice Rules in Delafossite (H/D)RhO 2

Despite remaining enigmatic, strong hydrogen bonding provides an advanced design handle for tailoring the properties of functional materials. Here, in this study, 3 R –(H/D)RhO 2 delafossites (prepared by ion exchange of Na + from NaRhO 2 ) contain H/D in linear coordination with O, linking Rh III O 2 layers. Bragg and real-space X-ray and neutron scattering analysis, vibrational and solid-state NMR spectroscopy, and density functional theory (DFT)–based electronic structure calculations have been employed to understand the nature of the hydrogen bonding. Despite short distances between H/D and the two O to which they are bonded, a clear double-minimum corresponding to a shorter and longer (H/D)–O distance is established. The triangular lattices formed by H/D appear to display ice-like disorder, corroborated by low-temperature heat capacity measurements.

NMR spectroscopy↗
DOE OSTI2021

Phase transition mechanism and bandgap engineering of Sb2S3 at gigapascal pressures

Abstract Earth-abundant antimony trisulfide (Sb 2 S 3 ), or simply antimonite, is a promising material for capturing natural energies like solar power and heat flux. The layered structure, held up by weak van-der Waals forces, induces anisotropic behaviors in carrier transportation and thermal expansion. Here, we used stress as mechanical stimuli to destabilize the layered structure and observed the structural phase transition to a three-dimensional (3D) structure. We combined in situ x-ray diffraction (XRD), Raman spectroscopy, ultraviolet-visible spectroscopy, and first-principles calculations to study the evolution of structure and bandgap width up to 20.1 GPa. The optical band gap energy of Sb 2 S 3 followed a two-step hierarchical sequence at approximately 4 and 11 GPa. We also revealed that the first step of change is mainly caused by the redistribution of band states near the conduction band maximum. The second transition is controlled by an isostructural phase transition, with collapsed layers and the formation of a higher coordinated bulky structure. The band gap reduced from 1.73 eV at ambient to 0.68 eV at 15 GPa, making it a promising thermoelectric material under high pressure.

Cui, Zhongxun (ORCID:0000000275044177)↗
DOE OSTI2023

Applying Bayesian inference and deterministic anisotropy to retrieve the molecular structure ∣Ψ(R)∣2 distribution from gas-phase diffraction experiments

Abstract Currently, our general approach to retrieving molecular structures from ultrafast gas-phase diffraction heavily relies on complex ab initio electronic or vibrational excited state simulations to make conclusive interpretations. Without such simulations, inverting this measurement for the structural probability distribution is typically intractable. This creates a so-called inverse problem. Here we address this inverse problem by developing a broadly applicable method that approximates the molecular frame structure ∣Ψ( R , t )∣ 2 distribution independent of these complex simulations. We retrieve the vibronic ground state ∣Ψ( R )∣ 2 for both simulated stretched NO 2 and measured N 2 O. From measured N 2 O, we observe 40 mÅ coordinate-space resolution from 3.75 Å −1 reciprocal space range and poor signal-to-noise, a 50X improvement over traditional Fourier transform methods. In simulated NO 2 diffraction experiments, typical to high signal-to-noise levels predict 100–1000X resolution improvements, down to 0.1 mÅ. By directly measuring the width of ∣Ψ( R )∣ 2 , we open ultrafast gas-phase diffraction capabilities to measurements beyond current analysis approaches. This method has the potential to effectively turn gas-phase ultrafast diffraction into a discovery-oriented technique to probe systems that are prohibitively difficult to simulate.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

Controlled environment agriculture: An opportunity to strengthen interagency research collaboration in the US government

Challenges facing food production and agricultural systems are increasingly interconnected with economic, security, health, and equity issues, among others. Threats such as extreme weather, economic volatility, and shrinking water resources and arable land, influence our ability to maintain a safe and resilient food supply. One promising solution to these threats is controlled environment agriculture (CEA). In many cases, CEA can drastically reduce the amount of water and land used in crop production while increasing productivity. Operations may be established in nearly any environment and harvests can take place year-round, supporting food system resiliency and sustainability. CEA sits at the nexus of a number of disciplines and industries, making it well suited for transdisciplinary and multi-institutional research coordination. Herein, authors from multiple US government agencies present CEA as a case study in improving cross-agency research collaboration. The federal government houses a range of scientific expertise and research capabilities, positioning scientists to lead national and global efforts in transdisciplinary, interagency approaches to complex challenges. Navigating cross-agency collaboration can be a challenge, especially coordinating across different scientific disciplines, geographic locations, and funding mechanisms. To enhance multiagency efforts, collaborators could prioritize (i) organizing personnel and resources, (ii) enhancing existing multiagency collaborations, and (iii) focusing on further opportunities for coordination. Adopting these approaches could enable federal researchers to reinforce and advance academic and industry efforts to address current CEA challenges while solidifying the United States as a leader in this arena.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2021

Development and Application of a Data-Driven Methodology for Validation of Risk-Informed Safety Margin Characterization Models

The document is the Final Technical Progress Report for the Nuclear Energy University Program’s Integrated Research Project (IRP) on “Development and Application of a Data-Driven Methodology for Validation of Risk-Informed Safety Margin Characterization Models” that supports the LWR Sustainability Program’s RISMC R&D Pathway. The project goal is to develop and demonstrate a data-driven methodology for validation of advanced computer models used in nuclear power plant safety analysis. Specifically, the advanced computer models are those in the toolkit developed to support risk-informed safety margin characterization (RISMC), an integrated deterministic/probabilistic safety analysis methodology developed in the Department of Energy’s Light Water Reactor Sustainability (LWR-S) program. The report reflects the progress made towards the project’s stated goal by contributions by researchers and graduate students from universities, with support from researchers from national laboratories and industry companies. The project organization, effort coordination and technical implementation are summarized, followed by discussion of main findings, issues, and path forward. Selected chapters provide a more detailed description of tasks, approaches and respective findings and recommendations. Noteworthy are contributions that serve as guidelines for methodology development. It is also noted that this report is complemented by other milestone reports (as stand-alone deliverables) that provide detailed discussion of the technical developments. The project results have been documented in a number (12) dissertations and these, 50+ peer-reviewed publications in technical journals and conference proceedings.

42 ENGINEERING↗
DOE OSTI2020

Simulations of the High Temperature Test Facility using SAM

Under the support from the U.S. Department of Energy Office of Nuclear Energy’s Nuclear Energy Advanced Modeling and Simulation (NEAMS) program, an effort is being pursued to support the modeling and simulation needs of high-temperature gas-cooled reactor (HTGR) technology development. There is a particular need for advanced modeling and simulation methods and tools to predict thermal-fluid behavior in the nuclear reactor primary system during safety-related transients. This report focuses on one such activity related to HTGR: developing a model of the High Temperature Test Facility (HTTF) at Oregon State University using the system-level code SAM, and using the model to understand thermal response behavior in the facility. Note this activity is coordinated with the DOE-NE’s Advanced Reactor Technology Gas-Cooled Reactor Program

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2022

U.S. Pacific Coast Workshop Report on Preconstruction Research Recommendations (U.S. Offshore Wind Synthesis of Environmental Effects Research (SEER) Project)

In May 2022, the U.S. Offshore Wind Synthesis of Environmental Effects Research (SEER) project team hosted a stakeholder workshop focused on preconstruction (baseline) research needs for potential floating offshore wind (OSW) energy development on the U.S. Pacific Coast, including California, Oregon, and Washington. Prior to the workshop, the SEER team developed a set of initial synthesized research recommendations that were identified based on a review of relevant, publicly available resources and with advisory group input. The workshop covered three marine life breakout groups on subsequent days to discuss research recommendations related to 1) marine mammals and sea turtles, 2) fish and invertebrates, and 3) birds and bats. As part of the workshop, over a hundred participants from the public and private sectors provided feedback on various aspects of the initial research recommendations, including associated data and knowledge gaps, benefits/limitations of available methods and technologies, and technological advancements or infrastructure needed to address the recommendation. Approximately 1,000 total comments were received on the workshop MURAL boards and were synthesized in this report. Based on workshop feedback, SEER developed a final database of over 500 specific research recommendations based on more than 40 resources. In Fall 2022, the full database and a tool with updated synthesized research recommendations were disseminated on Tethys (https://tethys.pnnl.gov) to assist with informing future funding opportunities and research programming. There is a continued need to improve awareness of the potential environmental effects, monitoring technologies, and management strategies for floating OSW energy development on the U.S. Pacific Coast. Coordination of these activities will require the sustained involvement of multiple stakeholders from across sectors. Beyond the baseline considerations discussed in this workshop, future state-of-the-science activities should be planned to consider research needs across wind energy life cycle phases for all relevant wildlife taxa and associated habitat and ecosystem processes.

17 WIND ENERGY↗
NASA NTRS1972

A detailed gravimetric geoid from North America to Eurasia

A detailed gravimetric geoid of the United States, North Atlantic, and Eurasia, which was computed from a combination of satellite derived and surface gravity data, is presented. The precision of this detailed geoid is + or - 2 to + or - 3 m in the continents but may be in the range of 5 to 7 m in those areas where data is sparse. Comparisons of the detailed gravimetric geoid with results of Rapp, Fischer, and Rice for the United States, Bomford in Europe, and Heiskanen and Fischer in India are presented. Comparisons are also presented with geoid heights from satellite solutions for geocentric station coordinates in North America, the Caribbean, and Europe.

Vincent, S. F.↗
NASA NTRS1972

Numerical solutions of the Navier-Stokes equations for the supersonic laminar flow over a two-dimensional compression corner

Numerical solutions have been obtained for the supersonic, laminar flow over a two-dimensional compression corner. These solutions were obtained as steady-state solutions to the unsteady Navier-Stokes equations using the finite difference method of Brailovskaya, which has second-order accuracy in the spatial coordinates. Good agreement was obtained between the computed results and wall pressure distributions measured experimentally for Mach numbers of 4 and 6.06, and respective Reynolds numbers, based on free-stream conditions and the distance from the leading edge to the corner. In those calculations, as well as in others, sufficient resolution was obtained to show the streamline pattern in the separation bubble. Upstream boundary conditions to the compression corner flow were provided by numerically solving the unsteady Navier-Stokes equations for the flat plate flow field, beginning at the leading edge. The compression corner flow field was enclosed by a computational boundary with the unknown boundary conditions supplied by extrapolation from internally computed points.

Carter, J. E.↗
NASA NTRS1972

A detailed gravimetric geoid of North America, Eurasia, and Australia

A detailed gravimetric geoid of North America, the North Atlantic, Eurasia, and Australia computed from a combination of satellite-derived and surface 1 x 1 gravity data, is presented. Using a consistent set of parameters, this geoid is referenced to an absolute datum. The precision of this detailed geoid is + or - 2 meters in the continents but may be in the range of 5 to 7 meters in those areas where data was sparse. Comparisons of the detailed gravimetric geoid with results of Rice for the United States, Bomford and Fischer in Eurasia, and Mather in Australia are presented. Comparisons are also presented with geoid heights from satellite solutions for geocentric station coordinates in North America, the Caribbean, Europe, and Australia.

Vincent, S.↗
NASA NTRS1979

Semiclassical study of reactive scattering in a laser field - F + H2 + barred-h times omega times /1.06 microns/ system

Semiclassical calculations of collinear F+H2(nu = 0) reactive and inelastic scattering in an Nd-glass laser field of various intensities are described. The decoupling approximation developed for the Miller-George theory is used for nonadiabatic transitions between the electronic-field surfaces, and special attention is paid to the choice of a proper coordinate system for applying the decoupling approximation. An increase in the total reaction probability and population ratio of the nu = 3 over nu = 2 vibrational state of HF occurs suddenly as the field intensity increases beyond 10 TW/sq cm. It is found that in a laser field the H2 molecule can be vibrationally excited while the F atom is electronically excited.

Yuan, J.-M.↗
NASA NTRS1979

Decoupling control of a long flexible beam in orbit

The paper presents a method of control for large flexible systems using state variable feedback, with a long flexible beam given as an example. These feedback gains are selected: (1) based on the decoupling of the original coordinates and to obtain proper damping and (2) by applying the linear regulator problem to the individual modal coordinates separately. It is shown that the linear control law thus obtained are then evaluated by numerical integration of the non-linear system equations. Also included are results showing the effects (control spillover) on the uncontrolled modes when the number of controllers is less than the number of modes, and the effects of inaccurate knowledge of the control influence coefficients which lead to errors in the calculated feedback gains.

Reddy, A. S. S. R.↗
NASA NTRS1992

An approximate solution for interlaminar stresses in laminated composites: Applied mechanics program

An approximate solution for interlaminar stresses in finite width, laminated composites subjected to uniform extensional, and bending loads is presented. The solution is based upon the principle of minimum complementary energy and an assumed, statically admissible stress state, derived by considering local material mismatch effects and global equilibrium requirements. The stresses in each layer are approximated by polynomial functions of the thickness coordinate, multiplied by combinations of exponential functions of the in-plane coordinate, expressed in terms of fourteen unknown decay parameters. Imposing the stationary condition of the laminate complementary energy with respect to the unknown variables yields a system of fourteen non-linear algebraic equations for the parameters. Newton's method is implemented to solve this system. Once the parameters are known, the stresses can be easily determined at any point in the laminate. Results are presented for through-thickness and interlaminar stress distributions for angle-ply, cross-ply (symmetric and unsymmetric laminates), and quasi-isotropic laminates subjected to uniform extension and bending. It is shown that the solution compares well with existing finite element solutions and represents an improved approximate solution for interlaminar stresses, primarily at interfaces where global equilibrium is satisfied by the in-plane stresses, but large local mismatch in properties requires the presence of interlaminar stresses.

Rose, Cheryl A.↗
NASA NTRS2000

Observations and Modeling of the Transient General Circulation of the North Pacific Basin

Because of recent progress in satellite altimetry and numerical modeling and the accumulation and archiving of long records of hydrographic and meteorological variables, it is becoming feasible to describe and understand the transient general circulation of the ocean (i.e., variations with spatial scales larger than a few hundred kilometers and time scales of seasonal and longer-beyond the mesoscale). We have carried out various studies in investigation of the transient general circulation of the Pacific Ocean from a coordinated analysis of satellite altimeter data, historical hydrographic gauge data, scatterometer wind observations, reanalyzed operational wind fields, and a variety of ocean circulation models. Broadly stated, our goal was to achieve a phenomenological catalogue of different possible types of large-scale, low-frequency variability, as a context for understanding the observational record. The approach is to identify the simplest possible model from which particular observed phenomena can be isolated and understood dynamically and then to determine how well these dynamical processes are represented in more complex Oceanic General Circulation Models (OGCMs). Research results have been obtained on Rossby wave propagation and transformation, oceanic intrinsic low-frequency variability, effects of surface gravity waves, pacific data analyses, OGCM formulation and developments, and OGCM simulations of forced variability.

McWilliams, James C.↗
NASA NTRS2016

A Satellite Data-Driven, Client-Server Decision Support Application for Agricultural Water Resources Management

Water cycle extremes such as droughts and floods present a challenge for water managers and for policy makers responsible for the administration of water supplies in agricultural regions. In addition to the inherent uncertainties associated with forecasting extreme weather events, water planners need to anticipate water demands and water user behavior in a typical circumstances. This requires the use decision support systems capable of simulating agricultural water demand with the latest available data. Unfortunately, managers from local and regional agencies often use different datasets of variable quality, which complicates coordinated action. In previous work we have demonstrated novel methodologies to use satellite-based observational technologies, in conjunction with hydro-economic models and state of the art data assimilation methods, to enable robust regional assessment and prediction of drought impacts on agricultural production, water resources, and land allocation. These methods create an opportunity for new, cost-effective analysis tools to support policy and decision-making over large spatial extents. The methods can be driven with information from existing satellite-derived operational products, such as the Satellite Irrigation Management Support system (SIMS) operational over California, the Cropland Data Layer (CDL), and using a modified light-use efficiency algorithm to retrieve crop yield from the synergistic use of MODIS and Landsat imagery. Here we present an integration of this modeling framework in a client-server architecture based on the Hydra platform. Assimilation and processing of resource intensive remote sensing data, as well as hydrologic and other ancillary information occur on the server side. This information is processed and summarized as attributes in water demand nodes that are part of a vector description of the water distribution network. With this architecture, our decision support system becomes a light weight 'app' that connects to the server to retrieve the latest information regarding water demands, land use, yields and hydrologic information required to run different management scenarios. Furthermore, this architecture ensures all agencies and teams involved in water management use the same, up-to-date information in their simulations.

Agricultural↗