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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 739 records · Page 41
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Experimental Testing of a Floating Oscillating Surge Wave Energy Converter at Hinsdale Wave Research Laboratory

In order to generate a public data set that can be used to validate Wave Energy Converter (WEC) numerical codes, such as WEC-Sim, Sandia National Laboratories led an experimental testing campaign of a 1:33 scale Floating Oscillating Surge Wave Energy Converter (FOSWEC) in the Directional Wave Basin at Oregon State University's Hinsdale Wave Research Laboratory. Testing was performed in two phases; Phase 1 testing was completed in November - December 2015, and Phase 2 testing was completed in May - June 2016. This experimental testing report details the selection and design of a FOSWEC, experimental setup and tests, and overview of the resulting dataset from Phase 1 and Phase 2 testing.

16 TIDAL AND WAVE POWER↗
DOE OSTI2016

Final Report, DOE Early Career Award: Predictive modeling of complex physical systems: new tools for statistical inference, uncertainty quantification, and experimental design

Predictive simulation of complex physical systems increasingly rests on the interplay of experimental observations with computational models. Key inputs, parameters, or structural aspects of models may be incomplete or unknown, and must be developed from indirect and limited observations. At the same time, quantified uncertainties are needed to qualify computational predictions in the support of design and decision-making. In this context, Bayesian statistics provides a foundation for inference from noisy and limited data, but at prohibitive computional expense. This project intends to make rigorous predictive modeling *feasible* in complex physical systems, via accelerated and scalable tools for uncertainty quantification, Bayesian inference, and experimental design. Specific objectives are as follows: 1. Develop adaptive posterior approximations and dimensionality reduction approaches for Bayesian inference in high-dimensional nonlinear systems. 2. Extend accelerated Bayesian methodologies to large-scale {\em sequential} data assimilation, fully treating nonlinear models and non-Gaussian state and parameter distributions. 3. Devise efficient surrogate-based methods for Bayesian model selection and the learning of model structure. 4. Develop scalable simulation/optimization approaches to nonlinear Bayesian experimental design, for both parameter inference and model selection. 5. Demonstrate these inferential tools on chemical kinetic models in reacting flow, constructing and refining thermochemical and electrochemical models from limited data. Demonstrate Bayesian filtering on canonical stochastic PDEs and in the dynamic estimation of inhomogeneous subsurface properties and flow fields.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

DOE Microreactor Program: Summary of Experimental Capabilities Development and Activities

This document provides a summary of the experimental capabilities and activities developed and currently performed under the U.S. Department of Energy’s (DOE’s) Microreactor Program. These capabilities, along with other laboratory capabilities, are available to support developer and other stakeholder needs. Specific experimental capabilities described in this document include the single primary heat extraction and removal emulator (SPHERE), the microreactor agile non-nuclear experimental test bed (MAGNET), microreactor applications research validation and evaluation (MARVEL), yttrium hydride fabrication, the Hypatia critical experiment series, and a brief overview of the National Criticality Experiments Research Center (NCERC), which provides the platform to conduct experiments and training with critical assemblies and fissionable material.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2018

SPRUCE Bog Surface Elevation Assessments with SPRUCE Elevation Transect Instrument, Marcell Experimental Forest, Minnesota, 2013-2025

This data set reports plot-specific bog surface elevation measurements collected with the SPRUCE Elevation Transect (SET) instrument at the Spruce and Peatland Responses Under Changing Environments (SPRUCE) experimental site within the Marcell Experimental Forest in northern Minnesota, USA. The SET instrument is a modified version of the Cahoon et al. (2002) surface elevation table instrument. The device is mounted to fixed stands that are anchored in deep sediments, making it capable of identifying subtle changes in bog surface elevation over time. Measurements are reported as absolute elevation in meters above mean sea level (amsl) for two locations in each of the SPRUCE experimental treatment plots and additional ambient boardwalk plots: 4, 5, 6, 7, 8, 9, 10, 11, 13, 14, 15, 16, 17, 19, 20 and 21. Measurements were collected from June 2013 through September 2025 (2013-06-02 to 2025-09-08). Changes in bog surface elevation may indicate alterations in the carbon and water cycles due to changing environmental conditions. This data set contains one data file in comma separate (*.csv) format. Additional metadata are provided: one data dictionary and a file-level metadata file in comma separate (.csv) format and a user guide in PDF (*.pdf) format.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2019

SPRUCE NDVI Data from Selected SPRUCE Experimental Plots, 2016-2018

This dataset consists of observations of Normalized Difference Vegetation Index (NDVI) observations from the Spruce and Peatland Responses Under Changing Environments (SPRUCE) experimental site within the Marcell Experimental Forest in northern Minnesota, USA. Measurements were collected via stationary sensors positioned 1.5 meter above unobstructed areas of the ground layer. Sensors were installed above undisturbed community composition plots, that are not instrumented or destructively sampled in any way, in six of the ten chambered SPRUCE experimental study plots located in the S1-Bog. Spectral data (630 and 800 nanometers) were collected at 10-minute intervals over a field of view of ~53 cm in diameter beginning May 6, 2016. Data collection ended at a different time for each sensor as batteries discharged – ranging from January 1, 2018 to April 1, 2018. The spectral sensors were manufactured by Decagon Inc., (now METER) for observation of ecosystem canopies. Sensors were deployed at the beginning of the 2016 growing season in +0, +4.5, and +9.0 C temperature treatments, with one each in an ambient and elevated carbon dioxide (CO2) plot, for a total of six sensors. These data have been analyzed and reported on in McPartland et al (2018). This dataset contains one data file in comma-separate values (*.csv) format and PDF (*.pdf) file containing plot maps. Additional metadata are provided: a data dictionary and a file-level metadata file in comma-separate values (.csv) format and a user guide in PDF (*.pdf) format.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2019

SPRUCE Fungal Necromass Litter Bag Decomposition Study in SPRUCE Experimental Plots, 2016-2018

This dataset provided the results of a 2-year fungal necromass litter bag decomposition study at the Spruce and Peatland Responses Under Changing Environments (SPRUCE) experimental site within the Marcell Experimental Forest in northern Minnesota, USA. Necromass from four mycorrhizal fungal species that naturally occur and associate with either the ectomycorrhizal (EM) tree hosts or ericoid mycorrhizal (ERM) shrubs in the S1 Bog site and vary in melanin content (Cenococcum geophilum Fr., Suillus grisellus, Meliniomyces bicolor, and Oideodendron griseum) were incubated in situ in SPRUCE experimental treatment chambers for 3, 12, and 24 months duration beginning in June of 2016 and ending in June of 2018. Analyses of the necromass included pre-incubation chemistry and post-incubation mass loss and Fourier transform infrared (FTIR) spectroscopy of remaining fungal necromass. These data were used in analyses in Fernandez et al (2019). This dataset contains three data files in comma-separate values (*.csv) format. Additional metadata are provided: three data dictionaries and a file-level metadata file in comma-separate values (.csv) format and a user guide in PDF (*.pdf) format.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

SPRUCE High-Resolution Minirhizotrons in an Experimentally-Warmed Peatland Provide an Unprecedented Glimpse at Fine Roots and their Fungal Partners: Supporting Data

Images were collected using first of their kind, non-destructive, high-resolution automated minirhizotrons (RhizoSystems, LLC) to assess the response of plant fine-root and fungal mycelium dynamics to elevated temperatures after 4-6 years of whole-ecosystem warming and exposure to elevated carbon dioxide concentrations (e[CO2]) in a peat bog where the SPRUCE (Spruce and Peatland Responses Under Changing Environments) experiment is located. We focused on two SPRUCE experimental plots: Plot 10 has elevated temperature (+9°C) and plot 19 is a control (+0°C). Both have elevated carbon dioxide (e[CO2]). Changes in root and fungal abundance with warming were estimated from a timeseries of landscape-level mosaiced images for each plot by measuring the proportional abundance of five belowground classes: fine roots of vascular plants, ectomycorrhizas, fungal hyphae, fungal rhizomorphs, and fungal sporocarps. To examine root and fungal phenology responses to warming, the length per individual root or fungal structure (except fungal hyphae that did not grow linearly but rather increased in areal coverage) were measured per image area of a set of timeseries patch-level mosaiced images for each plot. The experimental work was conducted in a Picea mariana [black spruce] – Sphagnum spp. bog forest in northern Minnesota, 40 km north of Grand Rapids, in the USDA Forest Service Marcell Experimental Forest (MEF). This ecosystem, which is located at the southern margin of the boreal forest, is considered especially vulnerable to climate change and anticipated to be near its tipping point. These data were used in analyses published in Defrenne et al (2021). This dataset contains 5 data files in comma-separate values (*.csv) format and a compressed folder (*.zip) containing 383 JPEG (*.jpg) images. Data files contain landscape-level assessment of belowground class abundance, patch-level growth phenology, and environmental variables (originally published in Hanson et al., 2016 and Hanson et al 2020). Images were collected with automated minirhizotrons and analyzed for phenology. Additional metadata are provided: 5 data dictionaries and a file-level metadata file in comma-separate values (.csv) format and a user guide in PDF (*.pdf) format.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

SPRUCE Redox-Active Subsurface Organic Matter, Marcell Experimental Forest, Minnesota, 2023

This dataset contains measurements that report on the effects of the SPRUCE experimental treatments on redox-active organic matter (RAOM) reduction (Valenzuela and Cervantes, 2021). Measurements occurred at the SPRUCE Experiment site in the Marcell Experimental Forest in northern Minnesota, USA. This work is also a follow-up to Rush et al. (2021a) which investigated effects of temperature on RAOM reduction after two years of experimental warming (Rush et al. 2021b). This follow-up dataset addresses two main questions; (i) How does warming and elevated carbon dioxide (CO2) directly affect in situ RAOM reduction, and subsequent methane (CH4) and CO2 production, across the peat depth profile? and (ii) How has long-term warming and elevated CO2 changed the total RAOM pool, and subsequent CH4 and CO2 production, across the peat depth profile? This dataset reports electron shuttling capacity (a proxy for RAOM reduction; Keller, and Takagi, 2013) and carbon dioxide (CO2) and methane (CH4) concentrations both in one-week in situ incubations (2023-05-31 to 2023-08-01) and 42-day laboratory incubations from peat collected in 2023 (2023-05-31 to 2023-06-26). Laboratory incubations also measured acetate concentrations. The 2023 laboratory incubations were also compared with laboratory incubations conducted on peat collected in 2016 (Rush et al. 2021b). This dataset contains three data files in comma-separate (.csv) format. Additional metadata are provided: three data dictionaries and a file-level metadata file in comma separate (.csv) format and a user guide in PDF (*.pdf) format.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2015

Experimental and Computational Sonic Boom Assessment of Boeing N+2 Low Boom Models

Near-field pressure signatures were measured and computational predictions made for several sonic boom models representing Boeing's Quiet Experimental Validation Concept (QEVC) supersonic transport, as well as three axisymmetric calibration models. Boeing developed the QEVC under a NASA Research Announcement (NRA) contract for Experimental Systems Validations for N+2 Supersonic Commercial Transport Aircraft, which was led by the NASA High Speed Project under the Fundamental Aeronautics Program. The concept was designed to address environmental and performance goals given in the NRA, specifically for low sonic boom loudness levels and high cruise efficiency, for an aircraft anticipated to enter service in the 2020 timeframe. Wind tunnel tests were conducted on the aircraft and calibration models during Phases I and II of the NRA contract from 2011 to 2013 in the NASA Ames 9- by 7-Foot and NASA Glenn 8- by 6-Foot Supersonic Wind Tunnels. Sonic boom pressure signatures were acquired primarily at Mach 1.6 and 1.8, and force and moment data were acquired from Mach 0.8 to 1.8. The sonic boom test data were obtained using a 2-in. flat-top pressure rail and a 14-in. round-top tapered "reflection factor 1" (RF1) pressure rail. Both rails capture an entire pressure signature in one data point, and successive signatures at varying positions along or above the rail were used to improve data quality through spatial averaging. The sonic boom data obtained by the rails were validated with high-fidelity numerical simulations of off-body pressures using the CFD codes USM3D, Cart3D, and OVERFLOW. The test results from the RF1 rail showed good agreement between the computational and experimental data when a variety of testing techniques including spatial averaging of a series of pressure signatures were employed, however, reflections off the 2-in. flat-top rail caused distortions in the signatures that did not agree with the CFD predictions. The 9 x 7 and 8 x 6 wind tunnels generally produced comparable data.

pressure signature↗
NASA NTRS2012

Experimental Validation of Pulse Phase Tracking for X-Ray Pulsar Based

Pulsars are a form of variable celestial source that have shown to be usable as aids for autonomous, deep space navigation. Particularly those sources emitting in the X-ray band are ideal for navigation due to smaller detector sizes. In this paper X-ray photons arriving from a pulsar are modeled as a non-homogeneous Poisson process. The method of pulse phase tracking is then investigated as a technique to measure the radial distance traveled by a spacecraft over an observation interval. A maximum-likelihood phase estimator (MLE) is used for the case where the observed frequency signal is constant. For the varying signal frequency case, an algorithm is used in which the observation window is broken up into smaller blocks over which an MLE is used. The outputs of this phase estimation process were then looped through a digital phase-locked loop (DPLL) in order to reduce the errors and produce estimates of the doppler frequency. These phase tracking algorithms were tested both in a computer simulation environment and using the NASA Goddard Space flight Center X-ray Navigation Laboratory Testbed (GXLT). This provided an experimental validation with photons being emitted by a modulated X-ray source and detected by a silicon-drift detector. Models of the Crab pulsar and the pulsar B1821-24 were used in order to generate test scenarios. Three different simulated detector trajectories were used to be tracked by the phase tracking algorithm: a stationary case, one with constant velocity, and one with constant acceleration. All three were performed in one-dimension along the line of sight to the pulsar. The first two had a constant signal frequency and the third had a time varying frequency. All of the constant frequency cases were processed using the MLE, and it was shown that they tracked the initial phase within 0.15% for the simulations and 2.5% in the experiments, based on an average of ten runs. The MLE-DPLL cascade version of the phase tracking algorithm was used in the varying frequency case. This resulted in tracking of the phase and frequency by the DPLL outputs in both the simulation and experimental environments. The crab pulsar was experimentally tested with a trajectory with a higher acceleration. In this case the phase error tended toward zero as the observation extended to 250 seconds and the doppler frequency error tended to zero in under 100 seconds.

Experimental↗
NASA NTRSDate not supplied

Experimental Setup for Mechanically Testing Subscale Triangular, Rollable, and Collapsible Deployable Composite Booms

High-strain composite deployable space structures are used for space infrastructure and science applications such as solar array supports, antennae, camera masts, and lightweight structures supporting solar sailing propulsion ele-ments. Triangular, Rollable, and Collapsible (TRAC) deployable composite booms are one example of a high-strain composite deployable structure and were studied using novel experimental test and characterization methods developed under the Gravity Offloading and Analysis of Long Imperfection-sensitive Ele-ments (GOALIE) project. In the present work, a subscale 7-m-long TRAC boom was suspended vertically to orient gravity along the length of the boom. By ori-enting vertically, highly nonlinear and unstable behavior often encountered dur-ing horizontally oriented gravity offload testing of similar structures was reduced. Pretest analytical predictions of TRAC booms indicated three unique failure modes, loads, and locations for three unique loading cases of in-plane bending, out-of-plane bending, and axial compression. To investigate the predicted behav-ior, an experimental test was set up to impart mechanical loads to a subscale TRAC boom. The experimental setup, loading cases, and instrumentation used to characterize the mechanical response of a subscale TRAC boom are described in this paper.

High-strain composites↗
NASA NTRSDate not supplied

Experimental Setup for Mechanically Testing Subscale Triangular, Rollable, and Collapsible Deployable Composite Booms

High-strain composite deployable space structures are used for space infrastructure and science applications such as solar array supports, antennae, camera masts, and lightweight structures supporting solar sailing propulsion elements. Triangular, Rollable, and Collapsible (TRAC) deployable composite booms are one example of a high-strain composite deployable structure and were studied using novel experimental test and characterization methods developed under the Gravity Offloading and Analysis of Long Imperfection-sensitive Elements (GOALIE) project. In the present work, a subscale 7-m-long TRAC boom was suspended vertically to orient gravity along the length of the boom. By orienting vertically, highly nonlinear and unstable behavior often encountered during horizontally oriented gravity offload testing of similar structures was reduced. Pretest analytical predictions of TRAC booms indicated three unique failure modes, loads, and locations for three unique loading cases of in-plane bending, out-of-plane bending, and axial compression. To investigate the predicted behavior, an experimental test was set up to impart mechanical loads to a subscale TRAC boom. The experimental setup, loading cases, and instrumentation used to characterize the mechanical response of a subscale TRAC boom are described in this paper.

Experimental testing↗
DOE OSTI2024

BISON Simulated and Experimental Fission Product Release Comparisons from Reradiated AGR-3/4 Compacts During High Temperature Heating Tests

The fuel performance modeling code BISON was used to predict the release of fission products iodine-131 (131I), xenon-133 (133Xe), and krypton-85 (85Kr) from four re-irradiated AGR-3/4 fuel compacts containing tristructural isotropic (TRISO) coated particles during high-temperature isothermal heating tests. The AGR-3/4 fuel compacts were irradiated in the Advanced Test Reactor (ATR) as part of the third and fourth series of planned experiments to support the Advanced Gas Reactor (AGR) Program. They were subsequently stored and re-irradiated in the Neutron Radiography (NRAD) reactor for approximately five days and then stored for another five to eight days before being subjected to isothermal heating tests in the Fuel Accident Condition Simulation (FACS furnace) for 200 to 300 hours at temperatures between 1000°C and 1600°C to evaluate fission product release at elevated temperatures. New nuclide-specific fission product source term models for the three nuclides of interest were developed using the reactor multiphysics code Griffin and implemented into BISON to support this work. The new source term models were incorporated into coupled compact- and particle-scale BISON simulations, which predict spatially- and temporally-resolved radionuclide generation, radioactive decay, transport, and release throughout the entire irradiation history, including the initial ATR irradiation, NRAD re-irradiations, FACS heating tests, and intermediate periods spent in storage. The experimentally measured fission product release from the heating tests were compared to modeling release predictions calculated by BISON to evaluate how well the code compares to experimental results. Overall, the experimental measured and BISON predicted comparative release results varied but generally agreed to within 5 particle equivalents. Comparative release results identified general observations to take into consideration to help refine future models and reduce uncertainties associated with both the measurement results and predictive results. This includes developing new uranium oxycarbide (UCO) specific kernel diffusivities for the three isotopes examined to more accurately reflect the material properties of the fuel form. Deriving new diffusivities will aid in producing a more informed BISON model

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2016

Experimental particle formation rates spanning tropospheric sulfuric acid and ammonia abundances, ion production rates, and temperatures

Abstract Binary nucleation of sulfuric acid and water as well as ternary nucleation involving ammonia are thought to be the dominant processes responsible for new particle formation (NPF) in the cold temperatures of the middle and upper troposphere. Ions are also thought to be important for particle nucleation in these regions. However, global models presently lack experimentally measured NPF rates under controlled laboratory conditions and so at present must rely on theoretical or empirical parameterizations. Here with data obtained in the European Organization for Nuclear Research CLOUD (Cosmics Leaving OUtdoor Droplets) chamber, we present the first experimental survey of NPF rates spanning free tropospheric conditions. The conditions during nucleation cover a temperature range from 208 to 298 K, sulfuric acid concentrations between 5 × 10 5 and 1 × 10 9 cm −3 , and ammonia mixing ratios from zero added ammonia, i.e., nominally pure binary, to a maximum of ~1400 parts per trillion by volume (pptv). We performed nucleation studies under pure neutral conditions with zero ions being present in the chamber and at ionization rates of up to 75 ion pairs cm −3 s −1 to study neutral and ion‐induced nucleation. We found that the contribution from ion‐induced nucleation is small at temperatures between 208 and 248 K when ammonia is present at several pptv or higher. However, the presence of charges significantly enhances the nucleation rates, especially at 248 K with zero added ammonia, and for higher temperatures independent of NH 3 levels. We compare these experimental data with calculated cluster formation rates from the Atmospheric Cluster Dynamics Code with cluster evaporation rates obtained from quantum chemistry.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Surface Segregation Studies in Ternary Noble Metal Alloys: Comparing DFT and Machine Learning with Experimental Data

Abstract Surface segregation, whereby the surface composition of an alloy differs systematically from the bulk, has historically been hard to study, because it requires experimental and modeling methods that span alloy composition space. In this work, we study surface segregation in catalytically relevant noble and platinum‐group metal alloys with a focus on three ternary systems: AgAuCu, AuCuPd, and CuPdPt. We develop a data set of 2478 fcc slabs with those compositions including all three low‐index crystallographic orientations relaxed with Density Functional Theory using the PBEsol functional with D3 dispersion corrections. We fine‐tune a machine learning model on this data and use the model in a series of 1800 Monte Carlo simulations spanning ternary composition space for each surface orientation and ternary chemical system. The results of these simulations are validated against prior experimental surface segregation data collected using composition spread alloy films for AgAuCu and AuCuPd. Our findings reveal that simulations conducted using the (110) orientation most closely match experimentally observed surface segregation trends, and while predicted trends qualitatively match observation, biases in the PBEsol functional limit numeric accuracy. This study advances understanding of surface segregation and the utility of computational studies and highlights the need for further improvements in simulation accuracy.

Chemistry↗
DOE OSTI2020

Tropical understory herbaceous community responds more strongly to hurricane disturbance than to experimental warming

The effects of climate change on tropical forests may have global consequences due to the forests’ high biodiversity and major role in the global carbon cycle. In this study, we document the effects of experimental warming on the abundance and composition of a tropical forest floor herbaceous plant community in the Luquillo Experimental Forest, Puerto Rico. This study was conducted within Tropical Responses to Altered Climate Experiment (TRACE) plots, which use infrared heaters under free-air, open-field conditions, to warm understory vegetation and soils + 4°C above nearby control plots. Hurricanes Irma and María damaged the heating infrastructure in the second year of warming, therefore, the study included one pretreatment year, one year of warming, and one year of hurricane response with no warming. We measured percent leaf cover of individual herbaceous species, fern population dynamics, and species richness and diversity within three warmed and three control plots. Results showed that one year of experimental warming did not significantly affect the cover of individual herbaceous species, fern population dynamics, species richness, or species diversity. In contrast, herbaceous cover increased from 20% to 70%, bare ground decreased from 70% to 6%, and species composition shifted pre to posthurricane. The negligible effects of warming may have been due to the short duration of the warming treatment or an understory that is somewhat resistant to higher temperatures. Our results suggest that climate extremes that are predicted to increase with climate change, such as hurricanes and droughts, may cause more abrupt changes in tropical forest understories than longer-term sustained warming.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Vibrational Spectra of HNIW and its Isotopologues: A Combined Experimental and Computational Study

Incorporating isotopically labelled materials in degradation experiments could help unravel the mechanism(s) of decomposition through use of the kinetic isotope effect. Characterizing synthesized isotopologues however requires an understanding of what observable signals are affected by the isotopic substitution. As vibrational spectroscopy can distinguish between isotopologues, it is an ideal characterization technique to evaluate isotopic variants. To this end, the vibrational spectra of HNIW and its deuterated ( 2 H), 13 C, 15 N (all), 15 N (nitro), and 18 O isotopologues have been computationally predicted in the gas phase using density functional theory. These results are compared to experimentally measured FTIR/ATR and Raman spectra of both unsubstituted HNIW and 15 N-labeled HNIW in which the six nitro groups were synthetically tagged with 15 N atoms ( 15 N nitro -HNIW). The experimental isotopic frequency shift for the -NO 2 asymmetric stretching frequencies agrees with that theoretically calculated (~35.7 cm-1 vs. 36.5cm-1, respectively). Furthermore, analysis of the theoretically predicted frequency shifts for all isotopologues suggest the -NO 2 bending modes are lower in frequency than previously reported. This assignment is supported by the experimentally measured isotopic shift of ~10.1 cm -1 for these features (consistent with the predicted shift of ~13.1 cm -1 ). This work expands our current understanding of the vibrational modes in HNIW as well as provides a method for future work on similar systems.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Theoretical and experimental evidence of conformational transformation in stereoisomers of nucleoside analogues

A theoretical and experimental characterization of N(1)-(2',3'-dihydroxypropil)thymine (DHPT), a potential prebiotic nucleoside analogue of 5-methyluridine, is performed. A proposed methodology based on a solvation method was used to study conformational transformations of the different low-energy conformers of DHPT according to time-dependent IR spectroscopy. NMR and CD spectroscopy provides additional evidence of these transformations. The conformational transformations appear to be due to solvent and DHPT interactions. This highlights the importance of experimental conditions on conformer ratio equilibrium, in particular, the interpretation of experimental conditions used for determining the stereoisomers' absolute configuration.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗