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NASA NTRS2011

Highly Accurate Quartic Force Fields, Vibrational Frequencies, and Spectroscopic Constants for Cyclic and Linear C3H3(+)

High levels of theory have been used to compute quartic force fields (QFFs) for the cyclic and linear forms of the C H + molecular cation, referred to as c-C H + and I-C H +. Specifically the 33 3333 singles and doubles coupled-cluster method that includes a perturbational estimate of connected triple excitations, CCSD(T), has been used in conjunction with extrapolation to the one-particle basis set limit and corrections for scalar relativity and core correlation have been included. The QFFs have been used to compute highly accurate fundamental vibrational frequencies and other spectroscopic constants using both vibrational 2nd-order perturbation theory and variational methods to solve the nuclear Schroedinger equation. Agreement between our best computed fundamental vibrational frequencies and recent infrared photodissociation experiments is reasonable for most bands, but there are a few exceptions. Possible sources for the discrepancies are discussed. We determine the energy difference between the cyclic and linear forms of C H +, 33 obtaining 27.9 kcal/mol at 0 K, which should be the most reliable available. It is expected that the fundamental vibrational frequencies and spectroscopic constants presented here for c-C H + 33 and I-C H + are the most reliable available for the free gas-phase species and it is hoped that 33 these will be useful in the assignment of future high-resolution laboratory experiments or astronomical observations.

Huang, Xinchuan↗

NASA NTRS2011

Remote Sensing of Salinity: The Dielectric Constant of Sea Water

Global monitoring of sea surface salinity from space requires an accurate model for the dielectric constant of sea water as a function of salinity and temperature to characterize the emissivity of the surface. Measurements are being made at 1.413 GHz, the center frequency of the Aquarius radiometers, using a resonant cavity and the perturbation method. The cavity is operated in a transmission mode and immersed in a liquid bath to control temperature. Multiple measurements are made at each temperature and salinity. Error budgets indicate a relative accuracy for both real and imaginary parts of the dielectric constant of about 1%.

LeVine, David M.↗

NASA NTRS2012

The Possible Interstellar Anion CH2CN-: Spectroscopic Constants, Vibrational Frequencies, and Other Considerations

The A 1B1 <-1A0 excitation into the dipole-bound state of the cyanomethyl anion (CH2CN􀀀) has been hypothesized as the carrier for one di use interstellar band. However, this particular molecular system has not been detected in the interstellar medium even though the related cyanomethyl radical and the isoelectronic ketenimine molecule have been found. In this study we are employing the use of proven quartic force elds and second-order vibrational perturbation theory to compute accurate spectroscopic constants and fundamental vibrational frequencies for ~X 1A0 CH2CN􀀀 in order to assist in laboratory studies and astronomical observations. Keywords: Astrochemistry, ISM: molecular anions, Quartic force elds, Rotational constants, Vibrational frequencies

Astrochemistry↗

NASA NTRS2012

Carnegie Hubble Program: A Mid-Infrared Calibration of the Hubble Constant

Using a mid-infrared calibration of the Cepheid distance scale based on recent observations at 3.6 micrometers with the Spitzer Space Telescope, we have obtained a new, high-accuracy calibration of the Hubble constant. We have established the mid-IR zero point of the Leavitt law (the Cepheid period-luminosity relation) using time-averaged 3.6 micrometers data for 10 high-metallicity, MilkyWay Cepheids having independently measured trigonometric parallaxes. We have adopted the slope of the PL relation using time-averaged 3.6micrometers data for 80 long-period Large Magellanic Cloud (LMC) Cepheids falling in the period range 0.8 < log(P) < 1.8.We find a new reddening-corrected distance to the LMC of 18.477 +/- 0.033 (systematic) mag. We re-examine the systematic uncertainties in H(sub 0), also taking into account new data over the past decade. In combination with the new Spitzer calibration, the systematic uncertainty in H(sub 0) over that obtained by the Hubble Space Telescope Key Project has decreased by over a factor of three. Applying the Spitzer calibration to the Key Project sample, we find a value of H(sub 0) = 74.3 with a systematic uncertainty of +/-2.1 (systematic) kilometers per second Mpc(sup −1), corresponding to a 2.8% systematic uncertainty in the Hubble constant. This result, in combination with WMAP7measurements of the cosmic microwave background anisotropies and assuming a flat universe, yields a value of the equation of state for dark energy, w(sub 0) = −1.09 +/- 0.10. Alternatively, relaxing the constraints on flatness and the numbers of relativistic species, and combining our results with those of WMAP7, Type Ia supernovae and baryon acoustic oscillations yield w(sub 0) = −1.08 +/- 0.10 and a value of N(sub eff) = 4.13 +/- 0.67, mildly consistent with the existence of a fourth neutrino species.

Program↗

NASA NTRS2014

Infrared Spectra and Optical Constants of Astronomical Ices: II. Ethane and Ethylene

Infrared spectroscopic observations have established the presence of hydrocarbon ices on Pluto and other TNOs, but the abundances of such molecules cannot be deduced without accurate optical constants (n, k) and reference spectra. In this paper we present our recent measurements of near- and mid-infrared optical constants for ethane (C2H6) and ethylene (C2H4) in multiple ice phases and at multiple temperatures. As in our recent work on acetylene (C2H2), we also report new measurements of the index of refraction of each ice at 670 nm. Comparisons are made to earlier work where possible, and electronic versions of our new results are made available.

Ices↗

NASA NTRS2015

Infrared Spectra and Optical Constants of Elusive Amorphous Methane

New and accurate laboratory results are reported for amorphous methane (CH4) ice near 10 K for the study of the interstellar medium (ISM) and the outer Solar System. Near- and mid-infrared (IR) data, including spectra, band strengths, absorption coefficients, and optical constants, are presented for the first time for this seldom-studied amorphous solid. The apparent IR band strength near 1300 cm(exp −1) (7.69 micrometer) for amorphous CH4 is found to be about 33% higher than the value long used by IR astronomers to convert spectral observations of interstellar CH4 into CH4 abundances. Although CH4 is most likely to be found in an amorphous phase in the ISM, a comparison of results from various laboratory groups shows that the earlier CH4 band strength at 1300 cm(exp −1) (7.69 micrometer) was derived from IR spectra of ices that were either partially or entirely crystalline CH4 Applications of the new amorphous-CH4 results are discussed, and all optical constants are made available in electronic form.

ISM: abundances↗

NASA NTRS2015

Excited Vibrational Level Rotational Constants for SiC2: A Sensitive Molecular Diagnostic for Astrophysical Conditions

Silacyclopropynylidene, SiC2, is a known and highly abundant circumstellar molecule. Its spectrum has been established as a major component of lines observed toward the carbon-rich star IRC +10216 (CW Leonis). It has been detected in its low-lying v(sub 3) = 1 and 2 vibrational states as well as in various isotopic compositions. Increasing sensitivity and spatial resolution will enable many more emission or absorption lines to be detected. In order to detect new molecular species, unassigned lines of known species must be identified. This work uses established ab initio quartic force fields to produce data necessary for this classification of lines related to SiC2. Agreement between the theoretical vibrational frequencies and known rotational and spectroscopic constants is quite good, as good as 5 cm(exp -1) and 3 MHz, respectively in some cases. Additionally, experimentally unknown vibrational frequencies and rotational constants are provided for the first overtones and combination bands in addition to 3(sub v3), the second overtone of the low-lying antisymmetric stretch/carbide rotation mode. Frequencies of v(sub 3) = 3 low-J rotational transitions of the main isotopic species are also estimated from published data for v(sub 3) ≤ 2. Further, we determine rotational and centrifugal distortion parameters for which in most cases vibrational effects due to the v(sub 3) mode were reduced to first, and in several cases also to second order. These values may approximate equilibrium values better than the ground state values. The data produced herein will aid in the experimental and observational characterization of this known astromolecule in order to identify some of the unassigned lines for a known entity.

Astrochemistry↗

NASA NTRS2019

The New NASA Ames Infrared Optical Constant Facility. Determinations for Titan Aerosol-, and Exoplanet and Brown Dwarf Cloud Particle Analogs

Here we present a new optical constant facility developed at NASA Ames that will allow the determination of optical constants in the infrared of various materials, analogs of hazes and cloud particles in (exo)planet atmospheres and brown dwarfs. Our facility is composed of a Fourier Transform Infrared (FTIR) spectrometer continuously covering the Near-IR, mid-IR and Far-IR range (from 0.74 to 200 µm), coupled to variable angle transmittance and reflectance accessories that allow the characterization of the scattering properties of nonhomogeneous samples (laboratory planetary aerosol analogs, films, slabs of material, crystals, powders...) over a wide incidence and emittance angle range (0-90 degrees). This permits the angular light distribution in both transmission and reflection measurements to be characterized, enabling the determination of the complex indices of refraction, n and k, over the full NIR-FIR range via modeling of the laboratory observations. The resulting refractive indices are critical input parameters in radiative transfer models, exoplanet and brown dwarf cloud models, protoplanetary disk simulations and other models used for the interpretation of observational data from past, current and future (exo)planetary NASA missions. We will present preliminary data obtained on Titan aerosol analogs produced in the Titan Haze Simulation (THS) experiment on COSmIC, a unique experimental platform developed at NASA Ames that allows the simulation of Titan's complex atmospheric chemistry at Titan-like temperature (200 K). We will also introduce a new study of the optical properties of ammonium-bearing phosphates, potential cloud particles forming in temperate exoplanets and brown dwarfs.

Planetary Science↗

NASA NTRS2019

Highly Accurate Quartic Force Field and Rovibrational Spectroscopic Constants for the Azirinyl Cation (c-C2NH2+) and Its Isomers

Azirinyl cation is an aromatic cyclic molecule that is isoelectronic with cyclopropenylidene, c-C3H2, and c-C3H3+. Cyclopropenylidene has been shown to be ubiquitous, existing in many different astrophysical environments. Given the similar chemistry between C and N, and the relative abundances between C and N in astrophysical environments, it is expected that there should be aromatic ringed molecules that incorporate N in the ring, but as yet, no such molecule has been identified. To address this issue, the present study uses high levels of electronic structure theory to compute a highly accurate quartic force field (QFF) for azirinyl cation and its two lowest lying isomers, the cyanomethyl and isocyanomethyl cations. The theoretical approach uses the singles and doubles coupled-cluster method that includes a perturbative correction for connected triple excitations, CCSD(T), together with extrapolation to the one-particle basis set limit and corrections for scalar relativity and core-correlation. The QFF is then used in a second order vibrational perturbation theory analysis (VPT2) to compute the fundamental vibrational frequencies and rovibrational spectroscopic constants for all three C2NH2+ isomers. The reliability of the VPT2 vibrational frequencies is tested by comparison to vibrational configuration interaction (VCI) calculations and excellent agreement is found between the two approaches. Fundamental vibrational frequencies and rovibrational spectroscopic constants for all singly substituted 13C, 15N, and D isotopologues are also reported. It is expected that the highly accurate spectroscopic data reported herein will be useful in the identification of these cations in high resolution experimental or astronomical observations.

Partha P Bera↗

NASA NTRSDate not supplied

SMOS Salinity Retrieved from New Seawater Dielectric Constant Models at L-band

The accuracy of the Sea Surface Salinity (SSS) retrieved from L-Band radiometer measurements is strongly dependent on the accuracy of the modelling of the dielectric constant. Two new parametrizations have recently been developed based on one hand on the Soil Moisture and Ocean Salinity (SMOS) satellite multi-angular brightness temperature measurements [1] (BV) and on the other hand on new laboratory measurements [3] (GW2020). These two approaches are fully independent. The brightness temperatures, Tb, simulated with the BV and GW2020 parametrizations are compared with each other and with the ones derived from dielectric constant models previously in use in the SMOS, Soil Moisture Active Passive (SMAP) and Aquarius SSS retrievals. Tb simulated with the BV and GW2020 parametrizations agree particularly well for most SSS and SST commonly observed over the open ocean and are found to be in closer agreement than with earlier parametrizations. Nevertheless, uncertainty remains at low SST where a ∼ 0.1 K relative difference between the two models is observed. A complete reprocessing of SMOS SSS (2010–2020) has been performed using the BV parametrization instead of the Klein and Swift (1977) model previously used in SMOS processing. When compared with Argo derived near surface salinity maps, clear improvements are observed in warm and cold regions. Remaining uncertainties in cold waters will be discussed relatively to the uncertainties in SMOS Tb linked to sea ice contamination and given the constraints given by the GW2020 laboratory measurements.

J. Boutin↗

NASA NTRSDate not supplied

The Impact of Drifting Orbits on the Monthly Regional TOA Flux Assuming Constant Meteorology

The NASA Clouds and the Earth's Radiant Energy System (CERES) gridded Single Scanner Footprint (SSF1deg) product provides TOA SW and LW monthly 1° regional all-sky fluxes, which are used to monitor the Earth’s energy balance. The CERES long-term climate data record relies on Terra and Aqua satellite sun-synchronous orbits that are maintained at 10:30 and 1:30 local equator crossing times (LECT), respectively. The Terra and Aqua satellites are expected to drift outside of their respective LECT during mid 2022. Both Terra and Aqua will drift over several years towards sunrise and sunset, respectively, and eventually will be deorbited. The CERES SSF1deg product monthly regional fluxes are based on the well calibrated and stable CERES observed fluxes and are temporally interpolated assuming constant meteorology between measurements to resolve the regional diurnal flux cycle to obtain a daily averaged flux. The drifting orbits may impact the monthly regional TOA flux over regions with systematic diurnal cycles, because the observations will shift in local time. The CERES project would like to determine the maximum Terra and Aqua LECT time shift before the monthly regional fluxes are diurnally impacted and become unreliable for long-term climate monitoring. To determine the impact of the drifting orbits on the SSF1deg monthly regional fluxes,15-minute Geostationary Earth Radiation Budget (GERB) broadband observed fluxes over the Meteosat geostationary satellite domain (±60° in longitude and latitude) are used as proxy CERES observations. The drifting orbit sampling pattern is achieved by simply incrementing the observation time by steps of 15 minutes from the CERES footprint time. For each 15-minute time interval, the CERES observed fluxes are replaced by the GERB observed fluxes. The-15 minute incremented monthly regional fluxes based on constant meteorology are compared to the reference 10:30 and 1:30 LECT fluxes. Regions with systematic diurnal cycles, include morning maritime stratus, where the clouds dissipate during the morning, and land afternoon convection, where clouds increase in the afternoon will impact the regional flux differences. Based on January and July 2010 GERB data, even a 15-minute LECT change caused regional monthly flux differences that would impact long term regional trend analysis. Results will be shown at the conference.

David Doelling↗

NASA NTRSDate not supplied

The Orbital Drift Impact on the Monthly Regional TOA Flux Assuming Constant Meteorology

D R Doelling↗

DOE OSTI2020

Comparison of Optimal Energy Management Strategies Using Dynamic Programming, Model Predictive Control, and Constant Velocity Prediction

Due to the recent advancements in autonomous vehicle technology, future vehicle velocity predictions are becoming more robust which allows fuel economy (FE) improvements in hybrid electric vehicles through optimal energy management strategies (EMS). A real- world highway drive cycle (DC) and a controls-oriented 2017 Toyota Prius Prime model are used to study potential FE improvements. We proposed three important metrics for comparison: (1) perfect full drive cycle prediction using dynamic programming, (2) 10-second prediction horizon model predictive control (MPC), and (3) 10-second constant velocity prediction. These different velocity predictions are put into an optimal EMS derivation algorithm to derive optimal engine torque and engine speed. The results show that the constant velocity prediction algorithm outperformed the baseline control strategy but underperformed the MPC strategy with an average 1.58% and 2.45% of FE improvement with highway and city-highway DC. Also, using a 10-second prediction window MPC strategy provided FE improvement results close to the full drive cycle prediction case. MPC has the potential to achieve 60%-65% and 70% - 80% of global FE improvement over highway and city-highway DC respectively.

Patel, Amol Arvind↗

DOE OSTI2020

Comparison of Optimal Energy Management Strategies Using Dynamic Programming, Model Predictive Control, and Constant Velocity Prediction

Due to the recent advancements in autonomous vehicle technology, future vehicle velocity predictions are becoming more robust which allows fuel economy (FE) improvements in hybrid electric vehicles through optimal energy management strategies (EMS). A realworld highway drive cycle (DC) and a controls-oriented 2017 Toyota Prius Prime model are used to study potential FE improvements. We proposed three important metrics for comparison: (1) perfect full drive cycle prediction using dynamic programming, (2) 10-second prediction horizon model predictive control (MPC), and (3) 10-second constant velocity prediction. These different velocity predictions are put into an optimal EMS derivation algorithm to derive optimal engine torque and engine speed. The results show that the constant velocity prediction algorithm outperformed the baseline control strategy but underperformed the MPC strategy with an average 1.58% and 2.45% of FE improvement with highway and city-highway DC. Also, using a 10-second prediction window MPC strategy provided FE improvement results close to the full drive cycle prediction case. MPC has the potential to achieve 60%-65% and 70% - 80% of global FE improvement over highway and city-highway DC respectively.

Patel, Amol Arvind↗

DOE OSTI2023

Extreme sensitivity of higher-order interatomic force constants and thermal conductivity to the energy surface roughness of exchange-correlation functionals

In this Letter, we report that the fourth-order interatomic force constants (4th-IFCs) are significantly sensitive to the energy surface roughness of exchange-correlation (XC) functionals in density functional theory calculations. This sensitivity, which is insignificant for the second- (2nd-) and third-order (3rd-) IFCs, varies for different functionals in different materials and can cause misprediction of thermal conductivity by several times of magnitude. As a result, when calculating the 4th-IFCs using the finite difference method, the atomic displacement needs to be taken large enough to overcome the energy surface roughness, in order to accurately predict phonon lifetime and thermal conductivity. We demonstrate this phenomenon on a benchmark material (Si), a high-thermal conductivity material (BAs), and a low thermal conductivity material (NaCl). For Si, we find that the LDA, PBE, and PBEsol XC functionals are all smooth to the 2nd- and 3rd-IFCs but all rough to the 4th-IFCs. This roughness can lead to a prediction of nearly one order of magnitude lower thermal conductivity. For BAs, all three functionals are smooth to the 2nd- and 3rd-IFCs, and only the PBEsol XC functional is rough for the 4th-IFCs, which leads to a 40% underestimation of thermal conductivity. For NaCl, all functionals are smooth to the 2nd- and 3rd-IFCs but rough to the 4th-IFCs, leading to a 70% underprediction of thermal conductivity at room temperature. In conclusion, with these observations, we provide general guidance on the calculation of 4th-IFCs for an accurate thermal conductivity prediction.

42 ENGINEERING↗

DOE OSTI2021

Rapid prediction of fuel research octane number and octane sensitivity using the AFIDA constant-volume combustion chamber

Current research octane number (RON) and motor octane number (MON) gasoline performance characterization techniques use dated, complex engine testing methodology and limit researchers’ ability to easily characterize small volumes of experimental fuels. A novel methodology is presented that correlates measured ignition delay (ID) time to RON in an Advanced Fuel Ignition Delay Analyzer (AFIDA) constant-volume combustion chamber device at a single pressure/temperature condition, with an r2 of 0.99 and standard error (SE) of 1.0. The correlation of the slope of the ID time between two additional temperature points to octane sensitivity (S) produces an r2 of 0.97 and SE of 0.69; however, fuels with S>12 are indistinguishable. These results are based on methodology calibration using 31 primary and toluene reference fuels containing 0%-40% ethanol with RON values ranging from 85 to 113. Validation of these methods using a 102-sample fuel matrix spanning an array of base fuels and additive chemistry designed to test the robust applicability of the method, along with pump gasoline and high-octane surrogate blend samples, demonstrates an r2 of 0.94 and SE of 1.3 for the RON correlation over all samples, whereas the equivalent S correlation produces an r2 of 0.78 and SE of 1.2 by excluding two additives, 3-pentanone and diisobutylene, which displayed poor S correlation results. This novel AFIDA analysis method can be performed in 1 h and with 40 mL of fuel, offering significant improvements in time and volume requirements over traditional techniques.

33 ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2022

Anisotropic temperature-dependent elastic constants and thermal conductivities of TRISO particle coatings

Tristructural isotropic (TRISO) particles show great promise as a candidate fuel for use in several next-generation high-temperature nuclear reactor designs due to their structural integrity and fuel performance at high temperatures and burnups. Computational codes exist that can simulate TRISO fuel performance characteristics and failure probabilities under extreme conditions which require knowledge of the TRISO coatings’ thermophysical properties. The thermophysical descriptions of the TRISO particle's layers (i.e., buffer, pyrolytic carbon, and silicon carbide) currently used in fuel performance codes, however, assume that many of these properties are constant with respect to temperature or texture. In this paper, we obtain the full elastic stiffness tensors of the carbon and silicon carbide layers, which have transversely isotropic symmetry. Additionally, the calculated elastic properties of each of the coating layers are in remarkable agreement with the current models at room temperature and correct orientations. Additionally, the textured 3C-SiC layer was found to exhibit novel auxetic behavior above 1500 °C. The anisotropic temperature-dependent thermal conductivities of the carbon layers were calculated using acoustical Grüneisen-Debye theory which are in excellent agreement with current models at room temperature and correct orientations. These texture- and temperature-dependent relationships can be incorporated into the thermophysical description of TRISO particles in order to more accurately model fuel performance and failure probabilities under extreme conditions in forthcoming high-fidelity computational simulations.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Sustainable, degradable and malleable low-dielectric-constant thermosets derived from biomass for recyclable green electronics

In view of their excellent thermal and chemical resistance, favorable adhesion properties, high tensile strength, and other advantages, epoxy thermosets have numerous industrial applications such as coating, adhesive, and composite material production. However, bisphenol A (BPA)-based resins, which account for a significant fraction of the above thermosets, adversely affect human health by interfering with the normal functioning of the endocrine system and cannot be easily decomposed and recycled. Herein, degradable and sustainable bio-based epoxy thermosets with crosslinked network structures are prepared by the epoxidation of isosorbide with epichlorohydrin and the curing of the produced isosorbide diglycidyl ether (ISDGE) with cyclic lactones through a cationic ring-opening reaction. The ISDGE thermosets fully decompose into soluble and recyclable products under mildly basic conditions within three days, which is ascribed to the presence of ester moieties within the polymer network structure. Compared to a representative BPA-based epoxy, ISDGE-based thermosets exhibit lower dielectric constants and are more flexible. Moreover, the glass fibers in ISDGE-based prepregs can be fully recovered after on-demand degradation. Furthermore, our work provides promising eco-friendly alternatives to conventional epoxy thermosets and paves the way for the reduction of plastic waste generation and the development of recyclable green electronics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗