Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “HCO”

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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Photodissociation Dynamics of Astrophysically Relevant Propyl Derivatives (C 3 H 7 X; X = CN, OH, HCO) at 157 nm Exploiting an Ultracompact Velocity Map Imaging Spectrometer: The (Iso)Propyl Channel

The photodissociation dynamics of astrophysically relevant propyl derivatives (C 3 H 7 X; X = CN, OH, HCO) at 157 nm exploiting an ultracompact velocity map imaging (UVMIS) setup has been reported. The successful operation of UVMIS allowed the exploration of the 157 nm photo dissociation of six (iso)propyl systems - n/i-propyl cyanide (C 3 H 7 CN), n/i-propyl alcohol (C 3 H 7 OH), and (iso)butanal (C 3 H 7 CHO) – to explore the C 3 H 7 loss channel. The distinct center-of-mass translational energy distributions for the i-C 3 H 7 X (X= CN, OH, HCO) could be explained through preferential excitation of the low frequency C-H bending modes of the formyl moiety compared to the higher frequency stretchings of the cyano and hydroxy moieties. Although the ionization energy of the n-C 3 H 7 radical exceeds the energy of a 157 nm photon, C 3 H 7 + was observed in the n-C 3 H 7 X (X= CN, OH, HCO) systems as a result of photoionization of vibrationally "hot" n-C 3 H 7 fragments, photoionization of i-C 3 H 7 after a hydrogen shift in vibrationally "hot" n-C 3 H 7 radicals, and/or two-photon ionization. Our experiments reveal that at least the isopropyl radical (i-C 3 H 7 ) and possibly the normal propyl radical (n-C 3 H 7 ) should be present in the interstellar medium and hence searched for by radio telescopes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

The evolution of HCO + in molecular clouds using a novel chemical post-processing algorithm

Modelling the chemistry of molecular clouds is critical to accurately simulating their evolution. To reduce computational cost, 3D simulations generally restrict their chemistry to species with strong heating and cooling effects. Time-dependent information about the evolution of other species is therefore often neglected. We address this gap by post-processing tracer particles in the SILCC-Zoom molecular cloud simulations. Using a chemical network of 39 species and 301 reactions (including freeze-out of CO and H 2 O) and a novel algorithm to reconstruct a density grid from sparse tracer particle data, we produce time-dependent density distributions for various species. We focus upon the evolution of HCO + , which is a critical formation reactant of CO but is not typically modelled on the fly. We find that ∼ 90 per cent of the HCO + content of the cold molecular gas forms in situ around n HCO + ∼ 10 3 –10 4 cm −3 , over a time-scale of approximately 1 Myr. The remaining ∼ 10 per cent forms at high extinction sites, with minimal turbulent mixing out into the less dense gas. We further show that the dominant HCO + formation pathway is dependent on the visual extinction, with the reaction H 3 + + CO contributing 90 per cent of the total HCO + production above A V, 3D = 3. We produce the very first maps of the HCO + column density, N(HCO + ), and show that it reaches values as high as 10 15 cm −2 . We find that 50 per cent of the HCO + mass is located within AV ∼ 10–30 in a density range of 10 3.5 –10 4.5 cm −3 . Our maps of N(HCO + ) are shown to be in good agreement with recent observations of the W49A star-forming region.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1988

HCO emission from H II-molecular cloud interface regions

A survey of well-known molecular clouds in the four strongest HCO N(k-,k+) = 1(01)-O(60) hyperfine transitions has been carried out to determine the prevalence of HCO and to study its chemistry. HCO emission was observed in seven molecular clouds. Three of these, NGC 2264, W49, and NGC 7538, were not previously known sources of HCO. In addition, NGC 2024 and Sgr B2 were mapped and shown to have extensive HCO emission. The survey results show the HCO abundance to be enhanced in H II-molecular cloud interface regions and support a correlation between C(+) and HCO emission. The strength of the HCO emission in NGC 2024 is interpreted in terms of this enhancement and the source structure and proximity to Earth.

Schenewerk, M. S.↗
NASA NTRS1983

Comparison of C(+) distributions with new interstellar sources of HCO emission

The present investigation is concerned with two new sources of HCO emission (Sgr B2 and DR 21). The column densities of HCO are low in all objects observed. The data are consistent with HCO being located near appreciable sources of ultraviolet excitation as predicted by dJDB models. The correlation of C(+) and HCO expected from these models is less certain. Although two examples of good correlation are found (NGC 2024 and DR 21), three other regions (Sgr B2, Orion A, and Rho Oph) were observed where either CRRL emission was present and not HCO emission or vice versa. It is possible that this could be a result of low sensitivity or incomplete sampling or source geometry.

Hollis, J. M.↗
NASA NTRS1998

HCO+ imaging of comet Hale-Bopp (C/1995 O1)

The HCO+ J = 1-0 rotational transition at 89.189 GHz has been mapped in comet Hale-Bopp (C/1995 O1) over a total of 38 individual days spanning the period 1997 March 10-June 20 with the Five College Radio Astronomy Observatory 14 m antenna. HCO+ is detectable over an extended region of the comet, with the peak emission commonly located 50,000-100,000 km in the antisolar direction. Maps made throughout the apparition show significant variability in the structure of the HCO+ coma, sometimes on timescales of several hours. The HCO+ brightness is usually depressed at the nucleus position, and on some occasions, the emission is spread into a ring around the position of the nucleus. Individual spectra within the maps display broad (approximately 4 km s-1) lines redshifted by 1-2 km s-1 or more from the nominal velocity of the nucleus, with the redshift typically increasing in the antisolar direction. The spectra and maps may be generally explained by models in which the ions are accelerated tailward at a rate on the order of 10 cm s-2, provided that HCO+ is destroyed within 50,000-100,000 km of the nucleus.

Non-NASA Center↗
NASA NTRS1995

HCN and HCO(+) images of the photodissociation region in the Orion Bar

We present preliminary millimeter-wavelength images of the photodissociation region (PDR) in the Orion Bar, observed with the Berkeley- Illinois-Maryland array (BIMA). These new BIMA observations have attained 5 arc sec resolution in the J=l-O emission lines of HCO+ (formyl ion) and HCN (hydrogen cyanide). The results are compared with previous observations of the J=1-0 transition lines of (13)CO. We find that the HCO+ and HCN have different spatial distributions. HCN appears to lie primarily inside dense clumps of gas, which are defined by areas of intense (13)CO emission. However, the HCO+ emission appears to be only loosely associated with the surfaces of the gas clumps. We suggest that HCO+ abundance is enhanced by the presence of vibrationally excited H2 on the surfaces of dense clumps, and that the HCN abundance is attenuated by photo destruction outside the cores of dense clumps of gas.

Youngowl, Rolaine C.↗
NASA NTRS1997

HCO+ in the coma of comet Hale-Bopp

Maps of comet C/1995 O1 (Hale-Bopp) in the millimeter-wave emission of the ion HCO+ revealed a local minimum near the nucleus position, with a maximum about 100,000 km in the antisolar direction. These observed features of the HCO+ emission require a low abundance of HCO+ due to enhanced destruction in the inner coma of the comet, within a region of low electron temperature (Te). To set constraints on the formation of HCO+ in the coma, as well as the location and magnitude of the transition to higher Te, the data are compared with the results of ion-molecule chemistry models.

Non-NASA Center↗
DOE OSTI2021

Thermodynamic modeling of calcium carbonate scale precipitation: aqueous Na + -Ca 2+ -Cl – -HCO 3 – -CO 3 2– -CO 2 system

To allow for accurate calculations of calcium carbonate scaling in highly saline produced waters, we present a comprehensive thermodynamic model based on the electrolyte nonrandom two-liquid (eNRTL) activity coefficient equation for the aqueous Na ⁺ -Ca ²⁺ -Cl – -HCO 3 – -CO 3 ²– -CO 2 system. The eNRTL binary interaction parameters for the H 2 O:(Na ⁺ -CO 3 2– ) pair, the H 2 O:(Na ⁺ -HCO 3 – ) pair, the (Na⁺-Cl–):(Na ⁺ -CO 3 2– ) pair, and the (Na ⁺ -Cl – ):(Na ⁺ -HCO 3 – ) pair are identified in this work via the regression of thermodynamic, calorimetric, and phase equilibria experimental data. The binary interaction parameters associated with the H 2 O:(Na ⁺ -Cl – ) pair, the CO 2 :(Na ⁺ -Cl – ) pair, the H 2 O:(Ca ²⁺ -Cl – ) pair, and the (Na ⁺ -Cl – ):(Ca ²⁺ -Cl – ) pair are retrieved from the literature. The remaining binary interaction parameters are retrieved from Aspen Plus or set to zero. In addition, the solubility product constants are identified for Na 2 CO 3 ·10H 2 O (s) , Na 2 CO 3 · 7H 2 O (s) , Na 2 CO 3 ·H 2 O (s) , Na 2 CO 3 ·NaHCO 3 2H 2 O (s) , Na 2 CO 3 ·3NaHCO 3 (s) , and CaCO 3(s) via regression of solubility data. Here, the model is capable of accurately calculating all phase equilibria and calorimetric properties at temperatures up to 473.15 K and salt concentrations up to saturation.

42 ENGINEERING↗
DOE OSTI2020

Revisiting the reactivity between HCO and CH 3 on interstellar grain surfaces

The formation of interstellar complex organic molecules is currently thought to be dominated by the barrierless coupling between radicals on the interstellar icy grain surfaces. Previous standard density functional theory (DFT) results on the reactivity between CH 3 and HCO on amorphous water surfaces showed that the formation of CH 4 + CO by H transfer from HCO to CH 3 assisted by water molecules of the ice was the dominant channel. In contrast, the adopted description of the electronic structure of the biradical (i.e. CH 3 /HCO) system was inadequate [without the broken-symmetry (BS) approach]. In this work, we revisit the original results by means of BS-DFT both in gas phase and with one water molecule simulating the role of the ice. Results indicate that the adoption of BS-DFT is mandatory to describe properly biradical systems. In the presence of the single water molecule, the water-assisted H transfer exhibits a high energy barrier. In contrast, CH 3 CHO formation is found to be barrierless. Yet, direct H transfer from HCO to CH 3 to give CO and CH 4 presents a very low energy barrier, hence being a potential competitive channel to the radical coupling and indicating, moreover, that the physical insights of the original work remain valid.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1973

Measurements of recombination of electrons with HCO(plus) ions

Recombination coefficients of electrons with HCO(+) ions were determined with a microwave afterglow/mass spectrometer apparatus. Afterglow measurements of electron density decays in neon-hydrogen-carbon monoxide mixtures are correlated with the decay of mass-identified ion currents to the wall of the microwave cavity. At the appropriate partial pressures of hydrogen and carbon monoxide in the mixture, the ion HCO(+) dominates the ion composition and its wall current approximately tracks the electron density decay curve. From recombination controlled electron density decay curves, the values alpha (HCO(+)) = (3.3 + or - 0.5) and (2.0 + or - 0.3) 0.0000001 cu cm/sec are obtained at 205 and 300 K, respectively. The implications of these results for models of polyatomic molecule formation in dense interstellar clouds are briefly discussed.

Leu, M. T.↗
NASA NTRS1981

Millimeter and submillimeter spectra of HCO/+/ and DCO/+/

The J = 0-1 transitions of six different isotopic forms of the HCO(+) molecular ion, which were investigated by Woods et al. (1975), are considered. The extension of this work into the shorter millimeter and submillimeter region is reported here, as is the measurement of these spectra through J = 4-5 for HCO(+) and J = 5-6 for DCO(+). It is noted that these measurements can be used to determine accurate rotational constants and rest frequencies for these astrophysically important species. Tables listing the observed rotational constants and spectral constants of HCO(+) and DCO(+) are included.

Sastry, K. V. L. N.↗
NASA NTRS1984

Calculations concerning the HCO(+)/HOC(+) abundance ratio in dense interstellar clouds

Calculations have been performed to determine the rate coefficients of several reactions involved in both the formation and depletion of interstellar HCO(+) and HOC(+). The abundance of HOC(+) deduced from these calculations is consistent with the tentative identification of HOC(+) in Sgr B2 by Woods et al. (1983). The large HCO(+)/HOC(+) abundance ratio observed by Woods et al. is due at least in part to a more rapid formation rate for HCO(+) and probably due as well to a more rapid depletion rate for HOC(+).

Defrees, D. J.↗
NASA NTRS1985

Observations of several new transitions of interstellar HCO

Four new transitions of the interstellar formyl radical, HCO have been detected. Five transitions are now known for interstellar HCO, and thus its identification is secure. The column density found by assuming NGC 2024 is an extended source is N subT(HCO) = (8.5 + or - 4.0) x 10 to the 12th/sq cm. This gives a fractional abundance (abundance relative to hydrogen) for NGC 2024 which agrees quite well with some theoretical predictions. Several unidentified lines were detected and are reported here. Tentative identification for some of the unidentified lines are suggested.

Snyder, L. E.↗
NASA NTRS1997

HCO(+) ionization from SGR1806-20

The region surrounding the soft gamma ray repeater SGR 1806-20 in the HCO(+) (J = 1-0) transition was observed. Previous observations of compact Galactic objects suggest that a link exists between these objects and molecular clouds in which they are possibly embedded. Such a link would help explain some of the phenomena observed from these objects. A measure of the ionization rate as a function of distance from the source implies that the cloud is associated with the source. The abundance of HCO(+), which varies with increasing or decreasing ionization rates, is considered to be an ideal tool for this measurement. The observations acquired in the direction of the nebula surrounding SGR 1806-20 are presented, and the resulting 7 x 12 arcmin map derived from the HCO(+) data is shown.

Hannikainen, D.↗
DOE OSTI2026

NH 3 -Mediated Reactive Capture and Conversion: Integrating CO 2 Absorption from Flue Gas with CO Production via NH 4 HCO 3 Electrolysis

Efficient carbon capture and utilization require strategies that minimize energy penalties of CO 2 regeneration and compression. Reactive capture and conversion (RCC) address this challenge by integrating capture with direct electrochemical conversion. Here, we show an NH3-mediated tandem RCC system that couples capture of CO 2 from simulated flue gas (10% v/v CO 2 in N 2 ) with electroreduction of NH 4 HCO 3 to CO over a Ni single-atom catalyst (Ni-SAC). Speciation modeling and capture experiments revealed that a deep CO 2 capture with C/N ratio of 0.65 was achieved using 2.5 M NH 3 from simulated flue gas. Electrolysis of the resulting NH 4 HCO 3 on the Ni- SAC delivered an 85% CO Faradaic efficiency at 100 mA/cm 2 with excellent tolerance to NH 3 /NH 4 + as confirmed by DFT calculations and ab initio molecular dynamics (AIMD) simulations. Further, the technoeconomic analysis established a levelized total cost of CO manufacturing of $25.43/kmol, gauging the practical viability. Overall, this study holds great potential to decarbonize the chemical manufacturing industry while reducing synthetic production costs.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2022

Unimolecular dissociation dynamics of electronically excited HCO(Ã 2 A"): rotational control of nonadiabatic decay

The photoinduced unimolecular decay of the electronically excited HCO(Ã 2 A") is investigated in a combined experimental–theoretical study. The molecule is excited to the (1, n 2 , 0) combination bands, which decay via Renner–Teller coupling to the ground electronic state. The rovibrational state distribution of the CO fragment was measured via the high-n Rydberg H-atom time-of-flight method and calculated using a wave packet method on an accurate set of potential energy surfaces. It is shown that the non-adiabatic decay rate is strongly modulated by the HCO rotational angular momentum, which leaves unique signatures in the product state distribution. Finally, the experimentally observed bimodal rotational distribution of the dominant CO(v = 0) fragment is likely due to decay of different vibronic states populated by the excitation and modulated by the excited state lifetime, which is in turn controlled by the parent rotational quantum number.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1980

Shock enhancement of HCO/+/

In the shocked gas associated with the supernova remnant IC 443, it is found that the HCO(+)/CO abundance is approximately 0.004. This is about 100 times greater than in the unshocked gas in this source where the ratio is typical of molecular clouds. This increase contradicts some current models for shock chemistry which predict a decrease of HCO(+) behind shock fronts.

Dickinson, D. F.↗
NASA NTRS1980

Models of molecular clouds and the abundances of H2CO and HCO/+/

Observations of HCO(+) and H2CO in a sample of 13 molecular clouds have been analyzed by construction of uniform, spherical cloud models. The total densities and the abundance of HCO(+) and H2CO relative to H2 which result from these models fall into two domains: one group of clouds has a low temperature, moderate density, and high abundances; the other group has higher temperature and density, but lower abundances. The factor distinguishing these groups may be depletion onto grains in the denser sources.

Wootten, A.↗