Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “H2S”

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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Guest-Host Interactions in Clathrate Hydrates: Benchmark MP2 and CCSD(T)/CBS Binding Energies of CH4, CO2 and H2S in (H2O)20 Cages

We present benchmark binding energies of naturally occurring gas molecules CH4, CO2, and H2S in the small cage, namely the pentagonal dodecahedron (512) (H2O)20, which is one of the constituent cages of the 3 major lattices (structures I, II and H) of clathrate hydrates. These weak interactions require higher levels of electron correlation and converge slowly with increasing basis set to the Complete Basis Set (CBS) limit, necessitating the use of large basis sets up to the augcc- pV5Z and subsequent correction for Basis Set Superposition Error (BSSE). For the host hollow (H2O)20 cages we have identified a most stable isomer with binding energy of -200.8 ± 2.1 kcal/mol at the CCSD(T)/CBS limit (-199.2 ± 0.5 kcal/mol at the MP2/CBS limit). Additionally, we report converged second order Moller-Plesset (MP2) CBS binding energies for the encapsulation of guests in the (H2O)20 cage of -4.3 ± 0.1 for CH4@(H2O)20, -6.6 ± 0.1 for CO2@(H2O)20 and -8.5 ± 0.1 kcal/mol for H2S@(H2O)20, respectively. For CH4@(H2O)20, exhibiting the weakest encapsulation affinity among the three, we report CCSD(T)/aug-cc-pVTZ binding energies and, based on them, a CCSD(T)/CBS estimate of -4.75 ± 0.1 kcal/mol. To the best of our knowledge, the CCSD(T)/aug-cc-pVTZ calculation for CH4@(H2O)20 is the largest one reported to date (168 valence electrons, 1978 basis functions and the correlation of 84 doubly occupied and 1873 virtual orbitals) and required a scalable implementation of the (T) module on 6144 nodes (350208 cores) of the “Cori” supercomputer at the National Energy Research Supercomputing Center (NERSC) for a total execution time of 195 minutes (for the (T) part). These efficient scalable implementations of highly correlated methods offer the capability to obtain long-lasting benchmarks of intermolecular interactions in complex systems. They also provide a path towards parametrizing classical potentials needed to study the dynamical and transport properties in these complex systems as well as assess the accuracy of lower scaling electronic structure methods such as Density Functional Theory (DFT) and MP2 including its spin-biased variants.

Heindel, Joseph↗
NASA NTRS1984

The Jovian atmospheric window at 2.7 microns: A search for H2S

The atmospheric transmission window at 2.7 microns in Jupiter's atmosphere was observed at a spectral resolution of 0.1/cm from the Kuiiper Airborne Observatory. From an analysis of the CH4 abundance (80 m-am) and the H2O abundance ( 0.0125 cm-am) it was determined that the penetration depth of solar flux at 2.7 microns is near the base of the NH3 cloud layer. The upper limit to H2O at 2.7 microns and other results suggest that photolytic reactions in Jupiter's lower troposphere may not be as significant as was previously thought. A search for H2S in Jupiter's atmosphere yielded an upper limit of 0.1 cm-am. The corresponding limit to the element abundance ratio S/H was approx. 1.7x10(-8), about 10(-3) times the solar value. Upon modeling the abundance and distribution of H2S in Jupiter's atmosphere it was concluded that, contrary to expectations, sulfur-bearing chromophores are not present in significant amounts in Jupiter's visible clouds. Rather, it appears that most of Jupiter's sulfur is locked up as NH4SH in a lower cloud layer. Alternatively, the global abundance of sulfur in Jupiter may be significantly depleted.

Larson, H. P.↗
NASA NTRS1984

The Jovian atmospheric window at 2.7 microns - A search for H2S

The atmospheric transmission window at 2.7 microns in Jupiter's atmosphere was observed at a spectral resolution of 0.1/cm from the Kuiper Airborne Observatory. From an analysis of the CH4 abundance (80 m-am) and the H2O abundance (0.0125 cm-am) it was determined that the penetration depth of solar flux at 2.7 microns is near the base of the NH3 cloud layer. The upper limit to H2O at 2.7 microns and other results suggest that photolytic reactions in Jupiter's lower troposphere may not be as significant as was previously thought. A search for H2S in Jupiter's atmosphere yielded an upper limit of 0.1 cm-am. The corresponding limit to the element abundance ratio S/H was approx. 1.7 x 10(-8), about 10(-3) times the solar value. Upon modeling the abundance and distribution of H2S in Jupiter's atmosphere it was concluded that, contrary to expectations, sulfur-bearing chromophores are not present in significant amounts in Jupiter's visible clouds. Rather, it appears that most of Jupiter's sulfur is locked up as NH4SH in a lower cloud layer. Alternatively, the global abundance of sulfur in Jupiter may be significantly depleted.

Larson, H. P.↗
NASA NTRS1989

Metal Oxide/Zeolite Combination Absorbs H2S

Mixed copper and molybdenum oxides supported in pores of zeolite found to remove H2S from mixture of gases rich in hydrogen and steam, at temperatures from 256 to 538 degree C. Absorber of H2S needed to clean up gas streams from fuel processors that incorporate high-temperature steam reformers or hydrodesulfurizing units. Zeolites chosen as supporting materials because of their high porosity, rigidity, alumina content, and variety of both composition and form.

Voecks, Gerald E.↗
NASA NTRS1993

The condensation and vaporization behavior of ices containing SO2, H2S, and CO2: Implications for Io

In an extension of previously reported work on ices containing CO, CO2, H2O, CH3OH, NH3, and H2, measurements of the physical and infrared spectral properties of ices containing molecules relevant to Jupiter's moon Io are presented. These include studies on ice systems containing SO2, H2S, and CO2. The condensation and sublimation behaviors of each ice system and surface binding energies of their components are discussed. The surface binding energies can be used to calculate the residence times of the molecules on a surface as a function of temperature and thus represent important parameters for any calculation that attempts to model the transport of these molecules on Io's surface. The derived values indicate that SO2 frosts on Io are likely to anneal rapidly, resulting in less fluffy, 'glassy' ices and that H2S can be trapped in the SO2 ices of Io during night-time hours provided that SO2 deposition rates are on the order of 5 micrometers/hr or larger.

Sandford, Scott A.↗
NASA NTRS1994

The Infrared Spectrum of H2S From 1 to 5 Microns

The absorption spectra of H2S from 2000 to 11,147 cm(exp -1) have been obtained with spectral resolutions of 0.006, 0.012, and 0.021 cm(exp -1) using the Fourier transform spectrometer at Kitt Peak National Observatory. The transitions of 21 bands have been assigned for the first time and 9 others reanalyzed so that accurate energy levels, band origins, and rotational parameters could be determined. The analysis of these data revealed some remarkable features in the energy spectrum, e.g., fourfold clustering of rotational levels belonging to the symmetric and asymmetric components of local mode manifolds at a high degree of stretching excitation. This paper reports fitted vibrational parameters and predicted band origins of H2S-32 up to 12,735 cm(exp -1). It also presents the degenerate rotational constants and upper state energies of (301)-(202) and (311)-(212) at 1 micron as illustrations of clustering in the local mode limit.

Alexander D. Bykov↗
DOE OSTI2024

Corrosion Behavior of Zinc Cold Spray Coatings in a Simulated Natural Gas Environment Containing H2O, CO2, and H2S

The natural gas transmission pipeline network in the U.S. consists of approximately 300,000 miles, is made mainly of carbon steel, and was installed in the 1950s and 1960s. Understanding the pipeline steel behavior in natural gas will inform new pipeline designs and repurposing of existing pipelines. Sulfide stress cracking (SSC) is a problem for steel pipelines transporting natural gas or CO2 containing partial pressures of H2S higher than 0.3 kPa (0.05 psi). Therefore, the objective of this work is to mitigate internal corrosion in steel pipelines transporting natural gas containing H2S using cold spray coatings.

Belarbi, Zineb↗
DOE OSTI2020

Materials Data on H2S by Materials Project

H2S is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. H1+ is bonded to four equivalent S2- atoms to form a mixture of corner and edge-sharing HS4 tetrahedra. All H–S bond lengths are 1.99 Å. S2- is bonded in a body-centered cubic geometry to eight equivalent H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H2S by Materials Project

H2S crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of four hydrogen sulfide molecules. H1+ is bonded in a single-bond geometry to one S2- atom. The H–S bond length is 1.36 Å. S2- is bonded in an L-shaped geometry to two equivalent H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H2S by Materials Project

H2S is alpha U structured and crystallizes in the orthorhombic Pbcm space group. The structure is zero-dimensional and consists of eight hydrogen sulfide molecules. H1+ is bonded in a single-bond geometry to one S2- atom. The H–S bond length is 1.36 Å. S2- is bonded in an L-shaped geometry to two equivalent H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H2S by Materials Project

H2S is alpha Samarium-like structured and crystallizes in the tetragonal I4_1/acd space group. The structure is zero-dimensional and consists of sixteen hydrogen sulfide molecules. H1+ is bonded in a single-bond geometry to one S2- atom. The H–S bond length is 1.35 Å. S2- is bonded in an L-shaped geometry to two equivalent H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H2S by Materials Project

H2S is beta Np structured and crystallizes in the tetragonal P4_2 space group. The structure is zero-dimensional and consists of sixteen hydrogen sulfide molecules. H1+ is bonded in a single-bond geometry to one S2- atom. The H–S bond length is 1.36 Å. S2- is bonded in an L-shaped geometry to two equivalent H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H2S by Materials Project

H2S is beta-like structured and crystallizes in the orthorhombic Ibca space group. The structure is zero-dimensional and consists of sixteen hydrogen sulfide molecules. H1+ is bonded in a single-bond geometry to one S2- atom. The H–S bond length is 1.35 Å. S2- is bonded in an L-shaped geometry to two equivalent H1+ atoms.

36 MATERIALS SCIENCE↗
NASA NTRS1981

Corrosion of 310 stainless steel in H2-H2O-H2S gas mixtures: Studies at constant temperature and fixed oxygen potential

Corrosion of SAE 310 stainless steel in H2-H2O-H2S gas mixtures was studied at a constant temperature of 1150 K. Reactive gas mixtures were chosen to yield a constant oxygen potential of approximately 6 x 10 to the minus 13th power/cu Nm and sulfur potentials ranging from 0.19 x 10 to the minus 2nd power/cu Nm to 33 x 10 to the minus 2nd power/cu Nm. The kinetics of corrosion were determined using a thermobalance, and the scales were analyzed using metallography, scanning electron microscopy, and energy dispersive X-ray analysis. Two corrosion regimes, which were dependent on sulfur potential, were identified. At high sulfur potentials (p sub S sub 2 less than or equal to 2.7 x 10 to the minus 2nd power/cu Nm) the corrosion rates were high, the kinetics obeyed a linear rate equation, and the scales consisted mainly of sulfide phases similar to those observed from pure sulfication. At low sulfur potentials (P sub S sub 2 less than or equal to 0.19 x 10 to the minus 2nd power/cu Nm) the corrosion rates were low, the kinetics obeyed a parabolic rate equation, and scales consisted mainly of oxide phases.

Rao, D. B.↗
NASA NTRS1983

Line strength measurements using diode lasers - The nu2 band of H2S

The strengths of 94 lines in the nu2 band of H2S have been measured with an average accuracy of 3 percent using a tunable diode laser. The line strengths are determined from the peak absorption of nearly Doppler-shaped lines. A detailed error analysis of this measurement method is given. Ratios of the measured line strengths to strengths calculated assuming no vibration-rotation interactions are shown to range from as low as 0.057 to as high as 4.71.

Strow, L. L.↗
NASA NTRS1986

Control of H2S emissions using an ozone oxidation process: Preliminary results

The problem of eliminating industrial emission odors does not have a simple solution, and consequently has not been researched extensively. Therefore, an experimental research program regarding oxidation of H2S through ozone was undertaken to verify the applicable limits of the procedure and, in addition, was designed to supply a useful analytical means of rationalizing the design of reactors employed in the sector.

Defaveri, D.↗
NASA NTRS1991

Photoabsorption and photoionization cross sections of NH3, PH3, H2S, C2H2, and C2H4 in the VUV region

Using synchrotron radiation as a continuum light source, the photoabsorption and photoionization cross sections of NH3, PH3, H2S, C2H2, and C2H4 have been measured from their respective ionization thresholds to 1060 A. The vibrational constants associated with the nu(2) totally symmetric, out-of-plane bending vibration of the ground electronic state of PH3(+) have been obtained. The cross sections and quantum yields for producing neutral products through photoexcitation of these molecules in the given spectral regions have also been determined. In the present work, autoionization processes were found to be less important than dissociation and predissociation processes in NH3, PH3, and C2H4. Several experimental techniques have been employed in order to examine the various possible systematic errors critically.

Xia, T. J.↗
NASA NTRS1991

Low level measurements of atmospheric DMS, H2S, and SO2 for GTE/CITE-3

This project involved the measurement of atmospheric dimethylsulfide (DMS) and hydrogen sulfide (H2S) as part of the GTE/CITE-3 instrument intercomparison program. The two instruments were adapted for use on the NASA Electra aircraft and participated in all phases of the mission. This included ground-based measurements of NIST-provided standard gases and a series of airborne missions over the Western Atlantic Ocean. Analytical techniques used are described and the results are summarized.

Saltzman, Eric↗