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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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Using Prescribed Fire to Manage the Fernald On-Site Disposal Facility Vegetated Cap - 17401

The Fernald Preserve is a former uranium processing plant that underwent extensive remediation pursuant to the Comprehensive Environmental Response, Compensation, and Liability Act (CERCLA). It is situated on a 425 ha (1,050 acre) tract of land, approximately 29 km (18 miles) northwest of Cincinnati, Ohio. Remedial activities and subsequent ecological restoration have converted the site from an industrial production facility to an undeveloped park, encompassing a series of wetlands, prairies, and forested communities. The remediation of buildings and soil contamination was completed in 2006, but aquifer remediation is ongoing. Since 2007, the site has been managed by the US Department of Energy (DOE) Office of Legacy Management. Portions of the site are open to the public, with approximately 11 km (7 miles) of walking trails that are open year-round and a visitors center. Site remediation included the construction of an On-Site Disposal Facility (OSDF) for the long-term disposal of contaminated soil and building materials. The OSDF consists of eight disposal cells that encompass approximately 30 hectares (75 acres) on the eastern portion of the Fernald site. Cells are lined and capped, and each has a separate leak detection and leachate collection system. The integrated cap is vegetated with native grasses and forbs. Management of the Fernald Preserve includes the monitoring and maintenance of ecologically restored communities and the vegetated OSDF cap, as required by the site's institutional controls plan. Prescribed burning is recognized as the preferred method for prairie management. Prescribed fire has been used at the Fernald site since 2009 for established prairies in restored areas, but not on the OSDF cap. Stakeholders had reservations regarding the safety of using prescribed fire on the OSDF cap. Because of that, vegetation on the cap was managed as a grassland community. It was mowed, raked, and baled to remove thatch, and promote the continued establishment of native grasses and forbs. Since agricultural use is restricted at the site, the resulting hay bales were kept on property and reused as organic matter and mulch. Over time, more hay bales were being generated in a season than were reused. Therefore in 2015, DOE decided to revisit stakeholder acceptance of prescribed fire on the OSDF cap. Ongoing relationships with local stakeholders allowed for extensive discussions regarding the current management and proposed use of prescribed fire on the OSDF cap. The public was provided information about the planning and implementation of prescribed burns at the site and invited to observe the execution of a successful site burn. This approach led to stakeholder acceptance of DOE's proposal, and vegetation on the caps of cells 4, 5, and 6 was burned in late March 2016. The burn was successful and resulted in several benefits from a land stewardship and cost perspective. This paper details the stakeholder engagement approach and the resulting benefits from the use of prescribed fire on the OSDF cap. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2022

Growing neoclassical tearing modes seeded via transient-induced-multimode interactions

Nonlinear extended magnetohydrodynamics simulations demonstrating seeding of neoclassical tearing modes (NTMs) via magnetohydrodynamics-transient-induced multimode interactions are presented. Simulations of NTMs are enabled by two recent NIMROD code developments: the implementation of heuristic neoclassical stresses and the application of transient magnetic perturbations (MPs) at the boundary. NTMs are driven unstable by the inherently pressure driven kinetic bootstrap current, which arises due to collisional viscosity between passing and trapped electrons. These simulations use heuristic closures that model the neoclassical electron and ion stresses. NTM growth requires a seed island, which is generated by a transiently applied MP in simulations. The capability is demonstrated using kinetic-based reconstructions with flow of a DIII-D ITER Baseline Scenario discharge (La Haye et al., in Proceedings IAEA FEC, 2020). The applied MP seeds a 2/1 NTM that grows in two phases: a slow growth phase followed by a faster robust growth phase. Additionally, an evolving sequence of higher order core modes are excited at first. Power transfer analysis shows that nonlinear interactions between the core modes and the 2/1 helps drive the initial slow growth. Once the induced 2/1 magnetic island reaches a critical width, the NTM transitions to faster robust growth, which is well described by the nonlinear modified Rutherford equation. Furthermore, this work highlights the role of nonlinear mode coupling in seeding NTMs.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2018

National Spherical Torus Experiment Upgrade Collaborative Research on Configuration Optimization of Advanced Operating Scenarios and Control Including Macroscopy Stability EOG for Period 3/1/14 through 2/28/18

General Atomics has collaborated with PPPL since 1999 in support of NSTX and NSXT-U by leveraging DIII-D program expertise. John Ferron was the principal investigator (PI) for the first nine years (to 2008) and Rob La Haye since then. The research effort evolved over a number of three-year grants and originally included both the core (control, stability, resonant error fields) and the boundary (ELMs, divertor, error fields). In 2014 the current and last grant extension was stretched to four years and split into a core grant (advanced scenarios and control, macroscopic plasma stability and extending 3D magnetics diagnostics) and a boundary grant. Todd Evans is the PI for the new boundary grant which while also for four years expires later than the core grant; a separate end of grant (EOG) report for that is due in July 2018.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

SPECTROPOLARIMETRY CONFIRMS CENTRAL POWERING IN A Lyα NEBULA AT z = 3.09

We present a follow-up study to the imaging polarimetry performed by Hayes et al. on LAB1 in the SSA22 protocluster region. Arguably the most well-known Lyα “blob,” this radio-quiet emission-line nebula likely hosts a galaxy that either is undergoing significant star formation or hosts an active galactic nucleus, or both. We obtain deep, spatially resolved spectropolarimetry of the Lyα emission and detect integrated linear polarization of 9%–13% ± 2%–3% at a distance of approximately 15 kpc north and south of the peak of the Lyα surface brightness with polarization vectors lying tangential to the galactic central source. In these same regions, we also detect a wavelength dependence in the polarization that is low at the center of the Lyα line profile and rises substantially in the wings of the profile. These polarization signatures are easily explained by a weak outflowing shell model. The spectral dependence of the polarization presented here provides a framework for future observations and interpretations of the southern portion of LAB1 in that any model for this system must be able to reproduce this particular spectral dependence. However, questions still remain for the northernmost spur of LAB1. In this region we detect total linear polarization of between 3% and 20% at the 5% significance level. Simulations predict that polarization should increase with radius for a symmetric geometry. That the northern spur does not suggests either that this region is not symmetric (which is likely) and exhibits variations in columns density or that it is kinematically distinct from the rest of LAB1 and powered by another mechanism altogether.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Modeling the formation and aging of secondary organic aerosols in Los Angeles during CalNex 2010

Four different literature parameterizations for the formation and evolution of urban secondary organic aerosol (SOA) frequently used in 3-D models are evaluated using a 0-D box model representing the Los Angeles metropolitan region during the California Research at the Nexus of Air Quality and Climate Change (CalNex) 2010 campaign. We constrain the model predictions with measurements from several platforms and compare predictions with particle- and gas-phase observations from the CalNex Pasadena ground site. That site provides a unique opportunity to study aerosol formation close to anthropogenic emission sources with limited recirculation. The model SOA that formed only from the oxidation of VOCs (V-SOA) is insufficient to explain the observed SOA concentrations, even when using SOA parameterizations with multi-generation oxidation that produce much higher yields than have been observed in chamber experiments, or when increasing yields to their upper limit estimates accounting for recently reported losses of vapors to chamber walls. The Community Multiscale Air Quality (WRF-CMAQ) model (version 5.0.1) provides excellent predictions of secondary inorganic particle species but underestimates the observed SOA mass by a factor of 25 when an older VOC-only parameterization is used, which is consistent with many previous model–measurement comparisons for pre-2007 anthropogenic SOA modules in urban areas. Including SOA from primary semi-volatile and intermediate-volatility organic compounds (P-S/IVOCs) following the parameterizations of Robinson et al. (2007), Grieshop et al. (2009), or Pye and Seinfeld (2010) improves model–measurement agreement for mass concentration. The results from the three parameterizations show large differences (e.g., a factor of 3 in SOA mass) and are not well constrained, underscoring the current uncertainties in this area. Our results strongly suggest that other precursors besides VOCs, such as P-S/IVOCs, are needed to explain the observed SOA concentrations in Pasadena. All the recent parameterizations overpredict urban SOA formation at long photochemical ages (≈ 3 days) compared to observations from multiple sites, which can lead to problems in regional and especially global modeling. However, reducing IVOC emissions by one-half in the model to better match recent IVOC measurements improves SOA predictions at these long photochemical ages. Among the explicitly modeled VOCs, the precursor compounds that contribute the greatest SOA mass are methylbenzenes. Measured polycyclic aromatic hydrocarbons (naphthalenes) contribute 0.7% of the modeled SOA mass. The amounts of SOA mass from diesel vehicles, gasoline vehicles, and cooking emissions are estimated to be 16–27, 35–61, and 19–35%, respectively, depending on the parameterization used, which is consistent with the observed fossil fraction of urban SOA, 71(±3) %. The relative contribution of each source is uncertain by almost a factor of 2 depending on the parameterization used. In-basin biogenic VOCs are predicted to contribute only a few percent to SOA. A regional SOA background of approximately 2.1 μg m −3 is also present due to the long-distance transport of highly aged OA, likely with a substantial contribution from regional biogenic SOA. The percentage of SOA from diesel vehicle emissions is the same, within the estimated uncertainty, as reported in previous work that analyzed the weekly cycles in OA concentrations (Bahreini et al., 2012; Hayes et al., 2013). However, the modeling work presented here suggests a strong anthropogenic source of modern carbon in SOA, due to cooking emissions, which was not accounted for in those previous studies and which is higher on weekends. Lastly, this work adapts a simple two-parameter model to predict SOA concentration and O/C from urban emissions. This model successfully predicts SOA concentration, and the optimal parameter combination is very similar to that found for Mexico City. This approach provides a computationally inexpensive method for predicting urban SOA in global and climate models. We estimate pollution SOA to account for 26 Tg yr −1 of SOA globally, or 17% of global SOA, one-third of which is likely to be non-fossil.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1977

Photoemission in the second positive system of molecular nitrogen in the earth's dayglow

The results are presented of analyses of 3371-A profiles measured by the visible airglow experiment reported by Hayes et al. (1973). The measured emission rate profiles are presented as functions of the O and N2 densities determined simultaneously by means of an open source mass spectrometer. The experimental methods used are discussed along with the obtained results. The experimental data are compared with theoretical predictions. It is found that the 3371-A emission depends greatly on the O/N2 concentration ratio.

Kopp, J. P.↗
NASA NTRS1981

Nonthermal line profiles from O/1S/ in the thermospheric nightglow

Generalized composite nonthermal line profiles are calculated for the thermospheric nighttime emission from O(1S) metastable atoms based on an extension to the simple relaxation model of Hays and Walker (1966). It is shown that the Dynamics Explorer Fabry-Perot interferometer will enable accurate values to be obtained for the branching ratio of the O(1S) production reaction and for the excitation exchange collision frequency.

Killeen, T. L.↗
NASA NTRS1982

Line shape of the non-thermal 6300 A O/1D/ emission

The two-population model of Schmitt, Abreu and Hays (1981) is used to calculate the line shape of the atomic oxygen metastable state, nonthermal O(1D) 6300 A emission, in order to simulate observations made from a space platform at different zenith angles and altitudes. The Addition theorem, for spherical harmonics of a Legendre polynomial expansion of the nonthermal population distribution function, is used to obtain nonthermal line shapes observed at zenith angles other than the local vertical one.

Schmitt, G. A.↗
NASA NTRSDate not supplied

Analytical Needs in a Sample Receiving Facility: Input from the MSR Operation Definition Team

The return of scientifically selected samples from Mars would provide a rare opportunity forinvestigation with the full range of the latest technology available, but to take full advantageof this opportunity, it is important to plan ahead to ensure the pristine nature of the samplesupon arrival within the Earth environment until scientific investigations can begin.The NASA/ESA science community-driven MSR Science Planning Group – Phase 2 (MSPG2)delivered recommendations and guidance regarding curation (1) and science (2, 3) activities tobe performed on the samples under containment. High-level requirements for the infrastruc-ture were also developed by MSPG2 (4). In order to prepare infrastructure-targeted input forthe ESA and NASA facility studies planned in the 2022-2023 timeframe, the agency-led MSROperational Scenarios Definition Team (MOSDT) was assembled to conceptualize the sampleoperations that will inform future architecture teams. Emphasis was placed on the respon-sibility of MOSDT to use community-defined requirements and to represent the view of the international scientific community.All necessary and sufficient instruments and analytical needs described in MSPG2 were inte-grated in MOSDT main deliverable, the operational workflow (see Hays et al, this conference).In MSPG2, notional instruments were split between curation analytical needs, and objective-driven (time-sensitive and sterilization-sensitive) science analytical needs. In MOSDT, whilethe first phases of curation, “pre-Basic Characterization” and “Basic Characterization” wererather streamlined and separate from other analytical needs, “Preliminary Examination” and“Science” instruments were not always physically segregated. In addition to the necessary andsufficient instruments described by MSPG2, the MOSDT recommended additional supportequipment for sterilization, cleanliness and contamination monitoring.It was sometimes necessary for the MOSDT to rely on assumptions to integrate instruments inthe activity workflow. In general, the assumptions were very conservative to limit contaminationand cross-contamination risks. It is expected that future work to refine limits of contaminationwill enable optimization of instrumentation.The community was consulted during the course of the MOSDT work. This abstract’s aimis two-fold: on one hand, inform the scientific community and overall MSR stakeholders, tobring their attention on the analytical needs currently considered as necessary and sufficient;on the other hand, to solicit feedback from a larger community audience to optimize and refineanalytical needs during the next phases of MSR ground-segment preparation.Disclaimer: The decision to implement Mars Sample Return will not be finalized until NASA’scompletion of the program’s National Environmental Policy Act (NEPA) process. This docu-ment is being made available for informational purposes only.[1] Tait et al. (2021) Preliminary planning for Mars Sample Return (MSR) curation activities ina Sample Receiving Facility (SRF). Astrobiology in press, doi:10.1089/ast.2021.0105. [2] Toscaet al. (2021) Time-sensitive aspects of Mars Sample Return (MSR) science. Astrobiologyin press, doi:10.1089/ast.2021.0115. [3] Velbel et al. (2021) Planning implications relatedto sterilization-sensitive science investigations associated with Mars Sample Return (MSR).Astrobiology in press, doi:10.1089/ast.2021.0113. [4] Carrier et al. (2021) Science and curationconsiderations for the design of a Mars Sample Return (MSR) Sample Receiving Facility (SRF).Astrobiology in press, doi:10.1089/ast.2021.0110.

Mars Sample Return↗
DOE OSTI2019

Vickers Microhardness Studies for SmBa{sub 2}Cu{sub 3}O{sub 7-δ} Added with NiO Nanosized Particles

The effect of nanosized particles NiO addition on the Vickers microhardness of polycrystalline SmBa{sub 2}Cu{sub 3}O{sub 7-δ} was investigated. Various amounts of nanosized particles NiO (x = 0.00, 0.02, 0.04, 0.08, and 0.12 wt%) were added to SmBa{sub 2}Cu{sub 3}O{sub 7-δ} prepared by the solid-state reaction method. Sample characterizations were carried out using X-ray powder diffraction (XRD), particle induced X-ray emission (PIXE), Rutherford backscattering (RBS), and scanning electron microscopy (SEM). The nanosized particle addition does not influence the orthorhombic structure of SmBa{sub 2}Cu{sub 3}O{sub 7-δ}, whereas it affects the oxygen content δ. The electrical and mechanical properties of (NiO){sub x}SmBa{sub 2}Cu{sub 3}O{sub 7-δ} samples were measured using four-standard probe technique and Vickers microhardness in order to investigate the effect of NiO nanosized particles on superconducting transition temperature and Vickers microhardness number H{sub v}. The Vickers microhardness data were analyzed using Hays and Kendall (HK), elastic plastic deformation (EPD), and modified proportional specimen resistance (MPSR) models. The analysis showed that the MPSR model was found to be the best to describe the behavior of H{sub v}.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Modeling of Micro-Hardness in the Au-Doped YBCO Bulk Superconductors

In this study, in order to investigate the effect of Au doping on mechanical properties of YBCO, Au-doped (from x = 1 wt% to x = 20 wt%) and pure YBa{sub 2}Cu{sub 3}O{sub 7-x} samples were prepared by standard solid-state reaction method. The indentation load versus diagonal length of the samples under various indentation loads in the range of 0.245–2.940 N is measured. The micro-indentation measurements showed that the load-dependent micro-hardness value for Au-doped samples is lower in comparison with that of the pure sample. The values of the hardness are found to be load and Au content-dependent. For each sample, the reverse indentation size effect (RISE) is observed in which micro-hardness value increased with increasing the load. In addition, we extract the load-independent (true) micro-hardness using Meyer’s law, Kick’s law, proportional specimen resistance, modified proportional specimen resistance, the Hays-Kendall, and the indentation-induced cracking (IIC) models and compare the true hardness with the apparent hardness. Among the investigated models, IIC model is determined to be the most successful one describing the mechanical properties of our samples.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

The Effect of Zinc on the Structural, Electrical, and Mechanical Properties of YBCO-123 Superconducting Nanoparticles Prepared by an Acetate-Based Sol-Gel Process

In this study, zinc (Zn)-doped YBaCuO (YBCO)-123-based high-temperature superconducting samples were produced using the sol-gel method, which is commonly used for preparing nanosize materials. Zn ions were substituted by Cu ions (YBa{sub 2}Cu{sub 3-x}Zn{sub x}O), and Zn doping effects on structural, electrical, and mechanical properties of the YBCO-123 superconductors were examined in detail. Undoped sample was prepared under same conditions. X-ray diffraction analysis (XRD) was used to determine phase analysis and lattice parameters of the superconducting samples. To analyze the microstructure properties, scanning electron microscope (SEM) measurements were performed. Resistivity and microhardness measurements were also carried out for superconducting and mechanic properties, respectively. Vickers microhardness, young modulus, fracture toughness, and yield strength values of the samples were calculated. Microhardness measurements were analyzed using the Kick’s law, proportional sample resistance (PSR) model, EPD model, the Hays-Kendall (HK) approach, and indentation-induced cracking (IIC) model.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Chlorinated pool attendance, airway epithelium defects and the risks of allergic diseases in adolescents: Interrelationships revealed by circulating biomarkers

It has been suggested that allergic diseases might be epithelial disorders driven by various environmental stressors but the epidemiological evidence supporting this concept is limited. In a cross-sectional study of 835 school adolescents (365 boys; mean age, 15.5 yr), we measured the serum concentrations of Club cell protein (CC16), surfactant-associated protein D (SP-D) and of total and aeroallergen-specific IgE. We used the serum CC16/SP-D concentration ratio as an index integrating changes in the permeability (SP-D) and secretory function (CC16) of the airway epithelium. In both sexes, early swimming in chlorinated pools emerged as the most consistent and strongest predictor of low CC16 and CC16/SP-D ratio in serum. Among girls, a low CC16/SP-D ratio was associated with increased odds (lowest vs. highest tertile) for pet sensitization (OR 2.97, 95% CI 1.19–8.22) and for hay fever in subjects sensitized to pollen (OR 4.12, 95% CI 1.28–14.4). Among boys, a low CC16/SP-D ratio was associated with increased odds for house-dust mite (HDM) sensitization (OR 2.01, 95% CI 1.11–3.73), for allergic rhinitis in subjects sensitized to HDM (OR 3.52, 95% CI 1.22–11.1) and for asthma in subjects sensitized to any aeroallergen (OR 3.38, 95% CI 1.17–11.0), HDM (OR 5.20, 95% CI 1.40–24.2) or pollen (OR 5.82, 95% CI 1.51–27.4). Odds for allergic sensitization or rhinitis also increased with increasing SP-D or decreasing CC16 in serum. Our findings support the hypothesis linking the development of allergic diseases to epithelial barrier defects due to host factors or environmental stressors such as early swimming in chlorinated pools. - Highlights: • We conducted a cross-sectional study of 835 school adolescents. • The airway epithelium integrity was evaluated by measuring serum pneumoproteins. • The risk of allergic diseases was associated with a defective airway epithelium. • Childhood swimming in chlorinated pools can cause persistent epithelial alterations.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2025

Molecular-dynamics study of diffusional creep in uranium mononitride

Uranium mononitride (UN) is a promising advanced nuclear fuel due to its high thermal conductivity and high fissile density. Yet, many aspects of its mechanical behavior and microstructural features are currently unknown. In this paper, molecular dynamics (MD) simulations are used to study UN's diffusional creep. Nanometer-sized polycrystals are used to simulate diffusional creep and to calculate an effective GB width. It is found that Nabarro-Herring creep is not dominant in the temperature range of 1700–2000 K and that the dominant diffusional creep mechanism is Coble creep with an activation energy of 2.28 ± 0.09 eV. A method is proposed to calculate the diffusional GB width and its temperature dependence in polycrystals. The effective GB width of UN is calculated as 2.69 ± 0.08 nm. This value fits very well with the prefactor of the phenomenological Coble creep formula. It is demonstrated that the most comprehensive thermal creep model for UN can be represented as the combination of our Coble creep model and the dislocation creep model proposed by Hayes et al.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2013

Charging time for dust grain on surface exposed to plasma

We consider the charging of a dust grain sitting on a surface exposed to plasma. The stochastic model of Sheridan and Hayes [Appl. Phys. Lett. 98, 091501 (2011)] is solved analytically for the charging time, which is found to be directly proportional to the square root of the electron temperature and inversely proportional to both the grain radius and plasma density.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Reactive, anomalous compression in shocked polyurethane foams

We present the results of plate impact experiments performed on 30%–75% porous, polymeric methylene diphenyl diisocyanate polyurethane foams. The combination of new data with those previously obtained on full-density material was used to calibrate complete equations-of-state under both inert and chemically reactive frameworks. Description of unreacted polyurethane was based on a combination of Hayes and P-α models, whereas its decomposition products were predicted via free energy minimization under the assumption of chemical and thermodynamic equilibrium. Correspondence of experiment and theory suggests that polyurethane at all densities decomposes when shocked above some threshold pressure, and that this threshold falls dramatically as a function of initial porosity. The shock locus of foams at 50% or less of theoretical maximum density was found “anomalous” in the sense that final volumes increased with pressure. We attribute this anomaly to chemical decomposition of the initial matrix to a mixture of small-molecule fluids and bulk carbon (graphite or diamond, depending on the initial density)

36 MATERIALS SCIENCE↗
DOE OSTI2014

Biomass gasification for liquid fuel production

In our old fix-bed autothermal gasifier we tested wood chips and wood pellets. We make experiments for Czech company producing agro pellets - pellets made from agricultural waste and fastrenewable natural resources. We tested pellets from wheat and rice straw and hay. These materials can be very perspective, because they dońt compete with food production, they were formed in sufficient quantity and in the place of their treatment. New installation is composed of allothermal biomass fixed bed gasifier with conditioning and using produced syngas for Fischer - Tropsch synthesis. As a gasifying agent will be used steam. Gas purification will have two parts - separation of dust particles using a hot filter and dolomite reactor for decomposition of tars. In next steps, gas will be cooled, compressed and removed of sulphur and chlorine compounds and carbon dioxide. This syngas will be used for liquid fuel synthesis.

09 BIOMASS FUELS↗
DOE OSTI2020

The role of rotation-vibration coupling in symmetric and asymmetric isotopomers of ozone

A theoretical framework and a computer code (SpectrumSDT) are developed for accurate calculations of coupled rotational–vibrational states in triatomic molecules using hyper-spherical coordinates and taking into account the Coriolis coupling effect. Concise final formulas are derived for the construction of the Hamiltonian matrix using an efficient combination of the variational basis representation and discrete variable representation methods with locally optimized basis sets and grids. First, the new code is tested by comparing its results with those of the APH3D program of Kendrick et al. [Kendrick, Pack, Walker, and Hayes, J. Chem. Phys. 110, 6673 (1999)]. Then, accurate calculations of the rovibrational spectra are carried out for doubly substituted symmetric ( 18 O 16 O 18 O) and asymmetric ( 18 O 18 O 16 O) ozone isotopomers for the total angular momentum up to J = 5. Together with similar data recently reported for the singly substituted symmetric ( 16 O 18 O 16 O) and asymmetric ( 16 O 16 O 18 O) ozone isotopomers, these calculations quantify the role of the Coriolis coupling effect in the large mass-independent isotopic enrichment of ozone, observed in both laboratory experiments and the atmosphere of the Earth. It is found that the Coriolis effect in ozone is relatively small, as evidenced by deviations of its rotational constants from the symmetric-top-rotor behavior, magnitudes of parity splittings (Λ-doubling), and ratios of rovibrational partition functions for asymmetric vs symmetric ozone molecules. It is concluded that all of these characteristics are influenced by the isotopic masses as much as they are influenced by the overall symmetry of the molecule. It is therefore unlikely that the Coriolis coupling effect could be responsible for symmetry-driven mass-independent fractionation of oxygen isotopes in ozone.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗