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At least 199 records · Page 11

Rotational Energy Transfer of N2 Determined Using a New Ab Initio Potential Energy Surface

A new N2-N2 rigid-rotor surface has been determined using extensive Ab Initio quantum chemistry calculations together with recent experimental data for the second virial coefficient. Rotational energy transfer is studied using the new potential energy surface (PES) employing the close coupling method below 200 cm(exp -1) and coupled state approximation above that. Comparing with a previous calculation based on the PES of van der Avoird et al.,3 it is found that the new PES generally gives larger cross sections for large (delta)J transitions, but for small (delta)J transitions the cross sections are either comparable or smaller. Correlation between the differences in the cross sections and the two PES will be attempted. The computed cross sections will also be compared with available experimental data.

Huo, Winifred M.↗

The Electronic Spectra of CaN2(+) and Ca(N2)2(+)

The ground and low-lying electronic states of CaN2(+) are studied at several levels of theory. The results for the X(sup 2)Sigma(+) state and the excited (2)(sup 2)Pi state, arising from occupying the Ca 4p orbital, are in good agreement with experiment. The analogous states of Ca(N2)2(+) are studied using the same theoretical approaches, and predictions are made as to the changes caused by the addition of the second N2 ligand.

Rodriguez-Santiago, Luis↗

Evaluation of CO2, N2 and He as Fire Suppression Agents in Microgravity

The U.S. modules of the International Space Station use gaseous CO2 as the fire extinguishing agent. This was selected as a result of extensive experience with CO2 as a fire suppressant in terrestrial applications, trade studies on various suppressants, and experiments. The selection of fire suppressants and suppression strategies for NASA s Lunar and Martian exploration missions will be based on the same studies and normal-gravity data unless reduced gravity fire suppression data is obtained. In this study, the suppressant agent concentrations required to extinguish a flame in low velocity convective flows within the 20-sec of low gravity on the KC-135 aircraft were investigated. Suppressant gas mixtures of CO2, N2, and He with the balance being oxygen/nitrogen mixtures with either 21% or 25% O2 were used to suppress flames on a 19-mm diameter PMMA cylinder in reduced gravity. For each of the suppressant mixtures, limiting concentrations were established that would extinguish the flame at any velocity. Similarly, concentrations were established that would not extinguish the flame. The limiting concentrations were generally consistent with previous studies but did suggest that geometry had an effect on the limiting conditions. Between the extinction and non-extinction limits, the suppression characteristics depended on the extinguishing agent, flow velocity, and O2 concentration. The limiting velocity data from the CO2, He, and N2 suppressants were well correlated using an effective mixture enthalpy per mole of O2, indicating that all act via O2 displacement and cooling mechanisms. In reduced gravity, the agent concentration required to suppress the flames increased as the velocity increased, up to approximately 10 cm/s (the maximum velocity evaluated in this experiment). The effective enthalpy required to extinguish flames at velocities of 10 cm/s is approximately the same as the concentrations in normal gravity. A computational study is underway to further evaluate these findings.

Ruff, Gary A.↗

Cross sections for the production of energetic cations by electron impact on N2 and CO2

Dissociative ionization cross sections for the production of singly charged energetic ions by electron impact on N2 and CO2 have been measured. The ions were divided into two groups: one with energies less than 1 eV and the other with energies greater than 1 eV. The ions detected were N+ from N2 and C+, O+, and CO+ from CO2. The electron impact energy range, and cross section data on ions is given.

energetic cations↗

Experimental and Coupled-channels Investigation of the Radiative Properties of the N2 c4 (sup 1)Sigma+(sub u) - X (sup 1)Sigma+(sub g) Band System

The emission properties of the N2 c(sup prime)(sub 4) (sup 1)Sigma+(sub u) - Chi (sup 1)Sigma+(sub g) band system have been investigated in a joint experimental and coupled-channels theoretical study. Relative intensities of the c(sup prime)(sub 4) (sup 1)Sigma+(sub u)(0) - Chi (sup 1)Sigma+(sub g)(v(sub i)) transitions, measured via electron-impact-induced emission spectroscopy, are combined with a coupled-channel Schroedinger equation (CSE) model of the N2 molecule, enabling determination of the diabatic electronic transition moment for the c(sup prime)(sub 4) (sup 1)Sigma+(sub u) - Chi (sup 1)Sigma+(sub g) system as a function of internuclear distance. The CSE probabilities are further verified by comparison with a high-resolution experimental spectrum. Spontaneous transition probabilities of the c(sup prime)(sub 4) (sup 1)Sigma+(sub u) - Chi (sup 1)Sigma+(sub g) modeling atmospheric emission, can now be calculated reliably.

internuclear distance↗

Numerical Comparison of NASA's Dual Brayton Power Generation System Performance Using CO2 or N2 as the Working Fluid

A Dual Brayton Power Conversion System (DBPCS) has been tested at the NASA Glenn Research Center using Nitrogen (N2) as the working fluid. This system uses two closed Brayton cycle systems that share a common heat source and working fluid but are otherwise independent. This system has been modeled using the Numerical Propulsion System Simulation (NPSS) environment. This paper presents the results of a numerical study that investigated system performance changes resulting when the working fluid is changed from gaseous (N2) to gaseous carbon dioxide (CO2).

Ownens, Albert K.↗

Near-Infrared Band Strengths of Molecules Diluted in N2 and H20 Ice Mixtures Relevant to Interstellar and Planetary Ices

In order to determine the column density of a component of an ice from its infrared absorption features, the strengths of these features must be known. The peak positions, widths, profiles, and strengths of a certain ice component's infrared absorption features are affected be the overall composition of the ice. Many satellites within the solar system have surfaces that are dominated by H2O or N2 and ices in the interstellar medium (ISM) are primarily composed of H2O. The experiments presented here focus on the near-infrared absorption features of CO, CO2, CH4, and NH3 (nu=10,000-4,000/cm, lambda=1-2.5 microns) and the effects of diluting these molecules in N2 or H2O ice (mixture ratio of 5:1). This is a continuation of previous results published by our research group.

Richey, C. R.↗

Near-Infrared Band Strengths of Molecules Diluted in N2 and H2O Ice Mixtures Relevant to Interstellar and Planetary Ices

The relative abundances of ices in astrophysical environments rely on accurate laboratory measurements of physical parameters, such as band strengths (or absorption intensities), determined for the molecules of interest in relevant mixtures. In an extension of our previous study on pure-ice samples, here we focus on the near-infrared absorption features of molecules in mixtures with the dominant components of interstellar and planetary ices, H2O and N2. We present experimentally measured near-infrared spectral information (peak positions, widths, and band strengths) for both H2O- and N2-dominated mixtures of CO (carbon monoxide), CO2 (carbon dioxide), CH4 (methane), and NH3 (ammonia). Band strengths were determined during sample deposition by correlating the growth of near-infrared features (10,000-4000 per centimeter, 1-2.5 micrometers) with better-known mid-infrared features (4000-400 per centimeter, 2.5-25 micrometers) at longer wavelengths.

Strengths↗

Line Interference Effects Using a Refined Robert-Bonamy Formalism: the Test Case of the Isotropic Raman Spectra of Autoperturbed N2

A symmetrized version of the recently developed refined Robert-Bonamy formalism [Q. Ma, C. Boulet, and R. H. Tipping, J. Chem. Phys. 139, 034305 (2013)] is proposed. This model takes into account line coupling effects and hence allows the calculation of the off-diagonal elements of the relaxation matrix, without neglecting the rotational structure of the perturbing molecule. The formalism is applied to the isotropic Raman spectra of autoperturbed N2 for which a benchmark quantum relaxation matrix has recently been proposed. The consequences of the classical path approximation are carefully analyzed. Methods correcting for effects of inelasticity are considered. While in the right direction, these corrections appear to be too crude to provide off diagonal elements which would yield, via the sum rule, diagonal elements in good agreement with the quantum results. In order to overcome this difficulty, a re-normalization procedure is applied, which ensures that the off-diagonal elements do lead to the exact quantum diagonal elements. The agreement between the (re-normalized) semi-classical and quantum relaxation matrices is excellent, at least for the Raman spectra of N2, opening the way to the analysis of more complex molecular systems.

nitrogen↗

Analysis of Nonequilibrium Molecular Nitrogen Ultraviolet Radiation in Pure N2 Shockwaves

This paper presents an analysis of data previously reported from a test series in the Electric Arc Shock Tube Facility for incident shocks composed of pure Nitrogen. The present work focuses on the lowest velocity measured in the test (approximately 7 km/s) where molecular radiation is significant. Analysis of the spectral data with the NEQAIR radiative transport code obtains post-shock trends in temperature and number densities of the states of N2. The results suggest that chemical, and possibly thermal, equilibrium has not been obtained within the distance/time measured (about 5 cm/120 s). In the nonequilibrium region of the shock, differences between rotational temperatures of different species are observed, as well as differences between rotational and vibrational temperatures. Population of rotational states above the dissociation limit is observed to occur over a distance of several cm. Finally, these data suggest that predissociation strongly affects the C^3 Π_u state of N2, leading to a lower measured radiation than predicted. An effective average pre-dissociation rate is shown to produce reasonable agreement under quasi-steady state approximation.

Augustin Tibere Inglesse↗

Analysis of nonequilibrium molecular nitrogen ultraviolet radiation in pure N2 shockwaves

An analysis of data previously reported from a test series in the Electric Arc Shock Tube Facility for incident shocks composed of pure Nitrogen was performed. The present work focuses on the lowest velocity measured in the test (approximately 7 km/s) where molecular radiation is significant. Analysis of the spectral data with the NEQAIR radiative transport code obtains post-shock trends in temperature and number densities of the states of N2. The results suggest that chemical, and possibly thermal, equilibrium has not been obtained within the distance/time measured (about 5 cm/120 ms). In the nonequilibrium region of the shock, differences between rotational temperatures of different species are observed, as well as differences between rotational and vibrational temperatures. Population of rotational states above the dissociation limit is observed to occur over a distance of several cm. Finally, these data suggest that predissociation strongly affects the C^3 Π_u state of N2, leading to a lower measured radiation than predicted. An effective average pre-dissociation rate is shown to produce reasonable agreement under quasi-steady state approximation.

Augustin Tibere-Inglesse↗

Materials Data on N2 by Materials Project

N2 is Magnesium structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is zero-dimensional and consists of two ammonia molecules. N is bonded in a 1-coordinate geometry to atoms.

36 MATERIALS SCIENCE↗

Materials Data on N2 by Materials Project

N2 is gamma nitrogen structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is zero-dimensional and consists of two nitrogen molecules. N is bonded in a single-bond geometry to one N atom. The N–N bond length is 1.11 Å.

36 MATERIALS SCIENCE↗

Materials Data on N2 by Materials Project

N2 is Lonsdaleite structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is zero-dimensional and consists of two nitrogen molecules. N is bonded in a single-bond geometry to one N atom. The N–N bond length is 1.11 Å.

36 MATERIALS SCIENCE↗

Materials Data on N2 by Materials Project

N2 crystallizes in the cubic P2_13 space group. The structure is zero-dimensional and consists of four ammonia molecules. N is bonded in a 1-coordinate geometry to atoms.

36 MATERIALS SCIENCE↗

Materials Data on N2 by Materials Project

N2 is graphite-like structured and crystallizes in the cubic I2_13 space group. The structure is three-dimensional. N is bonded in a trigonal non-coplanar geometry to three equivalent N atoms. All N–N bond lengths are 1.41 Å.

36 MATERIALS SCIENCE↗

Materials Data on N2 by Materials Project

N2 is beta Sn-like structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. N is bonded to six equivalent N atoms to form a mixture of distorted edge, corner, and face-sharing NN6 pentagonal pyramids. There is four shorter (1.90 Å) and two longer (1.91 Å) N–N bond length.

36 MATERIALS SCIENCE↗

Materials Data on N2 by Materials Project

N2 is Cyanogen Chloride-derived structured and crystallizes in the orthorhombic Pmna space group. The structure is zero-dimensional and consists of four ammonia molecules and four triazane molecules.

36 MATERIALS SCIENCE↗