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Testing the ability of molecular dynamics simulations using non-polarizable water models to reproduce dielectric spectra of bulk liquid water we show that the Debye relaxation is determined by the dynamics of the hydrogen-bond network.
The 1 November 1986 FIRE I case study was used to test an ice particle growth model which predicts bimodal size spectra in cirrus clouds. The model was developed from an analytically based model which predicts the height evolution of monomodal ice particle size spectra from the measured ice water content (IWC). Size spectra from the monomodal model are represented by a gamma distribution, N(D) = N(sub o)D(exp nu)exp(-lambda D), where D = ice particle maximum dimension. The slope parameter, lambda, and the parameter N(sub o) are predicted from the IWC through the growth processes of vapor diffusion and aggregation. The model formulation is analytical, computationally efficient, and well suited for incorporation into larger models. The monomodal model has been validated against two other cirrus cloud case studies. From the monomodal size spectra, the size distributions which determine concentrations of ice particles less than about 150 mu m are predicted.
The isotopic composition of stratospheric water vapor and methane was investigated. Stratospheric profiles of HDO, (H-18)2O, (H-17)2O, and CH3D were derived from solar occultation spectra recorded on April 30 - May 1, 1985 by the Atmospheric Trace Molecule Spectroscopy Fourier transform spectrometer aboard Spacelab 3. The profiles of the three water-vapor isotopes showed an increase in the volume mixing ratio with altitude. The measured profiles of D/H in water vapor showed a large depletion in the lower stratosphere (about 63 percent relative to standard mean ocean water, SMOW, at 20 km) and a small increase in D/H with altitude at higher altitudes, up to 34 km. The D/H ratio in stratospheric methane was close to the corresponding isotopic ratio in SMOW.
Here we report the measurement of water vapor in Titan's stratosphere using the Cassini Composite Infrared Spectrometer (CIRS). CIRS senses water emissions in the far infrared spectral region near 50 micron, which we have modeled using two independent radiative transfer codes. From the analysis of nadir spectra we have derived a mixing ratio of 0.14 +/- 0.05 ppb at an altitude of 97 km, which corresponds to an integrated (from 0 to 600 km) surface normalized column abundance of 3.7 +/- 1.3 1014 molecules/cm2. In the latitude range 80S to 30N we see no evidence for latitudinal variations in these abundances within the error bars. Using limb observations, we obtained mixing ratios of 0.13 +/- 0.04 ppb at an altitude of 115 km and 0.45 +/- 0.15 ppb at an altitude of 230 km, confirming that the water abundance has a positive vertical gradient as predicted by photochemical models. We have also fitted our data using scaling factors of 0.1-0.6 to these photochemical model profiles, indicating that the models over-predict the water abundance in Titan's lower stratosphere.
A next-generation in-water profiler designed to measure the apparent optical properties of seawater was developed and validated across a wide dynamic range of water properties. This new Compact-Optical Profiling System (C-OPS) design uses a novel, kite-shaped, free-falling backplane with adjustable buoyancy and is based on 19 state-of-the-art microradiometers, spanning 320-780 nm. Data collected as part of the field commissioning were of a previously unachievable quality and showed that systematic uncertainties in the sampling protocols were discernible at the 1% optical and 1cm depth resolution levels. A sensitivity analysis as a function of three water types, established by the peak in the remote sensing reflectance spectra, revealed which water types and spectral domains were the most indicative of data acquisition uncertainties. The unprecedented vertical resolution of C-OPS measurements provided near-surface data products at the spectral endpoints with a quality level that has not been obtainable. The improved data allowed development of an algorithm for predicting the spectral absorption due to chromophoric dissolved organic matter (CDOM) using ratios of diffuse attenuation coefficients with over 99% of the variance in the data explained.
The Puerto Rico Dust Experiment (PRIDE) was conducted during summer 2000 to study the radiative, microphysical and transport properties of Saharan dust in the Caribbean region. During PRIDE, NASA Ames Research Center's six-channel airborne autotracking sunphotometer (AATS-6) was operated aboard a Piper Navajo airplane based at Roosevelt Roads Naval Station on the northeast coast of Puerto Rico. AATS-6 measurements were taken during 21 science flights off the coast of Puerto Rico in the western Caribbean. Data were acquired within and above the Marine Boundary Layer (MBL) and the Saharan Aerosol Layer (SAL) up to 5.5 km altitude tinder a wide range of dust loadings. Aerosol optical depth (AOD) spectra and columnar water vapor (CWV) values have been calculated from the AATS-6 measurements by using sunphotometer calibration data obtained at Mauna Loa Observatory (3A kin ASL) before (May) and after (October) PRIDE. Mid-visible AOD values measured near the surface during PRIDE ranged from 0.07 on the cleanest day to 0.55 on the most turbid day. Values measured above the MBL were as high as 0.35; values above the SAL were as low as 0.01. The fraction of total column AOD due to Saharan dust cannot be determined precisely from AATS-6 AOD data alone due to the uncertainty in the extent of vertical mixing of the dust down through the MBL. However, analyses of ground-based and airborne in-situ aerosol sampling measurements and ground-based aerosol lidar backscatter data should yield accurate characterization of the vertical mixing that will enable calculation of the Saharan dust AOD component from the sunphotometer data. Examples will be presented showing measured AATS-6 AOD spectra, calculated aerosol extinction and water vapor density vertical profiles, and aerosol size distributions retrieved by inversion of the AOD spectra. Near sea-surface AOD spectra acquired by AATS-6 during horizontal flight legs at 30 m ASL are available for validation of AOD derived from coincident satellite sensor (TOMS, MODIS, MISR) measurements. AATS-6 AOD data acquired during numerous aircraft ascents and descents through the MBL and the SAL should permit atmospheric column closure analyses with respect to aerosol optical depth, extinction, and size distribution by comparison with coincident aircraft-based in-situ particle size distribution measurements and ground-based (Cabras Island, Puerto Rico) micropulse lidar aerosol backscatter measurements. The aerosol information derived from the column closure analyses can be used subsequently to calculate radiative flux changes, which can then be compared with coincident spectral flux measurements taken from aboard the aircraft with a solar spectral flux radiometer.
NASA's Resource Prospector (RP) mission intends to visit a lunar polar region to characterize the volatile distribution. Part of the RP payload, the Near-infrared Volatile Spectrometer System (NIRVSS) is a spectrometer operating from 1600-3400 nm that provides sensitivity to water ice, and other volatiles. For multiple years, the NIRVSS system has been incorporated into on-going RP payload testing in a cryogenic vacuum facility at Glenn Research Center. Soil tubes of lunar simulants, prepared with known amounts of water, are placed in the vacuum chamber and cooled to cryogenic temperatures (soil temperatures of 110-170 K) and placed under low vacuum (a few x 10(exp -6) Torr). During these tests NIRVSS continuously measures spectra of soil cuttings emplaced onto the surface by a drill. Real time processing of NIRVSS spectra produces two spectral parameters associated with water ice absorption features near 2000 and 3000 nm that can be used to inform decision making activities such as delivery of the soil to a sealable container. Post-test collection and analyses of the soils permit characterization the water content as a function of depth. These water content profiles exhibit the characteristics of a vacuum desiccation zone to depths of about 40 cm. Subsequent to completion of the tests, NIRVSS spectra are processed to produce two spectral parameters associated with water ice absorption features near 2000 and 3000 nm. These features can be evaluated as a function of time, and correlated with drill depth, and other measurements, throughout the drilling activities. Until now no effort was attempted to quantitatively relate these parameters to water abundance. This is the focus of our efforts to be presented.
IR absorption spectra of Mars atmosphere may be due to deuterated water
We present infrared spectra and density functional theory calculations of hydrated pyrene anion clusters with up to four water molecules. The experimental spectra were acquired using infrared Ar messenger photodissociation spectroscopy. Water molecules form clusters on the surface of the pyrene, forming hydrogen bonds with the pi-system. The structures of the water clusters and their interaction with the π-system are encoded in the OH stretching vibrational modes. Here, we find that the interactions between water molecules are stronger than they are between water molecules and the π-system. While all clusters show multiple conformers, three- and four-membered rings are the lowest energy structures in the larger hydrates.
The coupled dynamics of ions and water molecules in their first hydration shell impact a variety of processes including ion diffusion, selective ion transport in water-filled nanopores, and the kinetics of ion-pairing, ion adsorption, and metal-ligand binding reactions. In this work, we study these coupled dynamics for alkali metals (Li, Na, K, Rb, Cs), alkaline Earth metals (Mg, Ca, Sr, Ba), and chloride through the lens of their dependence on ion isotopic mass. Results are validated against previous measurements of the isotopic mass-dependence of ion diffusion coefficients in water and previous ab initio calculations of ion high-frequency dynamics in water. We find that the vibrational power spectra of ions in water consistently exhibit either two or three peaks, i.e., ions have several rattling frequencies within their solvations shells as previously reported for a subset of the species examined here. These frequencies have different sensititivies to isotopic mass that may serve as signatures of ion solvation processes (such as the tendency of ions to orient their first-shell water molecules) and that also may relate to Hofmeister-like effects including the relative affinity of different metals for ribonucleic acid (RNA).
Moderate resolution spectra of the downwelling solar irradiance at the around in north central Oklahoma were measured during the Department of Energy Atmospheric Radiation Measurement Program Intensive Observation Period in the fall of 1997. Spectra obtained under cloud-free conditions were compared with calculations using a coarse resolution radiative transfer model to examine the dependency of model-measurement bias on water vapor. It was found that the bias was highly correlated with water vapor and increased at a rate of 9 W/sq m per cm of water. The source of the discrepancy remains undetermined because of the complex dependencies of other variables, most notably aerosol optical depth, on water vapor.
Moderate resolution spectra of the downwelling solar irradiance at the ground in north central Oklahoma were measured during the Department of Energy Atmospheric Radiation Measurement Program Intensive Observation Period in the fall of 1997. Spectra obtained under-cloud-free conditions were compared with calculations using a coarse resolution radiative transfer model to examine the dependency of model-measurement bias on water vapor. It was found that the bias was highly correlated with water vapor and increased at a rate of 9 Wm per cm of water. The source of the discrepancy remains undetermined because of the complex dependencies of other variables, most notably aerosol optical depth, on water vapor.
Infrared spectra of ammonia-water ice mixtures reveal temperature-dependent absorption bands due to ammonia. These features, at 1.04, 2.0, and 2.25 microns, may shed light on the surface compositions of the Galilean and Saturnian satellites. Additional information is contained in the original extended abstract.
Moderate resolution spectra of the downwelling solar irradiance at the ground in north central Oklahoma were measured during the Department of Energy Atmospheric Radiation Measurement Program Intensive Observation Period in the fall of 1997. Spectra obtained under cloud-free conditions were compared with calculations using a coarse resolution radiative transfer model to examine the dependency of model-measurement bias on water vapor. It was found that the bias was highly correlated with water vapor and increased at a rate of 9 Wm(exp -2) per cm of water. The source of the discrepancy remains undetermined because of the complex dependencies of other variables, most notably aerosol optical depth, on water vapor.
Laboratory reflectance spectra in the 0.325-2.5 micron region of bound water, water-mineral mixtures, mineral grains on frost, and frost on minerals are presented. The materials used in this study are montmorillonite, kaolinite, beryl, Mauna Kea red cinder, and black charcoal. It is found that the wavelengths of bound water and bound OH absorptions do not shift appreciably with temperature and can be detected when large amounts of free water ice are present. The decrease in the visible reflectance seen in many planetary reflectance spectra containing strong water ice absorptions can be explained by water-mineral mixtures, mineral grains on frost, or frost on mineral grains. Mineral grains on frost are detectable in very small quantities (fractional areal coverage less than approximately 0.005) depending on the mineral reflectance features, while it takes a thick layer of frost (greater than approximately 1 mm) to mask a mineral below 1.4 microns, again depending on the mineral reflectance. Frost on a very dark surface (albedo about 6%) is easily seen; however, a dark mineral mixed with water could completely mask the water absorptions (shortward of 2.5 microns).
Absorption lines of hot water have been identified in the infrared spectra of Betelgeuse (alpha Orionis) and Antares (alpha Scorpii) near 12.3 micrometers (811 to 819 wavenumbers). The water lines originate in the atmospheres of the stars, not in their circumstellar material. The spectra are similar in structure to umbral sunspot spectra. Pure rotation water lines of this type will occur throughout the spectra of cool stars at wavelengths greater than 10 micrometers. From the water spectra, the upper limit for the temperature in the line formation region in both stars is 2800 kelvin. The water column density in both stars is (3 +/- 2) x 10(18) molecules per square centimeter, yielding an abundance relative to atomic hydrogen of n(H2O)/n(H) approximately 10(-)7.
Imaging sprectroscopic measurements (ISM) of Mars acquired by the ISM instrument on Phobos-2 are used to investigate the NIR spectral properties of aerosols and the effects of atmospheric scattering on inferred mineralogy of the surface. Estimates of aerosols spectra between 0.77 and 2.6 micrometers are derived above Tharsis and Ophir Planum. The spectral continua are consistent with the particle size distribution derived using data from the solar occultation experiment on-board the spacecraft (effective radius approximately = 1.2 micrometers, with an effective variance approximately = 0.2). The aerosols spectra contain water-ice absorption features and possibly absorptions due to clay and/or sulfates. The largest effect of the aerosols on surface spectra is in dark regions, where the continuum spectral slope becomes more negative and the 1-micrometers absorption due to Fe in pyroxene is shifted toward longer wavelengths. The effects of aerosols on spectra of bright regions are insufficiently large to change mineralogic interpretations based on ISM data, i.e., that bright regions in Tharsis are dominated spectrally by hematite, but that additional ferric minerals are probably present in other areas including Arabia.
In recent years analytical tools to characterize combustor flow have been developed in order to support design. To facilitate anchoring of combustion related physical models and the CFD codes in which they are incorporated, considerable development and application of non-intrusive combustion diagnostic capabilities has occurred. Raman spectroscopy can be used to simultaneously detect all polyatomic molecules present in significant concentrations and to determine gas temperature. This is because all molecules possess a distinct temperature dependent Raman spectrum. A multi-point diagnostic system for non-intrusive temperature and species profiling in rocket engines has been developed at Rocketdyne. In the present effort, the system has been undergoing validation for application to rocket engine component testing. A 4 inch diameter windowed combustor with a coaxial gas-gas injector was chosen for this series of validation experiments. Initially an excimer-pumped tunable dye laser and later a solid state Nd-Yag laser served as excitation sources. The Raman signal was dispersed by a monochromator and detected by a gated, intensified Charged Coupled Device (CCD) array. Experiments were carried out prior to each series of hot fire tests to ensure that the Raman signal detected was due to a spontaneous rather than a stimulated Raman emission process. Over sixty hot fire tests were conducted during the first series of tests with the excimer/dye laser. All hot fire testing was at a mixture ratio of 0.5 and chamber pressures of approximately 100 and approximately 300 psia. The Raman spectra of hydrogen, water vapor and oxygen recorded during single element hot fire tests were reduced and analyzed. A significant achievement was the attainment of single shot Raman spectra in cold flow tests. Unfortunately, the single shot signal-to-noise ratio deteriorated to an unacceptable level during the hot fire testing. Attempts to obtain temperature data from the hydrogen Q1-branch profiles obtained in hot fire tests suggest that potentially complicating factors may render the approach of averaging data on the photodiode array invalid. A second series of hot fire tests was conducted with a 4 element coaxial injector using the Nd-Yag laser. A very compact and portable diagnostics set up was assembled for ease of alignment, relocation and flexibility. Measurements were made at several regions in the chamber in order to map concentration profiles. High spatial resolution and improved signal to noise characteristics were demonstrated.