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All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Updates to Nek5000: RANS wall functions, NRC support, and documentation

As a key part of the U.S. Department of Energy’s Nuclear Energy Advanced Modeling and Simulation program (NEAMS), the next generation of tools for nuclear reactor design are being developed. A primary metric for success of this program is the adoption of those tools by industry stakeholders. To help meet this metric for Nek5000, development efforts this year have focused on the expansion of the available Reynolds-averaged Navier-Stokes (RANS) turbulence models to include wall function models, continued support of the U.S. Nuclear Regulatory Commission in simulating a hydrogen mitigation benchmark experiment, and expansion of the Nek5000 documentation to enhance the code’s usability. The implementation of wall functions is intended to significantly decrease time to-solution for a wide range of problems and it has been identified as an important feature by stakeholders across the nuclear community. The initial implementation of standard and pressure corrected wall functions has been tested in Nek5000 on the classical problems of channel flow and a backward facing step. It has also been tested on a 2D molten salt fast reactor core and a T-junction. The recommended formulation of choosing y + = 30 as a boundary value combined with a Neumann-Neumann formulation of the boundary condition for k and τ produces the most consistent results compared to a wall resolved approach. The collaboration with the NRC is a continuing exercise that has been ongoing for multiple years. This year we have concluded investigations into appropriate inlet conditions, showing that fully developed turbulent conditions are adequate for the full PANDA domain. We have also concluded simulations for an unobstructed jet and are now refocusing to the original obstructed jet case. The expansion of the code documentation has also been an ongoing effort over the past few years to address feedback from the various stakeholders. The documentation now more fully covers many of the available features and closes identified SQA gaps. Finally we report on three training sessions that were offered over the past year in an effort to expand the Nek5000 user base.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2025

Electrochemical Characterization of Dissolved Oxides in Molten FLiNaK

Molten fluoride salts have long been the subject of investigation given their application in a variety of industrial processes. Oxides are a common exogeneous impurity within these systems, and can lead to many operational and regulatory concerns. In recent studies, the electro-oxidation of dissolved metallic oxides has been attributed to a single step oxygen evolution reaction despite voltametric evidence suggesting otherwise. Here, we first use square wave voltammetry to confirm that the oxidation of dissolved oxides in fluorides proceeds via a two-electron transfer reaction and then demonstrate that the presence of a peroxide-mediated redox reaction better explains the electrochemical data. Numerical simulations were then used to support the determination of improved diffusion coefficients to enable electroanalytical measurements of the oxide concentration across at a variety of temperatures. A linear Arrhenius relationship was observed when the experimental data was corrected for ohmic resistance effects. Concentration measurements using the corrected square wave voltammetry data demonstrated high accuracy across a large range of concentrations, while the uncorrected data showed plateauing and high errors. In total, this work serves to rectify previously misconstrued electrochemical data of oxides in molten salts and demonstrate how accurate, in situ concentration measurements can be achieved in real-world systems.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

Comparing Experimentally-Measured Sand’s Times with Concentrated Solution Theory Predictions in a Polymer Electrolyte

We compare the electrochemically measured Sand’s time, the time required for the cell potential to diverge when the applied current density exceeds the limiting current, with theoretical predictions for a 0.47 M poly(ethylene oxide) (5 kg mol −1 )/LiTFSI electrolyte. The theoretical predictions are made using concentrated solution theory which accounts for both concentration polarization and polymer motion, using independently measured parameters that depend on concentration, c : conductivity ( κ ), salt diffusion coefficient ( D ), cationic transference number with respect to the solvent velocity ( t + 0 ), thermodynamic factor 1 + dln f ± dln c , and partial molar volume of the salt ( V ̅ ); f ± is the mean molar activity coefficient of the salt. We find quantitative agreement between experimental data and theoretical predictions. We derive a generalized analytical expression for Sand’s time for electrolytes based on dilute solution theory. This expression correctly predicts the divergence of the Sand’s time at the limiting current, in agreement with experimental data and concentrated solution theory predictions. When the applied current is large compared to the limiting current, the analytical expression approaches the standard expression for Sand’s time used in the literature.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

SALT3-NIR: Taking the Open-source Type Ia Supernova Model to Longer Wavelengths for Next-generation Cosmological Measurements

Abstract A large fraction of Type Ia supernova (SN Ia) observations over the next decade will be in the near-infrared (NIR), at wavelengths beyond the reach of the current standard light-curve model for SN Ia cosmology, SALT3 (∼2800–8700 Å central filter wavelength). To harness this new SN Ia sample and reduce future light-curve standardization systematic uncertainties, we train SALT3 at NIR wavelengths (SALT3-NIR) up to 2 μ m with the open-source model-training software SALTshaker , which can easily accommodate future observations. Using simulated data, we show that the training process constrains the NIR model to ∼2%–3% across the phase range (−20 to 50 days). We find that Hubble residual (HR) scatter is smaller using the NIR alone or optical+NIR compared to optical alone, by up to ∼30% depending on filter choice (95% confidence). There is significant correlation between NIR light-curve stretch measurements and luminosity, with stretch and color corrections often improving HR scatter by up to ∼20%. For SN Ia observations expected from the Roman Space Telescope, SALT3-NIR increases the amount of usable data in the SALT framework by ∼20% at redshift z ≲ 0.4 and by ∼50% at z ≲ 0.15. The SALT3-NIR model is part of the open-source SNCosmo and SNANA SN Ia cosmology packages.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS2021

Microstructural Observations on Advanced Multilayer Protective Coatings for Nuclear Thermal Propulsion

The present research discusses the microstructures of a new multilayered coating concept proposed to solve the “midrange corrosion” problem observed in NbC and ZrC-coated graphite (Gr) nuclear fuels during the NERVA/Rover programs. The concept envisions designing a compliant multilayered coatings architecture to accommodate the thermal expansion mismatch strains between the ZrC outer coating and the Gr/(U,Zr)C fuel matrix along with using a diffusion barrier to minimize carbon and hydrogen diffusion, respectively. Multilayered coatings were deposited on Gr substrates by chemical vapor deposition (CVD). Graphite disks, as well as the inner channels of a 19-hole hexagonal rod 152.4 mm long, were coated by CVD in proof-of concept process demonstration studies. Coated disk specimens were thermally-cycled between ambient and 1900 K for as long as 20 cycles with a 1h hold time at the temperature using both stepped and non-interrupted thermal cycling methods. Detailed cross-sectional microstructural analyses were conducted on the thermally-cycled coated disks. These results showed that the coatings were intact after 20 thermal cycles at 1900 K although the bonding of the overlay Mo coating appeared to be influenced by the oxygen content in the layer. Seven transverse sections were cut along the length from the coated hexagonal rod for microstructural studies. All the nineteen channels were observed to have been coated in all the sections. This paper reports the results of detailed microstructural analyses, compositional line scans and x-ray dot maps conducted on three coated channels from a mid-section of the rod. The measured values of carbon (C) were observed to be exceptionally high in all the specimens, which were attributed to hydrocarbon contamination of the specimen surfaces. It was observed that the oxygen (O) levels were high in all the coating layers even after approximately correcting for the observed high values of C. The source of O contamination of the CVD reactor system was attributed to either the presence of oxychloride impurities in the precursor salts or a pin hole leak in the coating system. It is concluded that high values of O result in poor bonding of the Mo overlay to the ZrC layer. These trials have established that it is possible to deposit multilayered coatings by CVD in 19-hole hexagonal rods 152.4 mm long similar to the NERVA fuel rod design although the quality of the coatings and the uniformity of their thicknesses require further improvement.

Nuclear thermal propulsion, multilayer coatings, m↗
DOE OSTI2023

Novel Calibration Approach for Monitoring Aerosol Hydrogen Isotopes Using Laser-Induced Breakdown Spectroscopy for Molten Salt Reactor Off-Gas Streams

Online monitoring is a key challenge for the continued development of molten salt reactor (MSR) technology. Laser-induced breakdown spectroscopy (LIBS) has previously been demonstrated to be a viable tool for monitoring aerosolized species and noble gases in real time, but the ability to discern varying isotopes in these streams has not yet been investigated for MSR applications. Tritium will form in MSRs from ternary fission and from (n,α)-reactions occurring in lithium-containing salts. This study compares three spectrometers of varying resolutions and types for measuring hydrogen isotope shifts in LIBS spectra of wetted filter paper. For each spectrometer, multivariate models were built (i.e., principal component regression, partial least squares regression, and multivariate curve resolution) to quantify the isotope ratio. The top models were then modified and corrected to apply the models to aerosol samples with varying isotope ratios. This novel calibration strategy offers an 82% reduction in volume of the calibration samples needed and is a more viable pathway for calibrating deployable LIBS systems. Lastly, this calibration model was compared with an all-aerosol trained model for monitoring hydrogen isotopes during a real-time test where the protium/deuterium ratio, along with representative salt species (i.e., lithium, sodium, and potassium) were adjusted dynamically. Results of this test validated the predictive capabilities of the transferred model and highlighted the capabilities of LIBS for real-time monitoring of MSR effluent streams.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2021

Multiphysics Coupling Methods for Molten Salt Reactor Modeling and Simulation in VERA

New multiphysics coupling capabilities for molten salt reactor (MSR) analysis have been developed in the Virtual Environment for Reactor Applications (VERA). This development consisted of two main efforts. First, a generic species transport module was added in the CTF code, which is the thermal-hydraulics (TH) code for VERA. This module uses the velocity fields for which CTF solves during the TH calculation to transport species through the core and around the primary loop. Additionally, a gas sparging model has been added to CTF to model the movement of certain species, namely, fission products such as xenon gas, to transport between the molten salt and gas bubbles present in the salt. The second effort in this development was coupling this capability to VERA’s neutron transport code MPACT. This effort focused on coupling the detailed TH transport models in CTF to MPACT to account for feedback effects in the neutron transport calculations. Finally, the thermochemistry code Thermochimica has also been coupled to VERA. Thermochimica performs pointwise calculations for chemical potential and Gibbs free energy and determines what phases are produced by the temperature, pressure, and elemental concentrations at different locations in the primary loop. These capabilities are demonstrated using a model of the Molten Salt Reactor Experiment (MSRE). Furthermore, this reactor operated at Oak Ridge National Laboratory in the 1960s, providing sources of experimental data that were used to develop the model. Various combinations of species were modeled using VERA’s new multiphysics coupling capabilities. Species distributions and reactivity effects behaved as expected for the MSRE model, demonstrating that the coupling is behaving correctly and causing appropriate feedback. The results of these calculations show the potential for VERA to be used for a wide variety of MSR analyses.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2025

Fully Bayesian Analysis With Model Inadequacy Correction For Nuclear Graphite Property Models With Hierarchical Variance Structure

Nuclear-grade graphites are extensively utilized in the core designs of various advanced nuclear reactors. Within the reactor environment, graphite is subjected to prolonged exposure to extreme conditions, including high temperatures, radiation, and potentially molten salt and oxygen. Such exposure can induce several degradation mechanisms in graphite, such as nonuniform volumetric strains caused by irradiation and thermal expansion, leading to stresses that may compromise the performance of graphite components. Assessing component integrity, forecasting component performance over the reactor's lifespan, and developing design standards necessitate robust tools for predicting fracture initiation and propagation in graphite structural components within nuclear reactors. This code enables the Bayesian calibration of properties for nuclear-grade graphites. Using a hierarchical Bayesian approach, multiple experimental data sources are combined to develop Gaussian process models for the properties. Using the Kennedy O'Hagan framework, the uncertainties due inadequacies in the model and the inherent spread in the experimental data are quantified.

Dhulipala, Som Lakshmi NarasimhaLakshmi Narasimha ↗
DOE OSTI2026

Activation of methane by U + studied by guided ion beam tandem mass spectrometry and quantum chemistry

Reaction pathways of all products formed in the U + + CH 4 (CD 4 ) reaction were explored as a function of kinetic energy using guided ion beam tandem mass spectrometry and quantum chemical calculations. UH + , UC + , UCH + , UCH 2 + , and UCH 3 + (and their perdeuterated analogues) are formed in endothermic reactions. In both systems, the UCH 2 + (UCD 2 + ) dehydrogenated product was the dominant product in the low-energy region, whereas the UH + (UD + ) hydride product became predominant at high energies. The kinetic energy behavior of the various products is consistent with a common intermediate of H–U + –CH 3 (D–U + –CD 3 ). Here, the kinetic energy dependence of all product cross sections was modeled to obtain experimental bond dissociation energies at 0 K (in eV): D 0 (U + –H) = 2.42 ± 0.10, D 0 (U + –C) = 3.95 ± 0.12, D 0 (U + –CH) = 4.91 ± 0.09, D 0 (U + –CH 2 ) = 4.11 ± 0.04, and D 0 (U + –CH 3 ) = 2.41 ± 0.09. Quantum chemical calculations using the UCCSD(T) and UB3LYP approaches with the cc-pwCVXZ-PP basis set with MDF-60 pseudopotential for U + and the aug-cc-pCVXZ and aug-cc-pVXZ (X = T, Q) basis set for carbon and hydrogen, respectively, validate the experimental bond dissociation energies and outline the potential energy surface for all reactions observed. In addition, spin–orbit corrections of the bond energies for all products were calculated at a CASSCF-CASPT2-RASSI level.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Implementation of a Drift Flux Model into SAM with Development of a Verification and Validation Test Suite for Modeling of Noncondensable Gas Mixtures

The advanced thermal-hydraulic system code, System Analysis Module (SAM), was originally developed for the modeling of single-phase flow in advanced reactors. It has since been expanded to include a four-equation drift flux model for the modeling of two-phase flows containing a noncondensable gas. The model was expanded to support the modeling of molten salt reactor (MSR) designs in which the fuel is directly dissolved in the circulating coolant. These designs have shown that circulating gas bubbles can play an important role in the management of fission products and the operational behavior of the reactor. A drift flux model was implemented to more accurately capture the localized behavior of the void in the core and its impact on the mass transfer of fission products. A thorough assessment of the new model was performed by developing a verification and validation test suite. Verification problems were designed to test all major terms in the new governing equations. The new model converged to the correct solution at the expected order of accuracy for all verification cases. The validation cases included a wide range of flow and void conditions in different pipe geometries. Although higher void experiments show a slight underprediction of void by the drift flux model, experiments that aim to reproduce Molten Salt Reactor Experiment (MSRE) experimental conditions show good agreement with the model. The gas transport model was activated for a SAM model of the MSRE to demonstrate that it can be used in a more complex model. Finally, this gas transport model will be used along with an interfacial area transport equation being implemented in SAM for the prediction of mass transport behavior in MSR conditions.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2023

Accurate Calculation of Solvation Properties of Lithium Ions in Nonaqueous Solutions

Here, we perform all-atom molecular dynamics simulations of lithium triflate in 1,2-dimethoxyethane using six different literature force fields. This system is representative of many experimental studies of lithium salts in solvents and polymers. We show that multiple historically common force fields for lithium ions give qualitatively incorrect results when compared with those from experiments and quantum chemistry calculations. We illustrate the importance of correctly selecting force field parameters and give recommendations on the force field choice for lithium electrolyte applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

A Numerical Study of Hypoxia in Chesapeake Bay Using an Unstructured Grid Model: Validation and Sensitivity to Bathymetry Representation

A three-dimensional unstructured-grid hydrodynamic and water quality model (Semi-implicit Cross-scale Hydroscience Intergrated System Model-Integrated Compartment Model) is applied successfully for Chesapeake Bay. The model is validated with observations of salinity, chlorophyll-a, dissolved oxygen, nutrients, and phytoplankton productions from the year 1991 to 1995 for the mainstem and some major tributaries, based on multiple model skill scores. Model experiments are conducted to test the importance of having (1) an accurate representation of bathymetry to correctly predict hypoxia and other processes and (2) a high-resolution model grid for tributaries to correctly simulate water quality variables. Further, comparison with the model experiment results with bathymetry smoothing indicates that bathymetry smoothing, as commonly used for many systems, changes the stratification and lateral circulation pattern, resulting in more salt intrusion into shallow water regions, and an increase in the freshwater age. Consequently, a model with bathymetry smoothing can lead to an unrealistic prediction of the distribution of hypoxia and phytoplankton production. Local grid refinement shows significant improvement of model simulations on local stratification and water quality variables. Overall, the use of high-resolution unstructured grid model leads to a faithful representation of the complex geometry, and thus a seamless cross-scale capability for simulating water quality processes in the Bay including tributaries and tidal creeks.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Interplay between electron localization, magnetic order, and Jahn-Teller distortion dictates LiMnO2 phase stability

The development of manganese (Mn)-rich cathodes for Li-ion batteries promises to alleviate potential supply chain bottlenecks in battery manufacturing. Fundamental challenges in Mn-rich cathodes arise from phenomena such as structural changes due to cooperative Jahn-Teller (JT) distortions of in octahedral environments, Mn migration, and phase transformations to spinel-like order, all of which affect the electrochemical performance. These physically complex phenomena motivate an re-examination of the Li-Mn-O rock-salt space, with a focus on the thermodynamics of the prototypical, polymorphs. It is found that the generalized gradient approximation (GGA-PBEsol) and meta-GGA ( ) density functionals with empirically fitted on-site Hubbard corrections yield spurious stable phases for , such as predicting a phase with -like order ( ) to be the ground state instead of the orthorhombic (Pmmn) phase, which is the experimentally known ground state. Accounting for antiferromagnetic order in each structure is shown to have a substantial effect on the total energies and resulting phase stability. By using hybrid-GGA (HSE06) and GGA with self-consistent Hubbard parameters (on-site and inter-site ) calculated from linear response theory, the experimentally observed phase stability trends are recovered. The calculated on-site between Mn- states in the experimentally observed orthorhombic, layered, and spinel phases are significantly smaller than in and disordered layered structures, by within GGA. The smaller values of are shown to be correlated with a collinear ordering of JT distortions, in which all orbitals are oriented in the same direction. This cooperative JT effect can lead to greater electron delocalization from Mn along the states due to increased Mn-O covalency, which contributes to the greater electronic stability compared to the phases with noncollinear JT arrangements. The structures with collinear ordering of JT distortions also generate greater vibrational entropy, which helps stabilize these phases at high temperature. These phases are shown to be strongly insulating with large calculated band gaps , which are computed using HSE06 and .

Kam, Ronald L↗
NASA NTRS2001

GCM Simulations of the Aerosol Indirect Effect: Sensitivity to Cloud Parameterization and Aerosol Burden

We describe the coupling of the Goddard Institute for Space Studies (GISS) general circulation model (GCM) to an online sulfur chemistry model and source models for organic matter and sea-salt that is used to estimate the aerosol indirect effect. The cloud droplet number concentration is diagnosed empirically from field experiment datasets over land and ocean that observe droplet number and all three aerosol types simultaneously; corrections are made for implied variations in cloud turbulence levels. The resulting cloud droplet number is used to calculate variations in droplet effective radius, which in turn allows us to predict aerosol effects on cloud optical thickness and microphysical process rates. We calculate the aerosol indirect effect by differencing the top-of-the-atmosphere net cloud radiative forcing for simulations with present-day vs. pre-industrial emissions. Both the first (radiative) and second (microphysical) indirect effects are explored. We test the sensitivity of our results to cloud parameterization assumptions that control the vertical distribution of cloud occurrence, the autoconversion rate, and the aerosol scavenging rate, each of which feeds back significantly on the model aerosol burden. The global mean aerosol indirect effect for all three aerosol types ranges from -1.55 to -4.36 W/sq m in our simulations. The results are quite sensitive to the pre-industrial background aerosol burden, with low pre-industrial burdens giving strong indirect effects, and to a lesser extent to the anthropogenic aerosol burden, with large burdens giving somewhat larger indirect effects. Because of this dependence on the background aerosol, model diagnostics such as albedo-particle size correlations and column cloud susceptibility, for which satellite validation products are available, are not good predictors of the resulting indirect effect.

Menon, Surabi↗
NASA NTRS2001

GCM Simulations of the Aerosol Indirect Effect: Sensitivity to Cloud Parameterization and Aerosol Burden

We describe the coupling of the Goddard Institute for Space Studies (GISS) general circulation model (GCM) to an online sulfur chemistry model and source models for organic matter and sea-salt that is used to estimate the aerosol indirect effect. The cloud droplet number concentration is diagnosed empirically from field experiment datasets over land and ocean that observe droplet number and all three aerosol types simultaneously; corrections are made for implied variations in cloud turbulence levels. The resulting cloud droplet number is used to calculate variations in droplet effective radius, which in turn allows us to predict aerosol effects on cloud optical thickness and microphysical process rates. We calculate the aerosol indirect effect by differencing the top-of-the-atmosphere net cloud radiative forcing for simulations with present-day vs. pre-industrial emissions. Both the first (radiative) and second (microphysical) indirect effects are explored. We test the sensitivity of our results to cloud parameterization assumptions that control the vertical distribution of cloud occurrence, the autoconversion rate, and the aerosol scavenging rate, each of which feeds back significantly on the model aerosol burden. The global mean aerosol indirect effect for all three aerosol types ranges from -1.55 to -4.36 W m(exp -2) in our simulations. The results are quite sensitive to the pre-industrial background aerosol burden, with low pre-industrial burdens giving strong indirect effects, and to a lesser extent to the anthropogenic aerosol burden, with large burdens giving somewhat larger indirect effects. Because of this dependence on the background aerosol, model diagnostics such as albedo-particle size correlations and column cloud susceptibility, for which satellite validation products are available, are not good predictors of the resulting indirect effect.

Menon, Surabi↗
NASA NTRS1973

Remote measurement of salinity in an estuarine environment

The surface salinity of the estuary waters of the Mississippi delta and Mississippi sound was measured using an L-band radiometer at 21 cm wavelength mounted in a P3A Earth Resources Aircraft. The method used for correcting the effects of the atmosphere, cosmic noise, sea surface roughness, and constant radiometer errors is described. The dielectric constant of sea water was taken to be that of NaCl. An accuracy of 3 to 5 parts salt per thousand parts water was obtained for a 5 to 35 part salt per thousand parts water range. Theoretical accuracy is computed to be one part salt per thousand parts water.

Thomann, G. C.↗
NASA NTRS2011

Coupled Aerosol-Chemistry-Climate Twentieth-Century Transient Model Investigation: Trends in Short-Lived Species and Climate Responses

The authors simulate transient twentieth-century climate in the Goddard Institute for Space Studies (GISS) GCM, with aerosol and ozone chemistry fully coupled to one another and to climate including a full dynamic ocean. Aerosols include sulfate, black carbon (BC), organic carbon, nitrate, sea salt, and dust. Direct and BC snow-albedo radiative effects are included. Model BC and sulfur trends agree fairly well with records from Greenland and European ice cores and with sulfur deposition in North America; however, the model underestimates the sulfur decline at the end of the century in Greenland. Global BC effects peak early in the century (1940s); afterward the BC effects decrease at high latitudes of the Northern Hemisphere but continue to increase at lower latitudes. The largest increase in aerosol optical depth occurs in the middle of the century (1940s-80s) when sulfate forcing peaks and causes global dimming. After this, aerosols decrease in eastern North America and northern Eurasia leading to regional positive forcing changes and brightening. These surface forcing changes have the correct trend but are too weak. Over the century, the net aerosol direct effect is -0.41 Watts per square meter, the BC-albedo effect is -0.02 Watts per square meter, and the net ozone forcing is +0.24 Watts per square meter. The model polar stratospheric ozone depletion develops, beginning in the 1970s. Concurrently, the sea salt load and negative radiative flux increase over the oceans around Antarctica. Net warming over the century is modeled fairly well; however, the model fails to capture the dynamics of the observedmidcentury cooling followed by the late century warming.Over the century, 20% of Arctic warming and snow ice cover loss is attributed to the BC albedo effect. However, the decrease in this effect at the end of the century contributes to Arctic cooling. To test the climate responses to sulfate and BC pollution, two experiments were branched from 1970 that removed all pollution sulfate or BC. Averaged over 1970-2000, the respective radiative forcings relative to the full experiment were +0.3 and -0.3 Watts per square meter; the average surface air temperature changes were +0.2 degrees and -0.03 C. The small impact of BC reduction on surface temperature resulted from reduced stability and loss of low-level clouds.

Koch, Dorothy↗
NASA NTRS2005

Hydrogen Bonding and Vibrational Spectroscopy: A Theoretical Study

Effects of hydrogen bonding on vibrational spectra are studied for several hydrogen-bonded complexes, in which hydrogen bonding ranges from weak (<5 kcal/mol) to very strong (>25 kcal/mol). The systems studied include complexes of inorganic acids and salts with water and ammonia, as well as complexes of several organic molecules (nitriles and amino acids) with water. Since anharmonic effects are very strong in hydrogen-bonded systems, anharmonic vibrational frequencies and infrared intensities are computed using the correlation-corrected vibrational self-consistent field (CC-VSCF) method with ab initio potential surfaces at the MP2 and CCSD(T) levels. The most common spectral effects induced by hydrogen bonding are red shifts of stretching vibrational frequencies ranging from approx.200/cm to over 2000/cm and significant increases of infrared intensities for those bonds that participate in hydrogen bonding. However, some systems (e.g. nitrile-water complexes) exhibit shifts in the opposite direction (to the blue) upon formation of hydrogen bonds.

Chaban, Galina M.↗