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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 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2013

Comparison Between Simulated And Experimental Au-ion Profiles Implanted in nanocrystalline ceria

Radiation response of nanocrystalline ceria films deposited on a silicon substrate was investigated under a 3-MeV Au-ion irradiation at 300 K. A uniform grain growth cross the ceria films is observed and effective densification of the ceria thin films occurs during irradiation. The Au ion profiling was measured by secondary ion mass spectrometry (SIMS) and compared to the Au ion distribution predicted by the Stopping and Range of Ions in Solids (SRIM) code. It is observed that the Au-ion penetration depth is underestimated in comparison with the SIMS measurements. An overestimation of the electronic stopping power for heavy incident ions in the SRIM program may account for the discrepancies between the calculations and the SIMS experimental results. This work presents an approach to compensate the overestimation of the electronic stopping powers in the SRIM program by adjusting the nanocrystalline ceria target density to better predict the ion implantation profile.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2015

Probing the mechanism of CO 2 capture in diamine-appended metal–organic frameworks using measured and simulated X-ray spectroscopy

Diamine-appended metal–organic frameworks display great promise for carbon capture applications, due to unusual step-shaped adsorption behavior that was recently attributed to a cooperative mechanism in which the adsorbed CO 2 molecules insert into the metal–nitrogen bonds to form ordered ammonium carbamate chains. We present a detailed study of this mechanism by in situ X-ray absorption spectroscopy and density functional theory calculations. Distinct spectral changes at the N and O K-edges are apparent upon CO 2 adsorption in both mmen-Mg 2 (dobpdc) and mmen-Mn 2 (dobpdc), and these are evaluated based upon computed spectra from three potential adsorption structures. The computations reveal that the observed spectral changes arise from specific electronic states that are signatures of a quasi-trigonal planar carbamate species that is hydrogen bonded to an ammonium cation. This eliminates two of the three structures studied, and confirms the insertion mechanism. Here, we note the particular sensitivity of X-ray absorption spectra to the insertion step of this mechanism, underpinning the strength of the technique for examining subtle chemical changes upon gas adsorption.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Monte Carlo Simulation of Electron Thermalization in Scintillator Materials: Implications for Scintillator Nonproportionality

The lack of reliable quantitative estimates of the length and time scales associated with hot electron thermalization after a gamma-ray induced energy cascade obscures the interplay of various microscopic processes controlling scintillator performance and hampers the search for improved detector materials. We apply a detailed microscopic kinetic Monte Carlo model of the creation and subsequent thermalization of hot electrons produced by gamma irradiation of six important scintillating crystals to determine the spatial extent of the cloud of excitations produced by gamma rays and the time required for the cloud to thermalize with the host lattice. The main ingredients of the model are ensembles of microscopic track structures produced upon gamma excitation (including the energy distribution of the excited carriers), numerical estimates of electron-phonon scattering rates, and a calculated particle dispersion to relate the speed and energy of excited carriers. All these ingredients are based on first-principles density functional theory calculations of the electronic and phonon band structures of the materials. Details of the Monte Carlo model are presented along with results for thermalization time and distance distributions. These results are discussed in light of previous work. It is found that among the studied materials, calculated thermalization distances are positively correlated with measured nonproportionality. In the important class of halide scintillators, the particle dispersion is found to be more influential than the largest phonon energy in determining the thermalization distance.

Phonons, radiation detection, scintillators, thema↗
DOE OSTI2014

Combined molecular dynamics-spin dynamics simulations of bcc iron

Using a classical model that treats translational and spin degrees of freedom on an equal footing, we study phonon-magnon interactions in BCC iron with combined molecular and spin dynamics methods. The atomic interactions are modeled via an empirical many-body potential while spin dependent interactions are established through a Hamiltonian of the Heisenberg form with a distance dependent magnetic exchange interaction obtained from first principles electronic structure calculations. The temporal evolution of translational and spin degrees of freedom was determined by numerically solving the coupled equations of motion, using an algorithm based on the second order Suzuki-Trotter decomposition of the exponential operators. By calculating Fourier transforms of space- and time-displaced correlation functions, we demonstrate that the the presence of lattice vibrations leads to noticeable softening and damping of spin wave modes. As a result of the interplay between lattice and spin subsystems, we also observe additional longitudinal spin wave excitations, with frequencies which coincide with that of the longitudinal lattice vibrations.

Perera, Meewanage Dilina↗
DOE OSTI2015

Improving Representation of Convective Transport for Scale-Aware Parameterization – Part I: Convection and Cloud Properties Simulated with Spectral Bin and Bulk Microphysics

The ultimate goal of this study is to improve representation of convective transport by cumulus parameterization for meso-scale and climate models. As Part I of the study, we perform extensive evaluations of cloud-resolving simulations of a squall line and mesoscale convective complexes in mid-latitude continent and tropical regions using the Weather Research and Forecasting (WRF) model with spectral-bin microphysics (SBM) and with two double-moment bulk microphysics schemes: a modified Morrison (MOR) and Milbrandt and Yau (MY2). Compared to observations, in general, SBM gives better simulations of precipitation, vertical velocity of convective cores, and the vertically decreasing trend of radar reflectivity than MOR and MY2, and therefore will be used for analysis of scale-dependence of eddy transport in Part II. The common features of the simulations for all convective systems are (1) the model tends to overestimate convection intensity in the middle and upper troposphere, but SBM can alleviate much of the overestimation and reproduce the observed convection intensity well; (2) the model greatly overestimates radar reflectivity in convective cores (SBM predicts smaller radar reflectivity but does not remove the large overestimation); and (3) the model performs better for mid-latitude convective systems than tropical system. The modeled mass fluxes of the mid latitude systems are not sensitive to microphysics schemes, but are very sensitive for the tropical case indicating strong microphysics modification to convection. Cloud microphysical measurements of rain, snow and graupel in convective cores will be critically important to further elucidate issues within cloud microphysics schemes.

Fan, Jiwen↗
DOE OSTI2015

Improving representation of convective transport for scale‐aware parameterization: 2. Analysis of cloud‐resolving model simulations

Abstract Following Part I, in which 3‐D cloud‐resolving model (CRM) simulations of a squall line and mesoscale convective complex in the midlatitude continental and the tropical regions are conducted and evaluated, we examine the scale dependence of eddy transport of water vapor, evaluate different eddy transport formulations, and improve the representation of convective transport across all scales by proposing a new formulation that more accurately represents the CRM‐calculated eddy flux. CRM results show that there are strong grid‐spacing dependencies of updraft and downdraft fractions regardless of altitudes, cloud life stage, and geographical location. As for the eddy transport of water vapor, updraft eddy flux is a major contributor to total eddy flux in the lower and middle troposphere. However, downdraft eddy transport can be as large as updraft eddy transport in the lower atmosphere especially at the mature stage of midlatitude continental convection. We show that the single‐updraft approach significantly underestimates updraft eddy transport of water vapor because it fails to account for the large internal variability of updrafts, while a single downdraft represents the downdraft eddy transport of water vapor well. We find that using as few as three updrafts can account for the internal variability of updrafts well. Based on the evaluation with the CRM simulated data, we recommend a simplified eddy transport formulation that considers three updrafts and one downdraft. Such formulation is similar to the conventional one but much more accurately represents CRM‐simulated eddy flux across all grid scales.

Liu, Yi‐Chin↗
DOE OSTI2017

Exploring a Variable-Resolution Approach for Simulating Regional Climate in the Rocky Mountain Region Using the VR-CESM: VR-CESM Simulation in the Rocky Mountains

The reliability of climate simulations and projections, particularly in the regions with complex terrains, is greatly limited by the model resolution. Here, we evaluate the variable-resolution Community Earth System Model (VR-CESM) with a high-resolution (0.125°) refinement over the Rocky Mountain region. The VR-CESM results are compared with observations, as well as CESM simulation at a quasi-uniform 1° resolution (UNIF) and Canadian Regional Climate Model version 5 (CRCM5) simulation at a 0.11° resolution. We find that VR-CESM is effective at capturing the observed spatial patterns of temperature, precipitation, and snowpack in the Rocky Mountains with the performance comparable to CRCM5, while UNIF is unable to do so. VR-CESM and CRCM5 simulate better the seasonal variations of precipitation than UNIF, although VR-CESM still overestimates winter precipitation whereas CRCM5 and UNIF underestimate it. All simulations distribute more winter precipitation along the windward (west) flanks of mountain ridges with the greatest overestimation in VR-CESM. VR-CESM simulates much greater snow water equivalent peaks than CRCM5 and UNIF, although the peaks are still 10–40% less than observations. Moreover, the frequency of heavy precipitation events (daily precipitation ≥ 25 mm) in VR-CESM and CRCM5 is comparable to observations, whereas the same events in UNIF are an order of magnitude less frequent. In addition, VR-CESM captures the observed occurrence frequency and seasonal variation of rain-on-snow days and performs better than UNIF and CRCM5. Lastly, these results demonstrate the VR-CESM's capability in regional climate modeling over the mountainous regions and its promising applications for climate change studies.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2017

Microstructure selection in thin-sample directional solidification of an Al-Cu alloy: In situ X-ray imaging and phase-field simulations

We study microstructure selection during directional solidification of a thin metallic sample. We combine in situ X-ray radiography of a dilute Al-Cu alloy solidification experiments with three-dimensional phase-field simulations. We explore a range of temperature gradient G and growth velocity V and build a microstructure selection map for this alloy. We investigate the selection of the primary dendritic spacing Lambda and tip radius rho. While rho shows a good agreement between experimental measurements and dendrite growth theory, with rho similar to V-1/2, Lambda is observed to increase with V (partial derivative Lambda/partial derivative V > 0), in apparent disagreement with classical scaling laws for primary dendritic spacing, which predict that partial derivative Lambda/partial derivative V <0. We show through simulations that this trend inversion for Lambda(V) is due to liquid convection in our experiments, despite the thin sample configuration. We use a classical diffusion boundary-layer approximation to semi-quantitatively incorporate the effect of liquid convection into phase-field simulations. This approximation is implemented by assuming complete solute mixing outside a purely diffusive zone of constant thickness that surrounds the solid-liquid interface. This simple method enables us to quantitatively match experimental measurements of the planar morphological instability threshold and primary spacings over an order of magnitude in V. We explain the observed inversion of partial derivative Lambda/partial derivative V by a combination of slow transient dynamics of microstructural homogenization and the influence of the sample thickness.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Simulations of ecosystem hydrological processes using a unified multi-scale model

This paper presents a unified multi-scale model (UMSM) that we developed to simulate hydrological processes in an ecosystem containing both surface water and groundwater. The UMSM approach modifies the Navier–Stokes equation by adding a Darcy force term to formulate a single set of equations to describe fluid momentum and uses a generalized equation to describe fluid mass balance. The advantage of the approach is that the single set of the equations can describe hydrological processes in both surface water and groundwater where different models are traditionally required to simulate fluid flow. This feature of the UMSM significantly facilitates modelling of hydrological processes in ecosystems, especially at locations where soil/sediment may be frequently inundated and drained in response to precipitation, regional hydrological and climate changes. In this paper, the UMSM was benchmarked using WASH123D, a model commonly used for simulating coupled surface water and groundwater flow. Disney Wilderness Preserve (DWP) site at the Kissimmee, Florida, where active field monitoring and measurements are ongoing to understand hydrological and biogeochemical processes, was then used as an example to illustrate the UMSM modelling approach. The simulations results demonstrated that the DWP site is subject to the frequent changes in soil saturation, the geometry and volume of surface water bodies, and groundwater and surface water exchange. All the hydrological phenomena in surface water and groundwater components including inundation and draining, river bank flow, groundwater table change, soil saturation, hydrological interactions between groundwater and surface water, and the migration of surface water and groundwater interfaces can be simultaneously simulated using the UMSM. Overall, the UMSM offers a cross-scale approach that is particularly suitable to simulate coupled surface and ground water flow in ecosystems with strong surface water and groundwater interactions.

Environmental Molecular Sciences Laboratory↗