On the Importance of Configuration Search to the Predictivity of Lanthanide Selectivity
Not Available
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Engineering topics
Yang, Ping
Publications and source records attributed to Yang, Ping.
Advancing Rare-Earth (4 f ) and Actinide (5 f ) Separation through Machine Learning and Automated High-Throughput Experiments
Not Available
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Light Transfers Through a Koch Shape Cloud
Abstract Modeling radiative transfer in a 3D cloudy atmosphere is critical to climate projections. A recently developed fast 3D radiation parameterization scheme gains some success in quantifying horizontal radiative transfer through cloud sides using cloud area fraction. Based on 3D Monte Carlo simulations of radiative transfer through an idealized single‐layer cloud with Koch‐shaped fractal geometry edges, here we show that radiative energy transport through cloud sides correlates more significantly with cloud area fraction than with cloud perimeter length. The results exemplify the importance of accounting for the horizontal radiative energy exchanges between cloud‐free and cloudy regions with cloud area fraction. Results from additional sensitivity simulations show that increased cloud vertical extent often enhances cloud‐side sunlight leak more significantly than cloud‐side sunlight interception. At low sun elevations, cloud‐side sunlight interception is enhanced more than cloud‐side sunlight leak does with the increase of cloud mass.
58 GEOSCIENCES↗
Efficient Parameterization of Density Functional Tight-Binding for 5 f -Elements: A Th–O Case Study
Density functional tight binding (DFTB) models for f-element species are challenging to parametrize owing to the large number of adjustable parameters. The explicit optimization of the terms entering the semiempirical DFTB Hamiltonian related to f orbitals is crucial to generating a reliable parametrization for f-block elements, because they play import roles in bonding interactions. However, since the number of parameters grows quadratically with the number of orbitals, the computational cost for parameter optimization is much more expensive for the f-elements than for the main group elements. In this work we present a set of efficient approaches for mitigating the hurdle imposed by the large size of the parameter space. A novel group-by-orbital correction functions for two-center bond integrals was developed. With this approach the number of parameters is reduced, and it grows linearly with the number of elements, maintaining the accuracy and the number of parameters, in the case of f elements, by more than 40%. The parameter optimization step was accelerated by means of the mini-batch BFGS method. This method allows parameter optimizations with much larger training sets than other single batch methods. A stochastic optimizer was employed that helped overcome shallow local minima in the objective function. The proposed algorithm was used to parametrize the DFTB Hamiltonian for the Th–O system, which was subsequently applied to the study of ThO 2 nanoparticles. The training set consisted of 6322 unique structures, which is barely feasible with conventional optimization methods. The optimized parameter set, LANL-ThO, displays good agreement with DFT-calculated properties such as energies, forces, and structures for both clusters and bulk ThO 2 . Benefiting from the fewer number of parameters and lower computational costs for objective function evaluations, this new approach shows its potential applications in DFTB parametrization for elements with high angular momentum, which present a challenge to conventional methods.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Net Radiative Effects of Dust in the Tropical North Atlantic Based on Integrated Satellite Observations and in Situ Measurements
In this study, we integrate recent in situ measurements with satellite retrievals of dust physical and radiative properties to quantify dust direct radiative effects on shortwave (SW) and longwave (LW) radiation (denoted as DRESW and DRELW, respectively) in the tropical North Atlantic during the summer months from 2007 to 2010. Through linear regression of the CERES-measured top-of atmosphere (TOA) flux versus satellite aerosol optical depth (AOD) retrievals, we estimate the instantaneous DRESW efficiency at the TOA to be -49+/-7.1 W/sq.m AOD(exp -1) and -36+/-4:8W/sq.m AOD(exp -1) based on AOD from MODIS and CALIOP, respectively. We then perform various sensitivity studies based on recent measurements of dust particle size distribution (PSD), refractive index, and particle shape distribution to determine how the dust microphysical and optical properties affect DRE estimates and its agreement with the above-mentioned satellite-derived DREs. Our analysis shows that a good agreement with the observation-based estimates of instantaneous DRESW and DRELW can be achieved through a combination of recently observed PSD with substantial presence of coarse particles, a less absorptive SW refractive index, and spheroid shapes. Based on this optimal combination of dust physical properties we further estimate the diurnal mean dust DRE(sub SW) in the region of -10W/sq.m at TOA and -26W/sq.m at the surface, respectively, of which ~30% is canceled out by the positive DRE(sub LW). This yields a net DRE of about -6:9 and -18.3 W/sq.m at TOA and the surface, respectively. Our study suggests that the LW flux contains useful information on dust particle size, which could be used together with SW observations to achieve a more holistic understanding of the dust radiative effect.
Song, Qianqian↗
Far-Field Lorenz-Mie Scattering in an Absorbing Host Medium: Theoretical Formalism and FORTRAN Program
In this paper we make practical use of the recently developed first-principles approach to electromagnetic scattering by particles immersed in an unbounded absorbing host medium. Specifically, we introduce an actual computational tool for the calculation of pertinent far-field optical observables in the context of the classical Lorenzâ€"Mie theory. The paper summarizes the relevant theoretical formalism, explains various aspects of the corresponding numerical algorithm, specifies the input and output parameters of a FORTRAN program available at https://www.giss.nasa.gov/staff/mmishchenko/Lorenz-Mie.html, and tabulates benchmark results useful for testing purposes. This public-domain FORTRAN program enables one to solve the following two important problems: (i) simulate theoretically the reading of a remote well-collimated radiometer measuring electromagnetic scattering by an individual spherical particle or a small random group of spherical particles; and (ii) compute the single-scattering parameters that enter the vector radiative transfer equation derived directly from the Maxwell equations.
Far-field electromagnetic scattering; Absorbing ho↗
Extinction by a Homogeneous Spherical Particle in an Absorbing Medium
We use a recent computer implementation of the first principles theory of electromagnetic scattering to compute far-field extinction by a spherical particle embedded in an absorbing unbounded host. Our results show that the suppressing effect of increasing absorption inside the host medium on the ripple structure of the extinction efficiency factor as a function of the size parameter is similar to the well-known effect of increasing absorption inside a particle embedded in a nonabsorbing host. However, the accompanying effects on the interference structure of the extinction efficiency curves are diametrically opposite. As a result, sufficiently large absorption inside the host medium can cause negative particulate extinction. We offer a simple physical explanation of the phenomenon of negative extinction consistent with the interpretation of the interference structure as being the result of interference of the field transmitted by the particle and the diffracted field due to an incomplete wave front resulting from the blockage of the incident plane wave by the particle's geometrical projection.
Scattering↗
Development of a Fast and Accurate PCRTM Radiative Transfer Model in the Solar Spectral Region
A fast and accurate principal component-based radiative transfer model in the solar spectral region (PCRTMSOLAR) has been developed. The algorithm is capable of simulating reflected solar spectra in both clear sky and cloudy atmospheric conditions. Multiple scattering of the solar beam by the multilayer clouds and aerosols are calculated using a discrete ordinate radiative transfer scheme. The PCRTM-SOLAR model can be trained to simulate top-of-atmosphere radiance or reflectance spectra with spectral resolution ranging from 1 cm(exp −1) resolution to a few nanometers. Broadband radiances or reflectance can also be calculated if desired. The current version of the PCRTM-SOLAR covers a spectral range from 300 to 2500 nm. The model is valid for solar zenith angles ranging from 0 to 80 deg, the instrument view zenith angles ranging from 0 to 70 deg, and the relative azimuthal angles ranging from 0 to 360 deg. Depending on the number of spectral channels, the speed of the current version of PCRTM-SOLAR is a few hundred to over one thousand times faster than the medium speed correlated-k option MODTRAN5. The absolute RMS error in channel radiance is smaller than 10(exp −3) mW∕cm)exp 2)∕sr∕cm(exp −1) and the relative error is typically less than 0.2%.
Liu, Xu↗
Degree of Ice Particle Surface Roughness Inferred from Polarimetric Observations
The degree of surface roughness of ice particles within thick, cold ice clouds is inferred from multidirectional, multi-spectral satellite polarimetric observations over oceans, assuming a column-aggregate particle habit. An improved roughness inference scheme is employed that provides a more noise-resilient roughness estimate than the conventional best-fit approach. The improvements include the introduction of a quantitative roughness parameter based on empirical orthogonal function analysis and proper treatment of polarization due to atmospheric scattering above clouds. A global 1-month data sample supports the use of a severely roughened ice habit to simulate the polarized reflectivity associated with ice clouds over ocean. The density distribution of the roughness parameter inferred from the global 1- month data sample and further analyses of a few case studies demonstrate the significant variability of ice cloud single-scattering properties. However, the present theoretical results do not agree with observations in the tropics. In the extra-tropics, the roughness parameter is inferred but 74% of the sample is out of the expected parameter range. Potential improvements are discussed to enhance the depiction of the natural variability on a global scale.
surface↗
Expansion of Tabulated Scattering Matrices in Generalized Spherical Functions
An efficient way to solve the vector radiative transfer equation for plane-parallel turbid media is to Fourier-decompose it in azimuth. This methodology is typically based on the analytical computation of the Fourier components of the phase matrix and is predicated on the knowledge of the coefficients appearing in the expansion of the normalized scattering matrix in generalized spherical functions. Quite often the expansion coefficients have to be determined from tabulated values of the scattering matrix obtained from measurements or calculated by solving the Maxwell equations. In such cases one needs an efficient and accurate computer procedure converting a tabulated scattering matrix into the corresponding set of expansion coefficients. This short communication summarizes the theoretical basis of this procedure and serves as the user guide to a simple public-domain FORTRAN program.
scattering matrix↗
Retrieval of Ice Cloud Properties Using an Optimal Estimation Algorithm and MODIS Infrared Observations: 2. Retrieval Evaluation
An infrared-based optimal estimation (OE-IR) algorithm for retrieving ice cloud properties is evaluated. Specifically, the implementation of the algorithm with MODerate resolution Imaging Spectroradiometer (MODIS) observations is assessed in comparison with the operational retrieval products from MODIS on the Aqua satellite (MYD06), Cloud-Aerosol Lidar with Orthogonal Polarization (CALIOP), and the Imaging Infrared Radiometer (IIR); the latter two instruments fly on the Cloud-Aerosol Lidar and Infrared Pathfinder Satellite Observation (CALIPSO) satellite in the Afternoon Constellation (A-Train) with Aqua. The results show that OE-IR cloud optical thickness (tau) and effective radius (r(sub eff)) retrievals perform best for ice clouds having 0.5 < tau< 7 and r(sub eff) < 50microns. For global ice clouds, the averaged retrieval uncertainties of tau and r(sub eff) are 19% and 33%, respectively. For optically thick ice clouds with tau larger than 10, however, the tau and r(sub eff) retrieval uncertainties can exceed 30% and 50%, respectively. For ice cloud top height (h), the averaged global uncertainty is 0.48km. Relatively large h uncertainty (e.g., > 1km) occurs for tau < 0.5. Analysis of 1month of the OE-IR retrievals shows large tau and r(sub eff) uncertainties in storm track regions and the southern oceans where convective clouds are frequently observed, as well as in high-latitude regions where temperature differences between the surface and cloud top are more ambiguous. Generally, comparisons between the OE-IR and the operational products show consistent tau and h retrievals. However, obvious differences between the OE-IR and the MODIS Collection 6 r(sub eff) are found.
cloud optics↗
Ice Cloud Backscatter Study and Comparison with CALIPSO and MODIS Satellite Data
An invariant imbedding T-matrix (II-TM) method is used to calculate the single-scattering properties of 8-column aggregate ice crystals. The II-TM based backscatter values are compared with those calculated by the improved geometric-optics method (IGOM) to refine the backscattering properties of the ice cloud radiative model used in the MODIS Collection 6 cloud optical property product. The integrated attenuated backscatter-to-cloud optical depth (IAB-ICOD) relation is derived from simulations using a CALIPSO (Cloud-Aerosol Lidar and Infrared Pathfinder Satellite) lidar simulator based on a Monte Carlo radiative transfer model. By comparing the simulation results and co-located CALIPSO and MODIS (Moderate Resolution Imaging Spectroradiometer) observations, the non-uniform zonal distribution of ice clouds over ocean is characterized in terms of a mixture of smooth and rough ice particles. The percentage of the smooth particles is approximately 6 percent and 9 percent for tropical and mid-latitude ice clouds, respectively.
MODIS↗
Training and Validation of the Fast PCRTM_Solar Model
In this work, we extended PCRTM to including the contribution from solar radiation, including the nonlocal thermal equilibrium (NLTE) effect.
Yang, Qiguang↗
Ultrafast High Accuracy PCRTM_SOLAR Model for Cloudy Atmosphere
An ultrafast high accuracy PCRTM_SOLAR model is developed based on PCA compression and principal component-based radiative transfer model (PCRTM). A fast algorithm for simulation of multi-scattering properties of cloud and/or aerosols is integrated into the fast infrared PCRTM. We completed radiance simulation and training for instruments, such as IASI, AIRS, CrIS, NASTI and SHIS, under diverse conditions. The new model is 5 orders faster than 52-stream DISORT with very high accuracy for cloudy sky radiative transfer simulation. It is suitable for hyperspectral remote data assimilation and cloudy sky retrievals.
Yang, Qiguang↗
A Fast Visible-Infrared Imaging Radiometer Suite Simulator for Cloudy Atmopheres
A fast instrument simulator is developed to simulate the observations made in cloudy atmospheres by the Visible Infrared Imaging Radiometer Suite (VIIRS). The correlated k-distribution (CKD) technique is used to compute the transmissivity of absorbing atmospheric gases. The bulk scattering properties of ice clouds used in this study are based on the ice model used for the MODIS Collection 6 ice cloud products. Two fast radiative transfer models based on pre-computed ice cloud look-up-tables are used for the VIIRS solar and infrared channels. The accuracy and efficiency of the fast simulator are quantify in comparison with a combination of the rigorous line-by-line (LBLRTM) and discrete ordinate radiative transfer (DISORT) models. Relative errors are less than 2 for simulated TOA reflectances for the solar channels and the brightness temperature differences for the infrared channels are less than 0.2 K. The simulator is over three orders of magnitude faster than the benchmark LBLRTM+DISORT model. Furthermore, the cloudy atmosphere reflectances and brightness temperatures from the fast VIIRS simulator compare favorably with those from VIIRS observations.
VIIRS Instrument Simulator↗
A Two-Habit Ice Cloud Optical Property Parameterization for GCM Application
We present a novel ice cloud optical property parameterization based on a two-habit ice cloud model that has been proved to be optimal for remote sensing applications. The two-habit ice model is developed with state-of-the-art numerical methods for light scattering property calculations involving individual columns and column aggregates with the habit fractions constrained by in-situ measurements from various field campaigns. Band-averaged bulk ice cloud optical properties including the single-scattering albedo, the mass extinction/absorption coefficients, and the asymmetry factor are parameterized as functions of the effective particle diameter for the spectral bands involved in the broadband radiative transfer models. Compared with other parameterization schemes, the two-habit scheme generally has lower asymmetry factor values (around 0.75 at the visible wavelengths). The two-habit parameterization scheme was widely tested with the broadband radiative transfer models (i.e. Rapid Radiative Transfer Model, GCM version) and global circulation models (GCMs, i.e. Community Atmosphere Model, version 5). Global ice cloud radiative effects at the top of the atmosphere are also analyzed from the GCM simulation using the two-habit parameterization scheme in comparison with CERES satellite observations.
Yi, Bingqi↗
Assessment of the Accuracy of the Conventional Ray-Tracing Technique: Implications in Remote Sensing and Radiative Transfer Involving Ice Clouds.
A fundamental problem in remote sensing and radiative transfer simulations involving ice clouds is the ability to compute accurate optical properties for individual ice particles. While relatively simple and intuitively appealing, the conventional geometric-optics method (CGOM) is used frequently for the solution of light scattering by ice crystals. Due to the approximations in the ray-tracing technique, the CGOM accuracy is not well quantified. The result is that the uncertainties are introduced that can impact many applications. Improvements in the Invariant Imbedding T-matrix method (II-TM) and the Improved Geometric-Optics Method (IGOM) provide a mechanism to assess the aforementioned uncertainties. The results computed by the II-TMþIGOM are considered as a benchmark because the IITM solves Maxwell's equations from first principles and is applicable to particle size parameters ranging into the domain at which the IGOM has reasonable accuracy. To assess the uncertainties with the CGOM in remote sensing and radiative transfer simulations, two independent optical property datasets of hexagonal columns are developed for sensitivity studies by using the CGOM and the II-TMþIGOM, respectively. Ice cloud bulk optical properties obtained from the two datasets are compared and subsequently applied to retrieve the optical thickness and effective diameter from Moderate Resolution Imaging Spectroradiometer (MODIS) measurements. Additionally, the bulk optical properties are tested in broadband radiative transfer (RT) simulations using the general circulation model (GCM) version of the Rapid Radiative Transfer Model (RRTMG) that is adopted in the National Center for Atmospheric Research (NCAR) Community Atmosphere Model (CAM, version 5.1). For MODIS retrievals, the mean bias of uncertainties of applying the CGOM in shortwave bands (0.86 and 2.13 micrometers) can be up to 5% in the optical thickness and as high as 20% in the effective diameter, depending on cloud optical thickness and effective diameter. In the MODIS infrared window bands centered at 8.5, 11, and 12 micrometers biases in the optical thickness and effective diameter are up to 12% and 10%, respectively. The CGOM-based simulation errors in ice cloud radiative forcing calculations are on the order of 10Wm(exp 2).
remote sensing↗
Influence of Ice Particle Surface Roughening on the Global Cloud Radiative Effect
Ice clouds influence the climate system by changing the radiation budget and large-scale circulation. Therefore, climate models need to have an accurate representation of ice clouds and their radiative effects. In this paper, new broadband parameterizations for ice cloud bulk scattering properties are developed for severely roughened ice particles. The parameterizations are based on a general habit mixture that includes nine habits (droxtals, hollow/solid columns, plates, solid/hollow bullet rosettes, aggregate of solid columns, and small/large aggregates of plates). The scattering properties for these individual habits incorporate recent advances in light-scattering computations. The influence of ice particle surface roughness on the ice cloud radiative effect is determined through simulations with the Fu-Liou and the GCM version of the Rapid Radiative Transfer Model (RRTMG) codes and the National Center for Atmospheric Research Community Atmosphere Model (CAM, version 5.1). The differences in shortwave (SW) and longwave (LW) radiative effect at both the top of the atmosphere and the surface are determined for smooth and severely roughened ice particles. While the influence of particle roughening on the single-scattering properties is negligible in the LW, the results indicate that ice crystal roughness can change the SW forcing locally by more than 10 W m(exp −2) over a range of effective diameters. The global-averaged SW cloud radiative effect due to ice particle surface roughness is estimated to be roughly 1-2 W m(exp −2). The CAM results indicate that ice particle roughening can result in a large regional SW radiative effect and a small but nonnegligible increase in the global LW cloud radiative effect.
clouds↗