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491 records · Page 28
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Guest-Host Interactions in Clathrate Hydrates: Benchmark MP2 and CCSD(T)/CBS Binding Energies of CH4, CO2 and H2S in (H2O)20 Cages

We present benchmark binding energies of naturally occurring gas molecules CH4, CO2, and H2S in the small cage, namely the pentagonal dodecahedron (512) (H2O)20, which is one of the constituent cages of the 3 major lattices (structures I, II and H) of clathrate hydrates. These weak interactions require higher levels of electron correlation and converge slowly with increasing basis set to the Complete Basis Set (CBS) limit, necessitating the use of large basis sets up to the augcc- pV5Z and subsequent correction for Basis Set Superposition Error (BSSE). For the host hollow (H2O)20 cages we have identified a most stable isomer with binding energy of -200.8 ± 2.1 kcal/mol at the CCSD(T)/CBS limit (-199.2 ± 0.5 kcal/mol at the MP2/CBS limit). Additionally, we report converged second order Moller-Plesset (MP2) CBS binding energies for the encapsulation of guests in the (H2O)20 cage of -4.3 ± 0.1 for CH4@(H2O)20, -6.6 ± 0.1 for CO2@(H2O)20 and -8.5 ± 0.1 kcal/mol for H2S@(H2O)20, respectively. For CH4@(H2O)20, exhibiting the weakest encapsulation affinity among the three, we report CCSD(T)/aug-cc-pVTZ binding energies and, based on them, a CCSD(T)/CBS estimate of -4.75 ± 0.1 kcal/mol. To the best of our knowledge, the CCSD(T)/aug-cc-pVTZ calculation for CH4@(H2O)20 is the largest one reported to date (168 valence electrons, 1978 basis functions and the correlation of 84 doubly occupied and 1873 virtual orbitals) and required a scalable implementation of the (T) module on 6144 nodes (350208 cores) of the “Cori” supercomputer at the National Energy Research Supercomputing Center (NERSC) for a total execution time of 195 minutes (for the (T) part). These efficient scalable implementations of highly correlated methods offer the capability to obtain long-lasting benchmarks of intermolecular interactions in complex systems. They also provide a path towards parametrizing classical potentials needed to study the dynamical and transport properties in these complex systems as well as assess the accuracy of lower scaling electronic structure methods such as Density Functional Theory (DFT) and MP2 including its spin-biased variants.

Heindel, Joseph↗
DOE OSTI2026

ZTF-SEDm Type Ia supernova sample for Twins Embedding spectrophotometric standardization

Aims. This paper has two aims: the first aim is to build a large homogeneous spectrophotometric sample of Type Ia supernovae (SNe Ia) from the second data release of the Zwicky Transient Facility (ZTF DR2). We used the spectrum sample from the low-resolution ( R ∼ 100) SEDmachine (SEDm) Integral Field Spectrograph (IFS) that gathered 3069 spectra. This is one of the largest samples of such collections that can attempt to reproduce the Twins Embedding (TE) spectrophotometric standardization method. This is our second objective. The method was developed based on high-quality spectra from 200 SNe Ia of the Nearby Supernova factory (SNfactory) and led to an exceptionally low value of 0.073 mag for the intrinsic scatter. Methods. As the SEDm is not designed as a spectrophotometric instrument, we first improved the flux-calibration accuracy of the SN Ia spectrum sample using the ZTF photometric data, which were calibrated at the percent level. We corrected the spectra for second-order polynomials, fitted by comparing the synthetic photometry in the ZTF g , r , i filters with the light-curve (LC) data. We then applied the three steps of the TE parameterization to a subset of 783 ZTF SN spectra near maximum light while comparing results from SNfactory and ZTF. We finally analyzed the standardization methods based on the TE parameters. Results. The precision of the phase-correction model, which is the first step of the TE, is estimated at 0.01 mag in g band based on ZTF data. Despite the challenge posed by the spectrum-extraction pipeline associated with the SEDm (flux calibration, leftover host signal, low signal-to-noise ratio, and low resolution), we applied a first standardization in color based on the second step of the TE, called read between the lines (RBTL), to the ZTF sample. We reached a Hubble residual scatter of 0.153 mag, all in normalized median absolute deviation, which is to be compared to the ∼0.11 mag obtained with the SNfactory data. The SALT color and stretch standardization reaches a scatter of 0.164 mag for the same ZTF SN Ia sample, and its host steps are ∼0.1 mag and zero for RBTL. When considering the scatter due to the redshift error and flux calibration error, we estimated a RBTL scatter of ∼0.129 mag for this ZTF sample as an upper limit because we identified an additional contribution from a systematic error in color. We tested the standardization based on the nonlinear TE parameters, and, as expected from the low spectrum quality, it did not improve the overall dispersion. Conclusions. We release 1897 flux calibrated spectra of 1607 SNe Ia with an estimated photometric accuracy of 0.07 mag. We further demonstrate that some amount of spectrophotometric SN Ia standardization can be done with limited-quality spectra. The RBTL standardization is more efficient than that of SALT with one parameter less, and the resulting host steps are consistent with zero. This makes it less prone to astrophysical bias. For future spectroscopic surveys, targeting the extraction pipeline for a thorough flux calibration and good signal-to-noise ratio would enable us to compute the full TE standardization, which would further reduce the scatter in the distance estimate.

Ganot, C↗
DOE OSTI2022

Implications of rootless geothermal models: Missing processes, parameter compensation, and imposter convection

Numerical models of geothermal systems commonly capture only the top of a reservoir. Deeper areas of the reservoir are simplified to a boundary at the base of the model domain. Commonly, the basal boundary is given either a heat source or a source of mass and enthalpy. Here we developed and present simple numerical experiments which demonstrate that these approaches do not produce the correct model behavior in comparison to a model that captures the entire convecting domain with a heat flux only. We describe a variety of incorrect types of model behavior that arise directly from the choice of boundary condition, independent of the specific parameterization of the model. Heat sources are sensitive to the thickness of the domain and parameters take unphysical values to compensate for the reduced height. The combined mass/heat boundary can produce temperatures that show similarities to circulating geothermal systems, but with incorrect fluid flow and a strong boundary layer focused at the base of the simulated clay cap. These errors likely cause parameters to adjust their values to compensate for the incorrect physics. We highlight these issues and show an example from a developed reservoir model. Initial calibrations to natural state temperature were unsuitable for history matching. The 3D model required parameter adjustments to achieve a more realistic production model. Appropriate mitigation measures should be considered to reduce parameter compensation and improve decision-support models.

15 GEOTHERMAL ENERGY↗
DOE OSTI2022

Effects of Chlorine Capture and a Proposed Density Law on the Reactivity of Plutonium Solution Systems

During fissionable material processing, all normal and credible abnormal conditions must remain safely subcritical. Nuclear Criticality Safety (NCS) uses a number of methods to determine subcriticality, one of which is the use of neutron transport codes such as MCNP6. In order to create models for use with MCNP6, both the geometry and materials in fissionable material processes must be known, or assumptions must be made and quantified for the impact to bias. One of the systems with a significant amount of bias due to material modeling assumptions is in the area of aqueous plutonium processing. These solutions are typically plutonium nitrate solutions or plutonium chloride solutions, which are modeled as fictitious plutonium metal-water mixtures because little is known about the actual density of the solution and there is no current predictive capability approved for use at Los Alamos National Laboratory (LANL) for modeling them. This research is currently underway to fill the gap and develop an algorithm for use with MCNP6 to model the density of plutonium chloride solutions. The method is to be validated with experimental data for density, and also validated with critical experiments using MCNP6. Note that the Chlorine Worth Study (CWS) was performed in December 2021 to help bridge the gap in chlorine data for critical experiments, and is currently awaiting International Criticality Safety Benchmark Evaluation Project (ICSBEP) review. This study was performed by LANL at the National Criticality Experiments Research Center (NCERC) at the Nevada National Security Site (NNSS). Additional information regarding this experiment may currently be found in LA-UR- 22-29180. Additionally, the Chemistry-Actinide Analytical Chemistry (C-AAC) at LANL has performed a number of solution density measurements for PuCl 3 -HC 1 -H 2 O, allowing for such data be used to create a semi-empirical density via the Pitzer method. The published dataset for the measurements is documented in LA-UR-22-25454. This method has already been tested successfully for aqueous plutonium nitrate solutions in SCALE. Current solution density measurements exist of plutonium concentrations of 0-~142g/L, all at 2M HC1, at temperatures 20-40°C. Additional data was taken for HC1-corrected density values, which essentially mimics the data for a pure PuCl x -water solution. The calculations in this report aim to support the current research by demonstrating the difference in system reactivity for the current modeling method when compared to the new proposed modeling with a density law implementation, which is being written as a Python tool to be used with MCNP6.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2021

The De-Icing Comparison Experiment (D-ICE): a study of broadband radiometric measurements under icing conditions in the Arctic

Abstract. Surface-based measurements of broadband shortwave (solar) and longwave (infrared) radiative fluxes using thermopile radiometers are made regularly around the globe for scientific and operational environmental monitoring. The occurrence of ice on sensor windows in cold environments – whether snow, rime, or frost – is a common problem that is difficult to prevent as well as difficult to correct in post-processing. The Baseline Surface Radiation Network (BSRN) community recognizes radiometer icing as a major outstanding measurement uncertainty. Towards constraining this uncertainty, the De-Icing Comparison Experiment (D-ICE) was carried out at the NOAA Atmospheric Baseline Observatory in Utqiaġvik (formerly Barrow), Alaska, from August 2017 to July 2018. The purpose of D-ICE was to evaluate existing ventilation and heating technologies developed to mitigate radiometer icing. D-ICE consisted of 20 pyranometers and 5 pyrgeometers operating in various ventilator housings alongside operational systems that are part of NOAA's Barrow BSRN station and the US Department of Energy Atmospheric Radiation Measurement (ARM) program North Slope of Alaska and Oliktok Point observatories. To detect icing, radiometers were monitored continuously using cameras, with a total of more than 1 million images of radiometer domes archived. Ventilator and ventilator–heater performance overall was skillful with the average of the systems mitigating ice formation 77 % (many >90 %) of the time during which icing conditions were present. Ventilators without heating elements were also effective and capable of providing heat through roughly equal contributions of waste energy from the ventilator fan and adiabatic heating downstream of the fan. This provided ∼0.6 ∘C of warming, enough to subsaturate the air up to a relative humidity (with respect to ice) of ∼105 %. Because the mitigation technologies performed well, a near complete record of verified ice-free radiometric fluxes was assembled for the duration of the campaign. This well-characterized data set is suitable for model evaluation, in particular for the Year of Polar Prediction (YOPP) first Special Observing Period (SOP1). We used the data set to calculate short- and long-term biases in iced sensors, finding that biases can be up to +60 W m−2 (longwave) and −211 to +188 W m−2 (shortwave). However, because of the frequency of icing, mitigation of ice by ventilators, cloud conditions, and the timing of icing relative to available sunlight, the biases in the monthly means were generally less than the aggregate uncertainty attributed to other conventional sources in both the shortwave and longwave.

54 ENVIRONMENTAL SCIENCES↗