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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 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Toward Automated Sampling of Polymorph Nucleation and Free Energies with the SGOOP and Metadynamics

Understanding the driving forces behind the nucleation of different polymorphs is of great importance for material sciences and the pharmaceutical industry. This includes understanding the reaction coordinate that governs the nucleation process and correctly calculating the relative free energies of different polymorphs. Here, we demonstrate, for the prototypical case of urea nucleation from the melt, how one can learn such a one-dimensional reaction coordinate as a function of prespecified order parameters and use it to perform efficient biased all-atom molecular dynamics simulations. The reaction coordinate is learnt as a function of the generic thermodynamic and structural order parameters using the “spectral gap optimization of order parameters (SGOOP)” approach [Tiwary, P. and Berne, B. J. Proc. Natl. Acad. Sci. U.S.A. (2016)] and is biased using well-tempered metadynamics simulations. The reaction coordinate gives insights into the role played by different structural and thermodynamics order parameters, and the biased simulations obtain accurate relative free energies for different polymorphs. This includes an accurate prediction of the approximate pressure at which urea undergoes a phase transition and one of the metastable polymorphs becomes the most stable conformation. Here, we believe the ideas demonstrated in this work will facilitate efficient sampling of nucleation in complex, generic systems.

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

Capsule implosions for continuum x-ray backlighting of opacity samples at the National Ignition Facility

Direct drive implosions of plastic capsules have been performed at the National Ignition Facility to provide a broad-spectrum (500–2000 eV) X-ray continuum source for X-ray transmission spectroscopy. The source was developed for the high-temperature plasma opacity experimental platform. Initial experiments using 2.0 mm diameter polyalpha-methyl styrene capsules with ~20 μm thickness have been performed. X-ray yields of up to ~1 kJ/sr have been measured using the Dante multichannel diode array. The backlighter source size was measured to be ~100 μm FWHM, with ~350 ps pulse duration during the peak emission stage. Lastly, these results are used to simulate transmission spectra for a hypothetical iron opacity sample at 150 eV, enabling the derivation of photometrics requirements for future opacity experiments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2019

Contour forward flux sampling: Sampling rare events along multiple collective variables

Many rare event transitions involve multiple collective variables (CVs), and the most appropriate combination of CVs is generally unknown a priori. As such, we introduce a new method, contour forward flux sampling (cFFS), to study rare events with multiple CVs simultaneously. cFFS places nonlinear interfaces on-the-fly from the collective progress of the simulations, without any prior knowledge of the energy landscape or appropriate combination of CVs. We demonstrate cFFS on analytical potential energy surfaces and a conformational change in alanine dipeptide.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Quasiclassical sampling and Wigner sampling of initial vibrational coordinates and momenta for polyatomic molecules in Monte Carlo molecular dynamics simulations

In a quasiclassical trajectory simulation, the vibrational modes are initialised with quantised vibrational energies, but vibrational phases are sampled by Monte Carlo. This requires an algorithm to assign coordinates and momenta to the various atoms. In this work, we present two methods for implementing this for nonrotating polyatomic molecules, namely, fixed-energy vibrational-state-selected initial conditions and thermal initial conditions. We also present a method for initiating classical trajectories with a ground-state Wigner distribution. These vibrational treatments are sufficient to initialise trajectories for unimolecular processes, and we also show how they can be applied to simulate bimolecular collision processes. The treatments of unimolecular and bimolecular collision processes are available in two Python codes called wigner_state_selected.py and bimolecular_collision.py, respectively, which will generate initial condition files that are recognisable by the SHARC and SHARC-MN computer programs for dynamics calculations. Both codes are available as standalone programs, as well as being included in SHARC-MN, and they will be included in future versions of SHARC. Here, the methods implemented in these codes are mostly also available in the ANT computer program, and those that are not available in ANT will be incorporated in future versions of ANT.

Wigner distribution↗
DOE OSTI2018

Compressive Sensing with Cross-Validation and Stop-Sampling for Sparse Polynomial Chaos Expansions

Here, compressive sensing is a powerful technique for recovering sparse solutions of underdetermined linear systems, which is often encountered in uncertainty quantification analysis of expensive and high-dimensional physical models. We perform numerical investigations employing several compressive sensing solvers that target the unconstrained LASSO formulation, with a focus on linear systems that arise in the construction of polynomial chaos expansions. With core solvers l1_ls, SpaRSA, CGIST, FPC_AS, and ADMM, we develop techniques to mitigate overfitting through an automated selection of regularization constant based on cross-validation, and a heuristic strategy to guide the stop-sampling decision. Practical recommendations on parameter settings for these techniques are provided and discussed. The overall method is applied to a series of numerical examples of increasing complexity, including large eddy simulations of supersonic turbulent jet-in-crossflow involving a 24-dimensional input. Through empirical phase-transition diagrams and convergence plots, we illustrate sparse recovery performance under structures induced by polynomial chaos, accuracy, and computational trade-offs between polynomial bases of different degrees, and practicability of conducting compressive sensing for a realistic, high-dimensional physical application. Across test cases studied in this paper, we find ADMM to have demonstrated empirical advantages through consistent lower errors and faster computational times.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2014

Sample Results from Routine Samples After the NGS Changeover

Strip Effluent Hold Tank (SEHT) and Decontaminated Salt Solution Hold Tank (DSSHT) samples from several of the “microbatches” of Integrated Salt Disposition Project (ISDP) Salt Batch (“Macrobatch”) 6D and 7B have been analyzed for 238 Pu, 90 Sr, 137 Cs, and by Inductively Coupled Plasma Emission Spectroscopy (ICPES).

Peters, T. B.↗
DOE OSTI2015

Sample results from the interim salt disposition program macrobatch 8 tank 21H qualification MST solids sample

Savannah River National Laboratory (SRNL) analyzed samples from Tank 21H in support of qualification of Macrobatch (Salt Batch) 8 for Interim Salt Disposition Program (ISDP) processing. As part of this qualification work, SRNL performed an Actinide Removal Process (ARP) and several Extraction, Scrub, Strip (ESS) tests. This document reports characterization of the monosodium titanate (MST) solids from the ARP test. The results of these analyses are reported and are within historical precedent.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2014

Sampling Report for August 15, 2014 WIPP Samples

This report outlines the attempted sampling of drum 68660—the breached drum identified in Panel 7 of the WIPP. When Drum 68660 breached, the incident left a gap in the lip of the drum and it is assumed that its contents spewed in the vicinity of the drum and throughout Panel 7. Several rows of waste were affected, based on the disappearance of the MgO over packing of several rows.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2024

LLNL measurements of thermally irradiated HEU sample and saltwater-matrixed HEU sample

Two scintillation vials, kindly provided by the PNNL team, were received in the LLNL radiochemistry building on June 10, 2024; one containing approximately 2 mL dissolved thermally-irradiated HEU, and the other containing dried salt from irradiated seawater. A quick, semiquantitative screening count of the salt showed that the activation product activities were very low, with the highest activity being ~1 Bq 24 Na. The dissolved HEU solution was transferred to a Prindle vial (LLNL standard counting geometry) and weighed. Approximately 2 mL 3 M HNO 3 was added so that the solution completely covered the bottom of the vial and Gamanal software would be able to accurately generate an efficiency curve. This sample, called “PNNLFP24” is the irradiated HEU solution received, gravimetrically diluted by a factor of 1.7356 ± 0.0003, and was sent for quick gamma counting prior to further modification. Meanwhile the salt was quantitatively transferred to a 250 mL polyethylene bottle and dissolved in 160 mL 3 M HNO 3 . After counting, 50 µL PNNLFP24 was aliquoted for Resonance Ionization Mass Spectrometry (RIMS) analysis, and then 10.0 mL of the salt solution (6.03% of the total salt, gravimetrically) was added to the remaining PNNLFP24 solution to make “PNNLFPSW24”. After weighing, two 100 µL aliquots were removed for RIMS and DES, and 3 mL was aliquoted for microfluidic chemistry. The remaining “PNNLFPSW24” solution was weighed and proceeded for singles and coincidence counting on the MCBOS system.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

A BASIS FOR MODIFYING THE TANK 12 COMPOSITE SAMPLING DESIGN

The SRR sampling campaign to obtain residual solids material from the Savannah River Site (SRS) Tank Farm Tank 12 primary vessel resulted in obtaining appreciable material in all 6 planned source samples from the mound strata but only in 5 of the 6 planned source samples from the floor stratum. Consequently, the design of the compositing scheme presented in the Tank 12 Sampling and Analysis Plan, Pavletich (2014a), must be revised. Analytical Development of SRNL statistically evaluated the sampling uncertainty associated with using various compositing arrays and splitting one or more samples for compositing. The variance of the simple mean of composite sample concentrations is a reasonable standard to investigate the impact of the following sampling options. Composite Sample Design Option (a). Assign only 1 source sample from the floor stratum and 1 source sample from each of the mound strata to each of the composite samples. Each source sample contributes material to only 1 composite sample. Two source samples from the floor stratum would not be used. Composite Sample Design Option (b). Assign 2 source samples from the floor stratum and 1 source sample from each of the mound strata to each composite sample. This infers that one source sample from the floor must be used twice, with 2 composite samples sharing material from this particular source sample. All five source samples from the floor would be used. Composite Sample Design Option (c). Assign 3 source samples from the floor stratum and 1 source sample from each of the mound strata to each composite sample. This infers that several of the source samples from the floor stratum must be assigned to more than one composite sample. All 5 source samples from the floor would be used. Using fewer than 12 source samples will increase the sampling variability over that of the Basic Composite Sample Design, Pavletich (2013). Considering the impact to the variance of the simple mean of the composite sample concentrations, the recommendation is to construct each sample composite using four or five source samples. Although the variance using 5 source samples per composite sample (Composite Sample Design Option (c)) was slightly less than the variance using 4 source samples per composite sample (Composite Sample Design Option (b)), there is no practical difference between those variances. This does not consider that the measurement error variance, which is the same for all composite sample design options considered in this report, will further dilute any differences. Composite Sample Design Option (a) had the largest variance for the mean concentration in the three composite samples and should be avoided. These results are consistent with Pavletich (2014b) which utilizes a low elevation and a high elevation mound source sample and two floor source samples for each composite sample. Utilizing the four source samples per composite design, Pavletich (2014b) utilizes aliquots of Floor Sample 4 for two composite samples.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗