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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

A Geometric Measure Theory Approach to Identify Complex Structural Features on Soft Matter Surfaces

The structural features that protrude above or below a soft matter interface are well-known to be related to interfacially mediated chemical reactivity and transport processes. It is a challenge to develop a robust algorithm for identifying these organized surface structures, as the morphology can be highly varied and they may exist on top of an interface containing significant interfacial roughness. A new algorithm that employs concepts from geometric measure theory, algebraic topology, and optimization is developed to identify candidate structures at a soft matter surface, and then, using a probabilistic approach, to rank their likelihood of being a complex structural feature. The algorithm is tested for a surfactant laden water/oil interface, where it is robust to identifying protrusions responsible for water transport against a set identified by visual inspection. To our knowledge, this is the first example of applying geometric measure theory to analyze the properties of a chemical/materials science system.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Measurement theory in local quantum physics

In this paper, we aim to establish foundations of measurement theory in local quantum physics. For this purpose, we discuss a representation theory of completely positive (CP) instruments on arbitrary von Neumann algebras. We introduce a condition called the normal extension property (NEP) and establish a one-to-one correspondence between CP instruments with the NEP and statistical equivalence classes of measuring processes. We show that every CP instrument on an atomic von Neumann algebra has the NEP, extending the well-known result for type I factors. Moreover, we show that every CP instrument on an injective von Neumann algebra is approximated by CP instruments with the NEP. The concept of posterior states is also discussed to show that the NEP is equivalent to the existence of a strongly measurable family of posterior states for every normal state. Two examples of CP instruments without the NEP are obtained from this result. It is thus concluded that in local quantum physics not every CP instrument represents a measuring process, but in most of physically relevant cases every CP instrument can be realized by a measuring process within arbitrary error limits, as every approximately finite dimensional von Neumann algebra on a separable Hilbert space is injective. To conclude the paper, the concept of local measurement in algebraic quantum field theory is examined in our framework. In the setting of the Doplicher-Haag-Roberts and Doplicher-Roberts theory describing local excitations, we show that an instrument on a local algebra can be extended to a local instrument on the global algebra if and only if it is a CP instrument with the NEP, provided that the split property holds for the net of local algebras.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Method for assessing coal-floor water-inrush risk based on the variable-weight model and unascertained measure theory

Water inrush from coal-seam floors greatly threatens mining safety in North China and is a complex process controlled by multiple factors. This study presents a mathematical assessment system for coal-floor water-inrush risk based on the variable-weight model (VWM) and unascertained measure theory (UMT). In contrast to the traditional constant-weight model (CWM), which assigns a fixed weight to each factor, the VWM varies with the factor-state value. The UMT employs the confidence principle, which is more effective in ordered partition problems than the maximum membership principle adopted in the former mathematical theory. The method is applied to the Datang Tashan Coal Mine in North China. First, eight main controlling factors are selected to construct the comprehensive evaluation index system. Subsequently, an incentive-penalty variable-weight model is built to calculate the variable weights of each factor. Then, the VWM-UMT model is established using the quantitative risk-grade divide of each factor according to the UMT. On this basis, the risk of coal-floor water inrush in Tashan Mine No. 8 is divided into five grades. For comparison, the CWM is also adopted for the risk assessment, and a differences distribution map is obtained between the two methods. Finally, the verification of water-inrush points indicates that the VWM-UMT model is powerful and more feasible and reasonable. The model has great potential and practical significance in future engineering applications.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2015

Parameter estimation and prediction for groundwater contamination based on measure theory

The problem of groundwater contamination in an aquifer is one with many uncertainties. Properly quantifying these uncertainties is es- sential in order to make reliable probabilistic based predictions and decisions regarding remediation strategies. In this work, a measure-theoretic frame- work is employed to quantify uncertainties in a simpli ed groundwater con- tamination transport model. Given uncertain data from observation wells, the stochastic inverse problem is solved numerically to obtain a probability measure on the space of unknown model parameters characterizing ground- water ow and contaminant transport in an aquifer, as well as unknown model boundary or source terms such as the contaminant source release into the environment. This probability measure is used to make predictions of future contaminant concentrations and to analyze possible remediation techniques. The ability to identify regions of small but nonzero probability using this method is illustrated.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Transverse emittance growth due to rf noise in crab cavities: Theory, measurements, cure, and high luminosity LHC estimates

The High-Luminosity LHC (HL-LHC) upgrade with planned operation from 2029 onward has a goal of achieving a tenfold increase in the integrated number of recorded collisions thanks to a doubling of the intensity per bunch ( 2.2 × 10 11 protons) and a reduction of β * (the β value in the two high luminosity detectors, namely ATLAS and CMS) to 15 cm. Such an increase in recorded collisions would significantly expedite new discoveries and exploration. Crab cavities are an important component of the HL-LHC upgrade and will contribute strongly to achieving an increase in the number of recorded collisions. However, noise injected through the crab cavity radio frequency (rf) system could cause significant transverse emittance growth and limit luminosity lifetime. We presented a theoretical formalism relating transverse emittance growth to rf noise in an earlier work. In this follow-up paper, we summarize measurements in the super-proton synchrotron (SPS) at CERN that validate the theory, we present estimates of the emittance growth rates using state-of-the-art rf and low-level rf (LLRF) technologies, and we set the rf noise specifications to achieve acceptable performance. A novel dedicated feedback system acting through the crab cavities to mitigate emittance growth will be required. In this work, we develop a theoretical formalism to evaluate the performance of such a feedback system in any collider, identify limiting components, present simulation results to validate these studies, and derive key design parameters for an HL-LHC implementation of such a feedback system. Published by the American Physical Society 2024

43 PARTICLE ACCELERATORS↗
DOE OSTI2014

The structure and properties of a simple model mixture of amphiphilic molecules and ions at a solid surface

We investigate microscopic structure, adsorption, and electric properties of a mixture that consists of amphiphilic molecules and charged hard spheres in contact with uncharged or charged solid surfaces. The amphiphilic molecules are modeled as spheres composed of attractive and repulsive parts. The electrolyte component of the mixture is considered in the framework of the restricted primitive model (RPM). The system is studied using a density functional theory that combines fundamental measure theory for hard sphere mixtures, weighted density approach for inhomogeneous charged hard spheres, and a mean-field approximation to describe anisotropic interactions. Our principal focus is in exploring the effects brought by the presence of ions on the distribution of amphiphilic particles at the wall, as well as the effects of amphiphilic molecules on the electric double layer formed at solid surface. In particular, we have found that under certain thermodynamic conditions a long-range translational and orientational order can develop. The presence of amphiphiles produces changes of the shape of the differential capacitance from symmetric or non-symmetric bell-like to camel-like. Moreover, for some systems the value of the potential of the zero charge is non-zero, in contrast to the RPM at a charged surface.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Properties, Theory, and Measurements for Understanding the Function of Heavy Elements (Project 20180474CR, Final Technical Report)

The FY18-20 Laboratory Directed Research and Development (LDRD) funded Properties, Theory, and Measurements for Understanding the Function of Heavy Elements Project aim has been to advance heavy element science in a comprehensive project connecting targeted research with Los Alamos mission imperatives. The mechanisms for project implementation were (1) support of a multi-year broad-based postdoctoral fellows project, (2) a summer student fellows research project and two seminar series, and (3) organization of structured workshops and integrated educational and career development opportunities. The project was successfully administered by the Glenn T. Seaborg Institute (GTSI) for Transactinium Science and has shown to be an exceptional investment in supporting the Los Alamos National Laboratory (LANL) mission areas requiring heavy element and actinide science by attracting and funding the future generation of scientists and engineers. This project exhibited its value across the laboratory in heavy element and actinide science areas include materials, material properties, signatures, modeling, predictions, fabrication, detection, disposal, global security implications, forensics, and the specialized science surrounding plutonium, uranium, and their surrogates as fuels for energy and nuclear weapons. In this report, the GTSI project staff documents the “high return on investment” implementation as measured against the successes of previous actinide research and science-based projects and as evidenced by the retention of 30% of G.T. Seaborg Postdoctoral Fellows as permanent employees. With additional funding through LDRD Reserve funding during this project period, the GTSI expanded its support for heavy element and actinide science research with a Visiting Research Seaborg Scholar and a Rapid Response Small Projects call. These innovations have served to advance GTSI pursuits as communicated in our FY21-23 LDRD Proposal Project#: 20210527CR Seaborg Institute: Center for Advancing Actinide Science and Technology at LANL

36 MATERIALS SCIENCE↗
DOE OSTI2017

Single photoionization of the Zn II ion in the photon energy range 17.5-90.0 eV: experiment and theory

Measurements of the single-photoionization cross-section of Cu-like Zn + ions are reported in the energy (wavelength) range 17.5 eV (708 Å) to 90 eV (138 Å). The measurements on this trans -Fe element were performed at the Advanced Light Source synchrotron radiation facility in Berkeley, California at a photon energy resolution of 17 meV using the photon-ion merged-beams end-station. Below 30 eV, the spectrum is dominated by excitation autoionizing resonance states. The experimental results are compared with large-scale photoionization cross-section calculations performed using a Dirac Coulomb R-matrix approximation. Comparisons are made with previous experimental studies, resonance states are identified and contributions from metastable states of Zn + are determined.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Density functional theory for the description of spherical non-associating monomers in confined media using the SAFT-VR equation of state and weighted density approximations

As a first step of an ongoing study of thermodynamic properties and adsorption of complex fluids in confined media, we present a new theoretical description for spherical monomers using the Statistical Associating Fluid Theory for potential of Variable Range (SAFT-VR) and a Non-Local Density Functional Theory (NLDFT) with Weighted Density Approximations (WDA). The well-known Modified Fundamental Measure Theory is used to describe the inhomogeneous hard-sphere contribution as a reference for the monomer and two WDA approaches are developed for the dispersive terms from the high-temperature Barker and Henderson perturbation expansion. The first approach extends the dispersive contributions using the scalar and vector weighted densities introduced in the Fundamental Measure Theory (FMT) and the second one uses a coarse-grained (CG) approach with a unique weighted density. To test the accuracy of this new NLDFT/SAFT-VR coupling, the two versions of the theoretical model are compared with Grand Canonical Monte Carlo (GCMC) molecular simulations using the same molecular model. Only the version with the “CG” approach for the dispersive terms provides results in excellent agreement with GCMC calculations in a wide range of conditions while the “FMT” extension version gives a good representation solely at low pressures. Hence, the “CG” version of the theoretical model is used to reproduce methane adsorption isotherms in a Carbon Molecular Sieve and compared with experimental data after a characterization of the material. The whole results show an excellent agreement between modeling and experiments. Thus, through a complete and consistent comparison both with molecular simulations and with experimental data, the NLDFT/SAFT-VR theory has been validated for the description of monomers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Improving nuclear data evaluations with predictive reaction theory and indirect measurements

Nuclear reaction data required for astrophysics and applications is incomplete, as not all nuclear reactions can be measured or reliably predicted. Neutron-induced reactions involving unstable targets are particularly challenging, but often critical for simulations. In response to this need, indirect approaches, such as the surrogate reaction method, have been developed. Nuclear theory is key to extract reliable cross sections from such indirect measurements. We describe ongoing efforts to expand the theoretical capabilities that enable surrogate reaction measurements. We focus on microscopic predictions for charged-particle inelastic scattering, uncertainty-quantified optical nucleon-nucleus models, and neural-network enhanced parameter inference.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗