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At least 1,405 records · Page 78

Modeling swelling behavior of hydrogels in aqueous organic solvents

Hydrogel, a three-dimensional elastic structure of cross-linked polymer chains, swells or deswells when immersed in aqueous organic solutions. The swelling of hydrogels depends on temperature, solvent composition, and hydrogel structure as the thermodynamic driving forces for hydrogel swelling are due to solvent – hydrogel interactions and expansion of elastic network. Here in this work, polymer Nonrandom Two-Liquid activity coefficient model is used to account for the solvent – hydrogel interactions and a semi-empirical expression for rubber elasticity is used to describe the expansion of elastic network. The model successfully correlates data for both swelling and equilibrium phase compositions for n-isopropyl acrylamide hydrogels in water – ethanol, water – acetone, water – n-butanol, and water – methyl isobutyl ketone mixed solvents.

42 ENGINEERING↗

Final Technical Report: Transport of Complex Mixtures in Ion-Containing Polymer Membranes

Permselective ion-containing membranes are an integral component for many applications from water treatment, fuel cells, and solar fuels devices where the selective transport of molecules and ions is desired. In solar fuels devices, ion-containing polymer membranes are responsible for permitting selective transport of ions between electrodes to maintain overall charge neutrality yet limit transport of reaction products produced at the electrodes. While the transport of single solutes through such membranes has been fairly well described, binary and multicomponent transport is poorly understood due to the myriad of interactions that occur in these systems (i.e. between co-permeants and between permeants and the membrane). Solar fuels devices are just one example of an application where understanding the transport of multiple simultaneous species is critically important to improving device performance as product crossover leads to reductions in overall device performance. The objectives of this research was to improve our understanding of the complex array of factors that influence transport behavior of multiple solutes within ion-containing polymer membranes. This experimental project addressed the lack of fundamental understanding of multicomponent transport behavior by synthesizing ion exchange membranes with varied incorporation of comonomers (ionic and neutral moieties) to investigate fundamental relationships between membrane structure, membrane physiochemical properties, and transport behavior of solutes and complex solute mixtures through dense, hydrated membranes.

25 ENERGY STORAGE↗

Parallel processing environment for multi-flexible body dynamics

The implementation of a dynamics solution algorithm with inherent parallelism which is applicable to the dynamics of large flexible space structures is described. The algorithm is unique in that parts of the solution can be computed simultaneously by working with different branches of its tree topology. The algorithm exhibits close to 0(n) type behavior. The data flow within the solution algorithm is discussed along with results from its implementation in a multiprocessing environment. A model of the United States Space Station is used as an example. The results show that, with fast multiple scalar processors, an efficient algorithm, and symbolically generated equations of motion, real-time performance can be achieved with present-day hardware technology, even with complex dynamical models.

Venugopal, Ravi↗

Turbulent Vortex-Flow Simulation Over a 65 deg Sharp and Blunt Leading-Edge Delta Wing at Subsonic Speeds

Turbulent thin-layer, Reynolds-Averaged Navier-Stokes solutions, based on a multi-block structured grid, are presented for a 65 deg delta wing having either a sharp leading edge (SLE) or blunt leading edge (BLE) geometry. The primary objective of the study is to assess the prediction capability of the method for simulating the leading-edge flow separation and the ensuing vortex flow characteristics. Computational results are obtained for two angles of attack of approximately 13 and 20 deg, at free-stream Mach number of 0.40 and Reynolds number of 6 million based on the wing mean aerodynamic chord. The effects of two turbulence models of Baldwin-Lomax with Degani-Schiff (BL/DS) and the Spalart-Allmaras (SA) on the numerical results are also discussed. The computations also explore the effects of two numerical flux-splitting schemes, i.e., flux difference splitting (fds) and flux vector splitting (fvs), on the solution development and convergence characteristics. The resulting trends in solution sensitivity to grid resolution for the selected leading-edge geometries, angles of attack, turbulence models and flux splitting schemes are also presented. The validity of the numerical results is evaluated against a unique set of experimental wind-tunnel data that was obtained in the National Transonic Facility at the NASA Langley Research Center.

Ghaffari, Farhad↗

Lunar gravity via the Apollo 15 and 16 subsatellites

Dense Doppler tracking coverage of the Apollo 15 and 16 subsatellites over ten and eighteen day periods when periapsis altitudes were 15-50 km has provided detailed gravity mapping of the lunar frontside. Many new gravity features are revealed, including one that does not correlate with any visible topographic structure. All unfilled craters sampled are negative anomalies. The mascons consistently produce gravity heights that load the surface with about 800 kg/sq cm excess mass. The Orientale region is represented with a solution grid of 177 point masses that clearly show the ringed structure. The eastern limb is also displayed with a solution grid of point masses. The gravity variations over the central portion of the frontface are shown as line-of-sight acceleration contours in milligals.

Sjogren, W. L.↗

Approximate solutions of radiative transfer in dusty nebulae. 2: Hydrogen and helium

The ionization structure of hydrogen and helium in dusty nebulae is discussed. The general equations for pure hydrogen nebulae are modified to include helium. An approximate analytic solution is presented for Stroemgren radii of hydrogen and helium in the absence of dust. It is shown that these results, with simple modifications, are also applicable to dusty nebulae where the effective absorption cross section of dust grains varies slowly with frequency in the 1000 to 200A range. No analytic solutions are possible if this cross section varies rapidly with frequency. In this case, however, simple coupled differential equations are derived. Approximate analytic expressions are presented for evaluation of the variation of the fraction of ionizing radiation absorbed by dust and the ratio of the volume emission measures of He II to H II regions with the spectrum of the ionizing source, helium abundance, and absorption properties of dust. The effects of dust on the He III zone are discussed. Results are restricted to spherically symmetric nebulae, but nonuniform gas and dust distributions and clumpiness can be taken into account.

Dana, R. A.↗

Approximate solutions of radiative transfer in dusty nebulae. II - Hydrogen and helium

The ionization structure of hydrogen and helium in dusty nebulae is discussed. General equations for pure hydrogen nebulae have been modified to include helium. An approximate analytical solution is presented for Stroemgren radii of hydrogen and helium in the absence of dust. It is shown that these results, with simple modifications, are also applicable to dusty nebulae where the effective absorption cross section of dust grains varies slowly with frequency in the range from 1000 to 200 A. No analytical solutions are possible if this cross section varies rapidly with frequency. In this case, however, simple coupled differential equations are derived which can easily be solved numerically. Approximate analytical expressions are given for evaluating the variation of the fraction of ionizing radiation absorbed by dust and the ratio of the volume emission measures of He II to H II regions with the spectrum of the ionizing source, helium abundance, and absorption properties of dust. The effects of dust on the He III zone are discussed. The present results are restricted to spherically symmetric nebulae, but nonuniform gas and dust distributions and clumpiness can be taken into account by the general results.

Dana, R. A.↗

Viscoplastic response of structures for intense local heating

A thermoviscoplastic finite element method employing the Bodner-Partom constitutve model is used to investigate the response of simplified thermal-structural models to intense local heating. The computational method formulates the problem in rate and advances the solution in time by numerical integration. The thermoviscoplastic response of simplified structures with prescribed temperatures is investigated. With rapid rises of temperature, the nickel alloy structures display initially higher yield stresses due to strain rate effects. As temperatures approach elevated values, yield stress and stiffness degrade rapidly and pronounced plastic deformation occurs.

Thornton, Earl A.↗

Parallel architectures for iterative methods on adaptive, block structured grids

A parallel computer architecture well suited to the solution of partial differential equations in complicated geometries is proposed. Algorithms for partial differential equations contain a great deal of parallelism. But this parallelism can be difficult to exploit, particularly on complex problems. One approach to extraction of this parallelism is the use of special purpose architectures tuned to a given problem class. The architecture proposed here is tuned to boundary value problems on complex domains. An adaptive elliptic algorithm which maps effectively onto the proposed architecture is considered in detail. Two levels of parallelism are exploited by the proposed architecture. First, by making use of the freedom one has in grid generation, one can construct grids which are locally regular, permitting a one to one mapping of grids to systolic style processor arrays, at least over small regions. All local parallelism can be extracted by this approach. Second, though there may be a regular global structure to the grids constructed, there will be parallelism at this level. One approach to finding and exploiting this parallelism is to use an architecture having a number of processor clusters connected by a switching network. The use of such a network creates a highly flexible architecture which automatically configures to the problem being solved.

Gannon, D.↗

Stakeholder-Engaged Structured Decision Making for the Los Alamos Legacy Cleanup Mission - 20501

The Los Alamos National Laboratory (LANL) environmental legacy cleanup program requires decisions to be made for environmental remediation, decommissioning and disposal or management of radioactive waste. This legacy cleanup program was established to address groundwater contamination, material disposal areas (MDAs) that have been used to dispose of radioactive and other waste material, and 'aggregate areas' that might produce radioactive or other chemical waste as a result of remediation activities. The LANL site is regulated for environmental concerns under the Resource Conservation and Recovery Act (RCRA). However, some parts of LANL, such as material disposal area G (MDA G), have disposed of radioactive waste under DOE Order 435.1, and are subject to other regulations. For example, decommissioning the remote-handled TRU material stored in 33 shafts at MDA G falls under EPA's 40 CFR 191. Collectively, the regulations are all aimed in the same direction of finding the best solution, either through constructs such as 'as low as reasonably achievable' (ALARA), considering balancing factors as opposed to only cost and human health risk, and, under EPA regulations such as RCRA and NEPA, evaluating impact from all chemicals and both human health and ecological endpoints. Despite the basic goals and objectives of the regulations or their guidance, the main challenge is in their implementation. Arguably perhaps, but really in principle, all of these (and similar) regulations are asking for a decision analysis to be performed. Implementation challenges encountered have included lack of understanding of decision analysis in the industry, lack of effective stakeholder engagement in the decision analysis process, and lack of appreciation of the need to separate value judgments from science, the latter leading to developing conservative, or protective, science-based models. Conservative models lead to poor solutions, lack of effective stakeholder engagement leads to long drawn out protracted approaches to finding a solution (which also might never be found with this approach), and lack of understanding of decision analysis and Bayesian statistics causes poor models to be built, which creates unfortunate situations of 'garbage in, garbage out' becoming the basis for decision making. Stakeholder-engaged structured decision making (SDM) is an approach to solving problems that relies on the theory of decision science to involve stakeholders in the decision-making process. This approach incorporates stakeholder values using a scientifically rigorous methodology that separates value judgments from science in a way that helps avoid the pitfalls of biased, protective, or conservative modeling. This approach has its foundation in Keeney's 1992 treatise on value-focused thinking [1]. Keeney advocated a paradigm shift in decision making based on the idea that the standard way of thinking about decisions is backwards. The standard approach of focusing first on identifying alternatives rather than on articulating values results in a reactive approach with the emphasis on mechanics and fixed choices instead of the core values that have meaning to stakeholders. This paradigm shift effectively engages all stakeholders in the decision-making process while using a values focused thinking approach that can lead to the identification of decision opportunities and the creation of better alternatives. The intent is to be proactive and generate solutions that are related directly to values and objectives as identified by stakeholders. There are, perhaps, two overarching reasons why SDM can be used to benefit LANL's environmental legacy cleanup. Some of LANL's remaining waste management and environmental management problems are challenging and complex (for example, the Cr and RDX plumes, and MDAs) and while the traditional approach has, arguably, worked well for relatively simple risk-based problems, it cannot, or should not, be applied to more complex problems if the most effective and efficient solutions are desired. The second reason is cost. This has perhaps become more critical since publication of the Government Accountability Office (GAO) reports that DoE's environmental liability is considered a high-risk concern for the nation [2]. The focus of SDM is on structuring solutions to decision risk problems by first addressing stakeholder and decision maker values and subsequently developing decision objectives and ways to measure those objectives, preference weighting across objectives, identifying decision alternatives that best achieve those values, and characterizing uncertainty in predictions of the measures. Because a complete decision model is created using SDM, it can be evaluated to find the main elements of the model that drive, or predict, the best solution. This approach creates complete decision models that are transparent, traceable, reproducible and technically defensible. The science behind SDM, or decision analysis, is well founded, yet it is not unusual to see ad hoc approaches to decision making implemented under various environmental regulations that are pertinent to the LANL site, including NEPA, RCRA and DOE Order 435.1. Such ad hoc approaches are often not transparent or traceable, and lack reproducibility and technical defensibility. The LANL legacy cleanup program has embarked on using SDM to address the complex problems that remain. Stakeholder meetings have been held, and a prototype version of the stakeholder value system has been developed. Further meetings are expected in the future to address specific project needs. This is a long-term endeavor considering the complex environmental problems faced by DOE EM in Los Alamos (EM-LA), and careful planning, consideration of stakeholder value systems, and engagement with stakeholders throughout the SDM process is expected to lead to a successful endpoint. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Formulations and applications of large structure actuator and sensor placements

A new approach based on the steady-state solutions of the optimal control and estimation problems is presented to study respectively the actuator and sensor locations for large flexible structures. A simple and computer-implementable formulation for minimizing the steady state optimal cost function and the state estimation error inherent in the estimation process is given. In conjunction with the new approach, two criteria are established relating the actuator and the sensor placement optimalities respectively to the minimums of the optimal cost function and the state estimation error. To illustrate the concepts of this paper, we present the results of some numerical and analytical studies on the actuator and the sensor locations of several simple flexible beam modes.

Juang, J.-N.↗

Prediction of Solute Segregation at Metal/Oxide Interfaces Using Machine Learning Approaches

The atomic structure and chemistry at metal/oxide interfaces play a crucial role in determining their properties. However, studying semi-coherent metal/oxide interfaces that include misfit dislocations through density functional theory (DFT) is often computationally expensive due to the large number of atoms involved, ranging from hundreds to thousands. In this study, we explore solute segregation behavior at the Fe/Y 2 O 3 interface—an important model interface for cladding applications in nuclear fission reactors—by combining DFT calculations with a machine learning (ML) approach. ML models are trained using DFT-calculated segregation energies (𝐸 𝑆𝑒𝑔 ) to identify the key chemical and geometric factors influencing solute segregation at metal/oxide interfaces, revealing the competition between these features in determining 𝐸 𝑆𝑒𝑔 . Moreover, the segregation behavior at a specific Fe/Y 2 O 3 interface is predicted with high accuracy using ML models trained on data from this interface. Furthermore, it is found that the ML models could also predict solute segregation at a different Fe/Y 2 O 3 interface with a new orientation relationship (OR), at a computational cost of less than 1/45 of that required for similar DFT calculations.

36 - MATERIALS SCIENCE↗

A solution-adaptive hybrid-grid method for the unsteady analysis of turbomachinery

A solution-adaptive method for the time-accurate analysis of two-dimensional flows in turbomachinery is described. The method employs a hybrid structured-unstructured zonal grid topology in conjunction with appropriate modeling equations and solution techniques in each zone. The viscous flow region in the immediate vicinity of the airfoils is resolved on structured O-type grids while the rest of the domain is discretized using an unstructured mesh of triangular cells. Implicit, third-order accurate, upwind solutions of the Navier-Stokes equations are obtained in the inner regions. In the outer regions, the Euler equations are solved using an explicit upwind scheme that incorporates a second-order reconstruction procedure. An efficient and robust grid adaptation strategy, including both grid refinement and coarsening capabilities, is developed for the unstructured grid regions. Grid adaptation is also employed to facilitate information transfer at the interfaces between unstructured grids in relative motion. Results for grid adaptation to various features pertinent to turbomachinery flows are presented. Good comparisons between the present results and experimental measurements and earlier structured-grid results are obtained.

Mathur, Sanjay R.↗

Preliminary Work for Examining the Scalability of Reinforcement Learning

Researchers began studying automated agents that learn to perform multiple-step tasks early in the history of artificial intelligence (Samuel, 1963; Samuel, 1967; Waterman, 1970; Fikes, Hart & Nilsonn, 1972). Multiple-step tasks are tasks that can only be solved via a sequence of decisions, such as control problems, robotics problems, classic problem-solving, and game-playing. The objective of agents attempting to learn such tasks is to use the resources they have available in order to become more proficient at the tasks. In particular, each agent attempts to develop a good policy, a mapping from states to actions, that allows it to select actions that optimize a measure of its performance on the task; for example, reducing the number of steps necessary to complete the task successfully. Our study focuses on reinforcement learning, a set of learning techniques where the learner performs trial-and-error experiments in the task and adapts its policy based on the outcome of those experiments. Much of the work in reinforcement learning has focused on a particular, simple representation, where every problem state is represented explicitly in a table, and associated with each state are the actions that can be chosen in that state. A major advantage of this table lookup representation is that one can prove that certain reinforcement learning techniques will develop an optimal policy for the current task. The drawback is that the representation limits the application of reinforcement learning to multiple-step tasks with relatively small state-spaces. There has been a little theoretical work that proves that convergence to optimal solutions can be obtained when using generalization structures, but the structures are quite simple. The theory says little about complex structures, such as multi-layer, feedforward artificial neural networks (Rumelhart & McClelland, 1986), but empirical results indicate that the use of reinforcement learning with such structures is promising. These empirical results make no theoretical claims, nor compare the policies produced to optimal policies. A goal of our work is to be able to make the comparison between an optimal policy and one stored in an artificial neural network. A difficulty of performing such a study is finding a multiple-step task that is small enough that one can find an optimal policy using table lookup, yet large enough that, for practical purposes, an artificial neural network is really required. We have identified a limited form of the game OTHELLO as satisfying these requirements. The work we report here is in the very preliminary stages of research, but this paper provides background for the problem being studied and a description of our initial approach to examining the problem. In the remainder of this paper, we first describe reinforcement learning in more detail. Next, we present the game OTHELLO. Finally we argue that a restricted form of the game meets the requirements of our study, and describe our preliminary approach to finding an optimal solution to the problem.

Clouse, Jeff↗

A Hybrid SBR/MoM Technique for Analysis of Scattering from Small Protrusions on a Large Conducting Body

For analysis of large-scale electromagnetic scattering problems, high-frequency asymptotic methods are fast but approximate, whereas low-frequency numerical methods are accurate but slow. Neither can produce an efficient and accurate solution to scattering by large bodies containing small structures. A promising approach is to combine the best features of both types of methods to produce a hybrid technique that is sufficiently fast, reasonably accurate, and applicable to a class of unsolvable problems such as the scatterers mentioned above. There are two extremes for this type of hybridization. One is simply to superimpose solutions from asymptotic and numerical methods. While this approach is most widely used in practical applications, it neglects the interactions between the two solutions, which can be significant in many problems. The other extreme is to combine an asymptotic and a numerical method in an exact manner. In this approach, the effect of a large body is included by incorporating its diffraction into the Green's function in the integral equation for the small structures, which accounts for all interactions. While this approach is accurate, it is difficult to be implemented in a general-purpose computer code because of its complex nature. A more practical approach is to develop a technique that can include all significant interactions and neglect all trivial interactions. The resulting hybrid technique can produce sufficient accuracy and can be implemented in a general-purpose computer code. In this paper, we develop a technique that combines the shooting and- bouncing-ray (SBR) method and the method of moments (MoM) to solve for the scattering by large conducting bodies with small structures mounted on their surfaces.

Jin, J. M.↗

Method of thermally processing superplastically formed aluminum-lithium alloys to obtain optimum strengthening

Optimum strengthening of a superplastically formed aluminum-lithium alloy structure is achieved via a thermal processing technique which eliminates the conventional step of solution heat-treating immediately following the step of superplastic forming of the structure. The thermal processing technique involves quenching of the superplastically formed structure using static air, forced air or water quenching.

Anton, Claire E.↗

The Role of Water and Hydroxyl Groups in the Structures of Stetindite and Coffinite, MSiO 4 (M = Ce, U)

Orthosilicates adopt the zircon structure types ( I 4 1 /amd ), consisting of isolated SiO 4 tetrahedra joined by A-site metal cations, such as Ce and U. They are of significant interest in the fields of geochemistry, mineralogy, nuclear waste form development, and material science. Stetindite (CeSiO 4 ) and coffinite (USiO 4 ) can be formed under hydrothermal conditions despite both being thermodynamically metastable. Water has been hypothesized to play a significant role in stabilizing and forming these orthosilicate phases, though little experimental evidence exists. To understand the effects of hydration or hydroxylation on these orthosilicates, in situ high-temperature synchrotron and laboratory-based X-ray diffraction was conducted from 25 to ~850 °C. Stetindite maintains its I 4 1 /amd symmetry with increasing temperature but exhibits a discontinuous expansion along the a- axis during heating, presumably due to the removal of water confined in the [001] channels, which shrink against thermal expansion along the a -axis. Furthermore, additional in situ high-temperature Raman and Fourier transform infrared spectroscopy also confirmed the presence of the confined water. Coffinite was also found to expand nonlinearly up to 600 °C and then thermally decompose into a mixture of UO 2 and SiO 2 . A combination of dehydration and dehydroxylation is proposed for explaining the thermal behavior of coffinite synthesized hydrothermally. Additionally, we investigated high-temperature structures of two coffinite-thorite solid solutions, uranothorite (U x Th 1– x SiO 4 ), which displayed complex variations in composition during heating that was attributed to the negative enthalpy of mixing. Lastly, for the first time, the coefficients of thermal expansion of CeSiO 4 , USiO 4 , U 0.46 Th 0.54 SiO 4 , and U 0.9 Th 0.1 SiO 4 were determined to be α V = 14.49 × 10 –6 , 14.29 × 10 –6 , 17.21 × 10 –6 , and 17.23 × 10 –6 °C –1 , respectively.

36 MATERIALS SCIENCE↗

Dissolving salt is not equivalent to applying a pressure on water

Abstract Salt water is ubiquitous, playing crucial roles in geological and physiological processes. Despite centuries of investigations, whether or not water’s structure is drastically changed by dissolved ions is still debated. Based on density functional theory, we employ machine learning based molecular dynamics to model sodium chloride, potassium chloride, and sodium bromide solutions at different concentrations. The resulting reciprocal-space structure factors agree quantitatively with neutron diffraction data. Here we provide clear evidence that the ions in salt water do not distort the structure of water in the same way as neat water responds to elevated pressure. Rather, the computed structural changes are restricted to the ionic first solvation shells intruding into the hydrogen bond network, beyond which the oxygen radial-distribution function does not undergo major change relative to neat water. Our findings suggest that the widely cited pressure-like effect on the solvent in Hofmeister series ionic solutions should be carefully revisited.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗