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Thermochromic VO{sub 2} nanorods made by sputter deposition: Growth conditions and optical modeling

Reactive dc magnetron sputtering onto glass-based substrates yielded deposits of thermochromic VO{sub 2} with well-developed nanorods and nanowires. Their formation was promoted by high substrate temperature (above {approx}500 Degree-Sign C), sufficient film thickness, proper inlet of the reactive gas, dispersed gold 'seeds,' and pronounced substrate roughness. Rutherford back scattering ascertained mass thicknesses, scanning electron microscopy depicted the nanostructures, and glancing incidence X-ray diffraction proved that single-phase VO{sub 2} was normally formed. Spectrophotometric measurements of total and diffuse transmittance and reflectance on VO{sub 2} thin films, at room temperature and {approx}100 Degree-Sign C, allowed us to determine complex dielectric functions below and above the 'critical' temperature for thermochromic switching ({approx}68 Degree-Sign C). These data were then used in computations based on the Bruggeman effective medium theory applied to randomly oriented prolate spheroidal structural units to derive the optical properties of the deposits. Experimental and computed data on spectral absorptance were found to be in good qualitative agreement.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

A TWO-MOMENT RADIATION HYDRODYNAMICS MODULE IN ATHENA USING A TIME-EXPLICIT GODUNOV METHOD

We describe a module for the Athena code that solves the gray equations of radiation hydrodynamics (RHD), based on the first two moments of the radiative transfer equation. We use a combination of explicit Godunov methods to advance the gas and radiation variables including the non-stiff source terms, and a local implicit method to integrate the stiff source terms. We adopt the M{sub 1} closure relation and include all leading source terms to O({beta}{tau}). We employ the reduced speed of light approximation (RSLA) with subcycling of the radiation variables in order to reduce computational costs. Our code is dimensionally unsplit in one, two, and three space dimensions and is parallelized using MPI. The streaming and diffusion limits are well described by the M{sub 1} closure model, and our implementation shows excellent behavior for a problem with a concentrated radiation source containing both regimes simultaneously. Our operator-split method is ideally suited for problems with a slowly varying radiation field and dynamical gas flows, in which the effect of the RSLA is minimal. We present an analysis of the dispersion relation of RHD linear waves highlighting the conditions of applicability for the RSLA. To demonstrate the accuracy of our method, we utilize a suite of radiation and RHD tests covering a broad range of regimes, including RHD waves, shocks, and equilibria, which show second-order convergence in most cases. As an application, we investigate radiation-driven ejection of a dusty, optically thick shell in the ISM. Finally, we compare the timing of our method with other well-known iterative schemes for the RHD equations. Our code implementation, Hyperion, is suitable for a wide variety of astrophysical applications and will be made freely available on the Web.

79 ASTRONOMY AND ASTROPHYSICS↗

Evaluation of Zero-Net-Rate Pumping Tests

Accurately estimating the distribution of aquifer properties is key to understanding contaminant movement in the subsurface. The distribution of aquifer properties is typically addressed using slug or constant-rate well tests, and the pros and cons of these tests are well known. Slug tests are appealing because they avoid removing contaminated water, but their results are affected by well skin and the small volume of displaced water limits the volume of aquifer that can be evaluated. Constant-rate well tests have the disadvantage of requiring disposal of potentially contaminated water, but they can generate properties that are more representative than slug tests, and they can be used to estimate well efficiency and storativity, which are difficult to characterize using slug tests. Periodic pumping tests are appealing because they have many of the advantages and few of the disadvantages of slug and constant-rate well tests. Periodic pumping tests involve cycling the pumping rate with a regular period and measuring the resulting response in monitoring wells. Some of these tests involve imposing a periodic rate on a constant mean rate. However, other tests involve moving water out and back into the well at rates that are balanced so the net rate after each period is zero. Some zero-net-rate (ZNR) well tests use rates that follow a sinusoidal pattern, whereas others use a square wave pattern that switches between a constant rate of pumping and a constant rate of injection to achieve a zero-net rate. ZNR well tests appear to be a useful compromise between slug and constant rate tests, but methods for conducting and analyzing the results from these tests have received limited evaluation. Periodic pumping tests are typically evaluated through recorded pressure responses to a disturbance source. Recent work has demonstrated that the strain field in the vadose zone shows a response to disturbances in the underlying aquifer. Various instrument designs are available that can record vertical and horizontal strain to very precise resolutions (10-9 ε). Measuring the strain in the vadose zone can present lower costs than measuring pressure in a monitoring well, so using strain could improve the resolution of ZNR tests, as well as make these tests potentially cheaper. A ZNR periodic pumping system was constructed and used to perform tests in the Clemson, South Carolina area. The system was designed to pump and inject with a periodic square-wave, so pumping occurs at a constant rate for half the period and is followed by injection at the same rate for half the period resulting in no net gain or loss of water from the aquifer. The system is designed to generate flow rates from 1 to 3.5 gallons per minute (gpm) with a capacity of 875-gallon per half period. Pressure and strain monitoring points are located in the vicinity of the pumping well. A series of 10 ZNR periodic pumping tests were conducted at the field site, with periods ranging from 2 to 540 minutes. Pressure data were collected and recorded in four monitoring wells in various locations around the pumping well. In addition, vertical and horizontal strain and tilt data were recorded in various locations around the pumping well. Traditional aquifer tests, including slug tests and constant-rate pumping tests were conducted at the field site to provide a baseline of aquifer parameter estimates that are compared the results of ZNR tests. Pressure data measured at monitoring wells during ZNR tests were analyzed utilizing an analytical solution (Streltsova, 1988) that assumes a confined aquifer and estimates hydraulic diffusivity and transmissivity using the time lag and amplitude of the pressure signal. The storativity can be separated out from the hydraulic diffusivity using the transmissivity estimate. The time-lag and amplitude of the pressure signals were estimated using a Fourier transform. The time-lag of the primary period of the pressure increases as a linear function of distance from the pumping well, and it increases as the square root of the period of the ZNR test over a range of periods spanning two orders of magnitudes. The first few harmonics follow similar trends, but the higher frequency harmonics diverge from this trend. Strain and tilt data from various instruments in the vadose and saturated zones are periodic during ZNR tests. The time lags of the strain components increase roughly linearly with distance from the well. Many of the time lags of the strain data from the vadose zone are similar to the time lags observed in the pressure data from a similar distance and pumping period. Theoretical experiments were performed to understand how pressure and strain responds to ZNR periodic pumping. The time-lags of the simulated pressure responses match the field data trends. The results were used to validate the Streltsova (1988) solution for periodic pumping to estimate hydraulic diffusivity. Hydraulic diffusivity was estimated to be 1.8 x 10-2 m2s-1 < Dh < 9.0 x 10-2 m2s-1 using pressure data from all the wells during ZNR tests. Transmissivity was estimated to be 0.8 x 10-4 m2s-1 < T < 4.3 x 10-4 m2s-1. Assuming Storativity = T/Dh gives 1.1 x 10-3 < S < 19 x10-3. Transmissivity is used to estimate the hydraulic conductivity, K, by dividing by the assumed aquifer thickness. Two constant-rate pumping tests were conducted and analyzed using two conceptual models: The Hantush (1961) solution was used to analyze data assuming confined conditions and the Neuman (1974) solution was used to analyze data assuming unconfined conditions. The Hantush (1961) solution estimated transmissivity to be 1.6 x 10-4 m2s-1 < T < 1.8 x 10-4 m2s-1 when using data from all the wells. Storativity was estimated to be 4.4 x 10-3 < S < 8.2 x 10-3. Assuming Dh = T/S gives 0.22 x 10-2 m2s-1 < Dh < 3.6 x 10-2 m2s-1. The Neuman (1974) solution estimated transmissivity to be 0.80 x 10-4 m2s-1 < T < 0.84 x 10-4 m2s-1. Total storativity (S + Sy) was estimated to be 22 x 10-3 < S < 110 x 10-3. Storativity excluding the Sy term was estimated to be 2.2 x 10-3 < S < 2.5 x 10-3. Assuming Dh = T/S gives 0.073 x 10-2 m2s-1 < S < 0.36 x 10-2 m2s-1. Two slug tests were performed on the pumping well, PW-2. The Bouwer and Rice (1976) solution for slug tests was used to analyze the data. This solution works for both confined and unconfined conditions, so both conceptual models were covered through the analysis. Hydraulic conductivity was estimated to be 1.95 x 10-6 ms-1 < K < 2.49 x 10-6 ms-1. Statistical comparison show generally no significant difference in the estimates of Dh, K, or S made using ZNR and conventional pumping tests.. However, the total storage estimated by the Neuman (1974) solution for unconfined settings is larger than that estimate using the Streltsove analysis applied to the ZNR tests. This is likely because the Neuman solution considers delayed yield from storage that the water table, whereas the Streltsova (1988) solution assumes confined conditions. The analysis also indicates that there is a statistically significant difference between parameters estimated with conventional slug tests and those measured with either constant-rate pumping tests or ZNR tests. Hydraulic diffusivity is estimated from the time-lag and the distance from the well. The time-lags of the strain data from the vadose zone are similar to the lags of the pressure data from a similar distance. This indicates that hydraulic diffusivities estimated from the strain data measured in the vadose zone would be similar to the estimates from the pressure data measured in the aquifer. There appear to be sign reversals in some of the strain data that were corrected to estimate the time lag. The dissolved oxygen (CO) concentration was measured during several ZNR tests to evaluate the feasibility of using the procedure to increase contaminant degradation kinetics that are related to DO. The results indicate that DO can be increased during the cycling of ZNR tests in some cases.

Smith-Jones, Austin↗

Investigation of Drift Effects in UEDGE Simulations of NSTX-U Edge Plasma With Lithium Divertors

Lithium is a low-Z material, and lithium-based plasma-facing components (PFCs) are planned for the National Spherical Torus Experiment Upgrade (NSTX-U) to explore potential benefits for divertor power exhaust and core plasma management. NSTX-U is a medium-sized spherical tokamak with up to 12 MW of auxiliary heating, capable of generating reactor-relevant plasma conditions. This work presents boundary plasma simulations for NSTX-U with lithium PFCs using the UEDGE code, incorporating full magnetic and 𝐄 ×𝐁 drift physics. The simulations show that drifts strongly influence heat and particle transport: they enhance convective transport, broaden the scrape-off layer heat-flux width 𝜆 𝑞 , and reduce the anomalous heat diffusivity 𝜒 required to reproduce predicted SOL heat-flux width. 𝐄 ×𝐁 drifts provide poloidal transport, while ∇𝐵 (which includes both gradB and curvature) drifts provide radial heat and particle transport. Lithium transport is also affected by drifts, with lithium ions migrating from the outer divertor to the inner divertor through the private flux region (PFR) following the 𝐄 ×𝐁 drifts flow, lowering upstream impurity lithium densities. UEDGE is self-consistently coupled with the Wall-Li model to study plasma lithium PFC interactions depending on the local lithium sourcing based on local plasma conditions and lithium surface temperature. In these simulations, lithium evaporation shows a vapor-shielding effect that reduces divertor heat flux and increases radiative losses once surface temperatures exceed 450°C. This research work provides a first step toward self-consistent modeling of lithium PFCs in NSTX-U, demonstrating the impact of drift-driven plasma transport in SOL and divertor regions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

An information theoretic approach to use high-fidelity codes to calibrate low-fidelity codes

For many simulation models, it can be prohibitively expensive or physically infeasible to obtain a complete set of experimental data to calibrate model parameters. In such cases, one can alternatively employ validated higher-fidelity codes to generate simulated data, which can be used to calibrate the lower-fidelity code. In this paper, we employ an information-theoretic framework to determine the reduction in parameter uncertainty that is obtained by evaluating the high-fidelity code at a specific set of design conditions. These conditions are chosen sequentially, based on the amount of information that they contribute to the low-fidelity model parameters. The goal is to employ Bayesian experimental design techniques to minimize the number of high-fidelity code evaluations required to accurately calibrate the low-fidelity model. We illustrate the performance of this framework using heat and diffusion examples, a 1-D kinetic neutron diffusion equation, and a particle transport model, and include initial results from the integration of the high-fidelity thermal-hydraulics code Hydra-TH with a low-fidelity exponential model for the friction correlation factor.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Pore-scale multiphase flow modeling and imaging of CO 2 exsolution in Sandstone

This study utilizes synchrotron X-ray micro-tomography and pore scale modeling to investigate the process of gas exsolution and how it affects non-wetting phase relative permeability. Exsolved gas distributions are measured on Domengine and Boise sandstone samples using synchrotron X-ray micro-tomography. Observed gas phase distributions are compared to a new model that simulates the growth and distribution of exsolved gas phase at the pore-scale. Water relative permeability curves are calculated using a Stokes flow simulator with modeled and observed gas distributions, under various conditions, such as rock geometry, and pressure depletion rates. By comparing the actual bubble distributions with modeled distributions, we conclude that exsolved gas is more likely to form and accumulate at locations with higher water velocities. This suggests that convective delivery of CO2 to the gas bubble is a primary mechanism for bubble growth, as compared to diffusive transport through the aqueous phase. For carbonated brine flowing up a fault at half a meter per day, with 5% exsolved gas, the water relative permeability is estimated to be 0.6~0.8 for various sandstones. The reduction of water mobility reduces upward brine migration when even a small amount of exsolution occurs.

58 GEOSCIENCES↗

Toroidal modeling of plasma flow damping and density pump-out by RMP during ELM mitigation in HL-2A

Reduction of both the plasma density and toroidal flow speed, due to application of the predominantly n = 1 (n is the toroidal mode number) resonant magnetic perturbation (RMP) for controlling the edge localized mode in the HL-2A tokamak, is numerically investigated utilizing the quasi-linear initial-value code MARS-Q (Liu et al 2013 Phys. Plasmas 20 042503). Simulation results reveal that the neoclassical toroidal viscosity (NTV) due to three dimensional fields plays the key role in modifying the plasma momentum and particle transport in the HL-2A discharge. By comparing the modeling results with the measured density pump-out in the experiment, the electron NTV particle flux model, in combination with the free-boundary condition for the axisymmetric change of the density at the plasma edge, is found to yield the best agreement in terms of both the pump-out level and the overall time scale. Further sensitivity studies show that the simulated density pump-out level is reasonably robust against variations in the model assumptions, including the particle diffusion model and the non-ambipolar versus ambipolar NTV particle flux. The latter however affects the time scale for reaching the steady state solution. Finally, it is found that the plasma edge-peeling response, the NTV torque, as well as the plasma momentum and particle transport, all are sensitive to the toroidal phase difference between the upper and lower rows of the RMP coil currents in HL-2A, with the 30 ∘ coil phasing producing the minimal side effects on the plasma.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Internal Resistive Barriers Related to Zinc Diffusion During the Growth of Inverted Metamorphic Multijunction Solar Cells

Majority carrier barriers at heterointerfaces are a common source of non-linear resistance that hinders concentrator solar cell performance. The source of a particular barrier is often unclear in a multijunction device with numerous heterointerfaces. In this work, we demonstrate Zn-dopant diffusion during inverted metamorphic multijunction (IMM) device growth to be one key cause of internal barrier formation. Using an inverted GaAs/GaAs tandem solar cell with a high temperature annealing layer grown in between each subcell, we simulate the annealing conditions of a multijunction growth in a simplified structure. Through analysis of the device by secondary ion mass spectrometry (SIMS) and electrochemical capacitance-voltage profiling, we show that annealing causes Zn to diffuse out of the top cell Ga 0.5 In 0.5 P back surface field (BSF) and accumulate in the GaAs base. Through equilibrium band modeling, we show that the resultant doping profile forms an energetic barrier to hole flow in the valence band, which correlates with fill factor losses in the current-voltage curves measured under concentration. When we, instead, employ a C-doped Al 0.2 Ga 0.8 As BSF layer in the top cell, we do not observe evidence of a heterojunction barrier. We attribute this difference to the reduced diffusivity of carbon, confirmed by SIMS, as well as more favorable valence band offsets between GaAs and Al 0.2 Ga 0.8 As. Finally, we compare 5-junction IMM cells with Al 0.2 Ga 0.8 As:C and Ga 0.5 In 0.5 P:Zn BSF layers in the GaAs third junction, respectively, and show a significantly improved concentrator device performance when Al 0.2 Ga 0.8 As:C is employed. Lastly, we demonstrate the importance of designing annealing tolerance into multijunction structures that are subjected to extended annealing during growth.

14 SOLAR ENERGY↗

Quantification of Cation Sorption to Engineered Barrier Materials Under Extreme Conditions

The objective of this research is to examine mechanisms and thermodynamics of actinide sorption to engineered barrier materials (iron (oxyhydr)oxides and bentonite clay) for nuclear waste repositories under high temperature and high ionic strength conditions using a suite of macroscopic and microscopic techniques which will be coupled with interfacial reaction models. Gaining a mechanistic understanding of interfacial processes governing the sorption/sequestration of actinides at mineral-water interfaces is fundamental for the accurate prediction of actinide behavior in waste repositories. Although macroscale sorption data and various spectroscopic techniques have provided valuable information regarding speciation of actinides at solid-water interfaces, significant knowledge gaps still exist with respect to sorption mechanisms and the ability to quantify sorption, particularly at high temperatures and ionic strengths. This objective is addressed through three major tasks: (1) influence of oxidation state on actinide sorption to iron oxides and clay minerals at elevated temperatures and ionic strengths; (2) calorimetric titrations of actinide-mineral suspensions; (3) evaluation of bentonite performance under repository conditions. The results of the work will include a qualitative conceptual model and a quantitative thermodynamic speciation model describing actinide partitioning to minerals and sediments, which is based upon a mechanistic understanding of specific sorption processes as determined from both micro-scale and macroscale experimental techniques. The speciation model will be a thermodynamic aqueous and surface complexation model of actinide interactions with mineral surfaces that is self-consistent with macroscopic batch sorption data, calorimetric and potentiometric titrations, X-ray absorption Spectroscopy (XAS, mainly Extended X-ray Absorption Fine Structure (EXAFS)), and electron microscopy analyses. The novelty of the proposed work lies largely in the unique system conditions which will be examined (i.e. elevated temperature and ionic strength) and the manner in which the surface complexation model will be developed in terms of specific surface species identified using XAS. These experiments will thus provide a fundamental understanding of the chemical and physical processes occurring at the solid-solution interface under expected repository conditions. Additionally, the focus on thermodynamic treatment of actinide ion interactions with minerals as proposed will provide information on the driving forces involved and contribute to the overall understanding of the high affinity many actinide ions have for oxide surfaces. The utility of this model will be demonstrated in this work through a series of advective and diffusive flow experiments.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

High Efficiency Heat Exchanger for High Temperature and High Pressure Applications

CompRex, LLC (CompRex) specializes in the design and manufacture of compact heat exchangers and heat exchange reactors for high temperature and high pressure applications. CompRex’s proprietary compact technology not only increases heat exchange efficiency by at least 25 % but also reduces footprint by at least a factor of ten compared to traditional shell-and-tube solutions of the same capacity and by 15 to 20 % compared to other currently available Printed Circuit Heat Exchanger (PCHE) solutions. As a result, CompRex’s solution is especially suitable for Brayton cycle supercritical carbon dioxide (sCO2) systems given its high efficiency and significantly lower capital and operating expenses. CompRex has already successfully demonstrated its technology and ability to deliver with a pilot-scale compact heat exchanger that was under contract by the Naval Nuclear Laboratory for sCO2 power cycle development. The performance tested unit met or exceeded the thermal and hydraulic specifications with measured heat transfer between 95 to 98 % of maximum heat transfer and temperature and pressure drop values all consistent with the modeled values. CompRex’s vision is to commercialize its compact technology and become the leading provider for compact heat exchangers and heat exchange reactors for various applications including Brayton cycle sCO2 systems. One of the limitations of the sCO2 Brayton power cycle is the design and manufacturing of efficient heat exchangers at extreme operating conditions. Current diffusion-bonded heat exchangers have limitations on the channel size through which the fluid travels, resulting in excessive solid material per heat exchanger volume. CompRex’s design allows for more open area and shorter fluid proximity for increased heat transfer efficiency while sustaining the structural integrity needed for the application. CompRex is developing a novel improvement to its current heat exchanger design where fluids are directed to alternating channels so that each fluid is fully surrounded by the opposing fluid. As compared to similar existing compact heat exchangers, the new design converts most secondary surface area to primary surface area, eliminating fin inefficiencies. CompRex requests that all technical information about the heat exchanger designs be protected as proprietary information. To honor that request, only non-proprietay summaries are included in this report.

47 OTHER INSTRUMENTATION↗

2D Magnetohydrodynamic Simulations of the Electrothermal Instability in Metallic Liners

The Virginia Tech (VT) Plasma Dynamics Laboratory Computational (PDCL) and Lawrence Livermore National Laboratory (LLNL) are performing two dimensional (2D) simulations of the electrothermal instability (ETI) using the LLNL multi-physics code Ares. Ares is a multi-physics arbitrary–Lagrangian-Eulerian (ALE) code developed by LLNL and is of particular use in studying magnetohydrodynamic (MHD) instabilities like the ETI due to its resistive MHD, magnetic diffusion, and radiative-hydrodynamics packages. Among its capabilities, it has the ability to model material strength, perform adaptive mesh refinement (AMR), and incorporate a wide variety of equations of state models and conductivity models. The 2D Ares simulation model created by VT-LLNL for studying the development and growth of the electrothermal instability has been configured with initial conditions based on the Mykonos Electrothermal Instability II (METI-II) experiments described by this grant and conducted by team members at the University of Nevada (UNR), the University of New Mexico (UNM), and Sandia National Laboratories. Previously, preliminary 2D Ares simulations of the ETI had been run to approximately 80ns. The rods in these simulations were initiated with sinusoidal perturbations at a similar order of magnitude to those measured on the aluminum rods used for the Mykonos experiment. This model has been improved by increasing the spatial resolution of the simulations and running the simulations further in time. In addition to the simulation run-times extending, the preliminary sinusoidal perturbation has been replaced with a perturbation derived from amplitude measurements by the experimental team, thereby correlating the simulation inputs better to the experimental runs. These new runs are capable of reaching 120ns of simulated time for the uncoated cases and to 200ns the 41 μm coated cases.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Effective Diffusion Coefficient of Dissolved Metal Ions during 1D Pit Growth

Transport-limited dissolution of metals in corrosion pits is associated with the product of the metal ion diffusion coefficient and total concentration of metal ions (DM+·Ctot). In one dimensional (1D) pit dissolu-tion, the concentration of ionic species varies with location in the pit; at the dissolving pit bottom, the saturation of metal ion and supporting anion is ex-pected under transport control conditions, while the metal ion is nearly depleted at the pit mouth. To describe metal ion transport through pit solution with constantly-changing concentration, an effective diffusion coefficient (Deff) is proposed in this study with consideration of the combined effects of vis-cosity, temperature and electric field inside a grow-ing 1D pit. The modeled Deff·Ctot values were calcu-lated and compared with experimental DM+·Ctot val-ues for S13Cr 1D pit dissolution in different bulk chloride concentrations at 85°C. The modeled Deff·Ctot values were very close to the experimental values, validating the modeling approach suggested in this study.

Jun, Jiheon↗

PARFUME/BISON Fission Product Release Predictions versus AGR-3/4 Heating Test Measurements

The fuel performance modeling codes PARFUME (PARticle FUel ModEl) and BISON were used to predict the release of fission products silver, cesium, and strontium from as-irradiated fuel compacts containing tristructural isotropic (TRISO) coated particles during heating tests post irradiation. The AGR-3/4 fuel compacts were irradiated as part of the third and fourth series of planned experiments to support the Advanced Gas Reactor (AGR) program. The heating tests were conducted at temperatures between 1200°C and 1700°C to simulate reactor accident conditions. The measured fission product release fractions from the heating tests were compared to modeling predictions calculated by PARFUME and BISON to evaluate how the codes compare to experimental results. Comparisons between the experimental measured fission product release fractions from silver, cesium and strontium indicate that both modeling codes overpredict the fission product release fractions demonstrating that the diffusivities used in the codes are overestimated. This results in a conservative estimate predicted by the codes when evaluating the fission product release relative to experimental data as it pertains to silver, cesium, and strontium.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Mass dependence of the activation enthalpy and entropy of unentangled linear alkane chains

The mass scaling of the self-diffusion coefficient D of polymers in the liquid state, D ∼ M{sup β}, is one of the most basic characteristics of these complex fluids. Although traditional theories such as the Rouse and reptation models of unentangled and entangled polymer melts, respectively, predict that β is constant, this exponent for alkanes has been estimated experimentally to vary from −1.8 to −2.7 upon cooling. Significantly, β changes with temperature T under conditions where the chains are not entangled and at temperatures far above the glass transition temperature T{sub g} where dynamic heterogeneity does not complicate the description of the liquid dynamics. Based on atomistic molecular dynamics simulations on unentangled linear alkanes in the melt, we find that the variation of β with T can be directly attributed to the dependence of the enthalpy ΔH{sub a} and entropy ΔS{sub a} of activation on the number of alkane backbone carbon atoms, n. In addition, we find a sharp change in the melt dynamics near a “critical” chain length, n ≈ 17. A close examination of this phenomenon indicates that a “buckling transition” from rod-like to coiled chain configurations occurs at this characteristic chain length and distinct entropy-enthalpy compensation relations, ΔS{sub a} ∝ ΔH{sub a}, hold on either side of this polymer conformational transition. We conclude that the activation free energy parameters exert a significant influence on the dynamics of polymer melts that is not anticipated by either the Rouse and reptation models. In addition to changes of ΔH{sub a} and ΔS{sub a} with M, we expect changes in these free energy parameters to be crucial for understanding the dynamics of polymer blends, nanocomposites, and confined polymers because of changes of the fluid free energy by interfacial interactions and geometrical confinement.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Assessment of ion kinetic effects in shock-driven inertial confinement fusion implosions using fusion burn imaging

The significance and nature of ion kinetic effects in D{sup 3}He-filled, shock-driven inertial confinement fusion implosions are assessed through measurements of fusion burn profiles. Over this series of experiments, the ratio of ion-ion mean free path to minimum shell radius (the Knudsen number, N{sub K}) was varied from 0.3 to 9 in order to probe hydrodynamic-like to strongly kinetic plasma conditions; as the Knudsen number increased, hydrodynamic models increasingly failed to match measured yields, while an empirically-tuned, first-step model of ion kinetic effects better captured the observed yield trends [Rosenberg et al., Phys. Rev. Lett. 112, 185001 (2014)]. Here, spatially resolved measurements of the fusion burn are used to examine kinetic ion transport effects in greater detail, adding an additional dimension of understanding that goes beyond zero-dimensional integrated quantities to one-dimensional profiles. In agreement with the previous findings, a comparison of measured and simulated burn profiles shows that models including ion transport effects are able to better match the experimental results. In implosions characterized by large Knudsen numbers (N{sub K} ∼ 3), the fusion burn profiles predicted by hydrodynamics simulations that exclude ion mean free path effects are peaked far from the origin, in stark disagreement with the experimentally observed profiles, which are centrally peaked. In contrast, a hydrodynamics simulation that includes a model of ion diffusion is able to qualitatively match the measured profile shapes. Therefore, ion diffusion or diffusion-like processes are identified as a plausible explanation of the observed trends, though further refinement of the models is needed for a more complete and quantitative understanding of ion kinetic effects.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Mechanical Degradation of Graphite/PVDF Composite Electrodes: A Model-Experimental Study

Mechanical failure modes of a graphite/polyvinylidene difluoride (PVDF) composite electrode for lithium-ion batteries were investigated by combining realistic stress-stain tests and mathematical model predictions. Samples of PVDF mixed with conductive additive were prepared in a similar way to graphite electrodes and tested while submerged in electrolyte solution. Young's modulus and tensile strength values of wet samples were found to be approximately one-fifth and one-half of those measured for dry samples. Simulations of graphite particles surrounded by binder layers given the measured material property values suggest that the particles are unlikely to experience mechanical damage during cycling, but that the fate of the surrounding composite of PVDF and conductive additive depends completely upon the conditions under which its mechanical properties were obtained. Simulations using realistic property values produced results that were consistent with earlier experimental observations.

25 ENERGY STORAGE↗

Global stability of a diffusive and delayed virus infection model with general incidence function and adaptive immune response

In this paper, the dynamical behaviors for a five-dimensional virus infection model with diffusion and two delays which describes the interactions of antibody, cytotoxic T-lymphocyte (CTL) immune responses and a general incidence function are investigated. The reproduction numbers for virus infection, antibody immune response, CTL immune response, CTL immune competition and antibody immune competition, respectively, are calculated. By using the Lyapunov functionals and linearization methods, the threshold conditions on the global stability of the equilibria for infection-free, immune-free, antibody response, CTL response and antibody and CTL responses, respectively, are established if the space is assumed as homogeneous. When the space is inhomogeneous, the effects of diffusion, intracellular delay and production delay are obtained by the numerical simulations.

97 MATHEMATICS AND COMPUTING↗