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At least 1,153 records · Page 64

Light collection optimization for composite photoanode in dye-sensitized solar cells: Towards higher efficiency

Composite photoanode comprising nanoparticles and one-dimensional (1D) nanostructure is a promising alternative to conventional photoanode for dye-sensitized solar cells (DSCs). Besides fast electron transport channels, the 1D nanostructure also plays as light scattering centers. Here, we theoretically investigate the light scattering properties of capsule-shaped 1D nanostructure and their influence on the light collection of DSCs. It is found that the far-field light scattering of a single capsule depends on its volume, shape, and orientation: capsules with bigger equivalent spherical diameter, smaller aspect ratio, and horizontal orientation demonstrate stronger light scattering especially at large scattering angle. Using Monte Carlo approach, we simulated and optimized the light harvesting efficiency of the cell. Two multilayer composite photoanodes containing orderly or randomly oriented capsules are proposed. DSCs composed of these two photoanodes are promising for higher efficiencies because of their efficient light collection and superior electron collection. These results will provide practical guidance to the design and optimization of the photoanodes for DSCs.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

Optimizing Piezoelectric Nanocomposites by High‐Throughput Phase‐Field Simulation and Machine Learning

Abstract Piezoelectric nanocomposites with oxide fillers in a polymer matrix combine the merit of high piezoelectric response of the oxides and flexibility as well as biocompatibility of the polymers. Understanding the role of the choice of materials and the filler‐matrix architecture is critical to achieving desired functionality of a composite towards applications in flexible electronics and energy harvest devices. Herein, a high‐throughput phase‐field simulation is conducted to systematically reveal the influence of morphology and spatial orientation of an oxide filler on the piezoelectric, mechanical, and dielectric properties of the piezoelectric nanocomposites. It is discovered that with a constant filler volume fraction, a composite composed of vertical pillars exhibits superior piezoelectric response and electromechanical coupling coefficient as compared to the other geometric configurations. An analytical regression is established from a linear regression‐based machine learning model, which can be employed to predict the performance of nanocomposites filled with oxides with a given set of piezoelectric coefficient, dielectric permittivity, and stiffness. This work not only sheds light on the fundamental mechanism of piezoelectric nanocomposites, but also offers a promising material design strategy for developing high‐performance polymer/inorganic oxide composite‐based wearable electronics.

42 ENGINEERING↗

Measurement and Simulation of Thermal Conductivity of Hafnium-Aluminum Thermal Neutron Absorber Material

A metal matrix composite (MMC) material comprised of hafnium aluminide (Al3Hf) intermetallic particles in an aluminum matrix has been identified as a promising material for fast-flux irradiation testing applications. This material can filter thermal neutrons while simultaneously providing high rates of conductive cooling for experiment capsules. Our purpose is to investigate effects of Hf-Al material composition and neutron irradiation on thermophysical properties, which were measured before and after irradiation. When performing differential scanning calorimetry (DSC) on the irradiated specimens, a large exotherm corresponding to material annealment was observed. Thus, a test procedure was developed to perform DSC and laser flash analysis (LFA) to obtain the specific heat and thermal diffusivity of pre- and post-annealment specimens. This paper presents the thermal properties for three states of the MMC material: (1) unirradiated, (2) as-irradiated, and (3) irradiated and annealed. Microstructure-property relationships were obtained for the thermal conductivity. These relationships are useful for designing components from this material to operate in irradiation environments. Furthermore, the ability of this material to effectively conduct heat as a function of temperature, volume fraction Al 3 Hf, radiation damage and annealing is assessed using the MOOSE suite of computational tools.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Non-compact oxide-island growth induced by surface phase transition of the intermetallic NiAl during vacuum annealing

Crystal structure and composition are inter-dependent and decoupling their effects on surface reactivity is challenging. Using low-energy electron microscopy to spatially and temporally resolve the oxide film growth during the oxidation of NiAl(100), we differentiate such coupled effects by monitoring oxide growth while simultaneously fine-tuning the surface structure and composition during oxidation. We demonstrate that the oxidation of chemically ordered surfaces results in compact oxide island growth whereas non-compact oxide growth during the surface phase transition. By incorporating the surface phase transition induced chemical disordering into kinetic Monte Carlo simulations, we illustrate that the non-compact oxide growth is induced by the composition effect on the surface diffusion of oxygen, which can be described by the concept of “ant in the labyrinth”.

36 MATERIALS SCIENCE↗

LAW Simulant Recipes for Evaluation of Real-Time, In-Line Monitoring Instruments

Statistically designed recipes were generated for evaluation of in-line instrumentation for the Real-Time In-Line Monitoring (RTIM) program in support of the Hanford Direct-Feed Low Activity Waste (DFLAW) program. The composition matrices were prepared based on Low Activity Waste (LAW) feed vector, melter feed, and Effluent Management Facility (EMF) feed information provided by the flowsheet integration modelling for the DFLAW portion of the Waste Treatment Plant (WTP) mission. These composition matrices were converted to recipes for the LAW feed using the approaches for LAW simulant recipes developed by Savannah River National Laboratory (SRNL). Recipes for the glass forming chemicals (GFCs) were developed based on expected mineral forms to be used to for each element to be added to the recipe. The recipe matrices are shown in the Appendix.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Residential Building Energy Efficiency Field Studies: Low-Rise Multifamily

In recent years, the U.S. Department of Energy (DOE) has conducted a series of research studies to validate energy efficient building technologies in the field. Much of the work has focused on single-family construction, and some has also addressed commercial energy codes. The work detailed in this DOE-funded study (EE0007616) focuses on low-rise multifamily buildings (three stories or fewer above grade) in various regions of the United States, and reports on how state-level building codes are being implemented, both in terms of observed characteristics and also in terms of estimated energy impacts. Nearly 100 buildings across four states—Illinois, Minnesota, Oregon, and Washington—were sampled, which represent a range of climate types from mild temperature to very cold continental. Both common entry and outdoor entry buildings were included, and a parallel research project evaluated envelope air tightness and current still-evolving air tightness testing methods. Finally, a set of structured interviews of building designers and other relevant professionals was carried to out to gain more insight into this market. To the greatest extent possible, the methodology developed under the project for low-rise multifamily buildings mirrored the approach established by Pacific Northwest National Laboratory (PNNL) for single-family residential buildings (https://www.energy.gov/eere/buildings/downloads/residential-building-energy-code-field-study). This included the general approach to sampling, recruitment, and data collection, as well as data analysis and presentation. The range of permitting dates for the sites encompassed two energy code cycles in most regions. All states in the study had adopted a variation of the International Energy Conservation Code (IECC) for the structure of their state code. The low-rise multifamily occupancy presents a hybrid building type: most of the building’s conditioned floor area was covered by the residential chapter of the code while portions of the building (such as corridors and common spaces) fell under the commercial code chapter. The key items assessed in this work were: Building Shell—exterior wall insulation, ceiling insulation, foundation insulation, windows. Common Areas—HVAC and lighting. Living Units—lighting, ventilation. A few items were not assessed in detail, given their relative paucity in this occupancy type; these included duct leakage, pipe insulation, and hot water circulation controls. Building characteristics were collected via a combination of architectural, mechanical, electrical, and plumbing plan reviews and field inspections, and entered into a spreadsheet-based tool that was later queried to build a database. Data went through quality control both upon arrival and via a later semi-automated review and assurance process. Most of the data are presented graphically so that the reader can quickly assess compliance with the applicable energy codes (both by state and by code year). As a final step, EnergyPlus™ simulations were created for all buildings in the study to estimate both the as-found energy use intensity (EUI) and the energy and CO 2 that could be saved if features that were found to not meet code minimums were brought up to code. The savings estimates were tabulated for each of the four states in the study. The research team found that the single-family approach was largely applicable to low-rise multifamily buildings. This applies to both the data collection and the prototype EUI analysis. Most of the occupied space is living units and falls under residential energy codes, and many characteristics use similar envelope construction and relatively straightforward mechanical systems and lighting. One of the most challenging aspects of this work was to build an effective spreadsheet-based data collection instrument that could allow efficient collection of both building plan and field data. The research team is of the view that other methods could be equally effective if the work is done carefully with diligent quality control. The primary findings for the work center around the thermal envelope and mechanical systems and lighting at the sites: For thermal envelope components, the majority of buildings met or were better than the prescriptive code.This suggests that building designers and builders are aware of code requirements. In some cases, surveyed buildings were designed to qualify for energy efficiency certification programs. These buildings made up at least 20% of sampled buildings in each state. Almost all buildings met mechanical system efficiency requirements (for both living units and common areas). In some cases, sites employed systems that were considerably more efficient than required by the applicable energy code. Dwelling units had a majority of high-efficacy lighting, often in excess of the state’s residential code requirements. While high-efficacy fixtures were also typical in common areas (corridors and stairwells), lighting power densities (LPDs) in these areas were sometimes higher than levels dictated by the applicable part of the state commercial energy code. The simulation models run on a series of low-rise multifamily prototypes, informed by a composite of the field data collected, calculated annual EUIs of between 20 and 50 kBtu/ft2-yr, with the range representing the effects of both building characteristics and building location (climate zone). A detailed process (based on simulations of prototype buildings) was used to estimate the amount of avoided energy use that would occur if 100% adherence to energy codes were attained. The results indicated modest savings are attainable for items such as window thermal performance and common area lighting. The result is overall only a modest potential for additional energy savings, averaging about 10% of EUI.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

LAW Simulant Recipes for Evaluation of Real-Time, In-Line Monitoring Instruments

Statistically designed recipes were generated for evaluation of in-line instrumentation for the Real-Time In-Line Monitoring (RTIM) program in support of the Hanford Direct-Feed Low Activity Waste (DFLAW) program. The composition matrices were prepared based on Low Activity Waste (LAW) feed vector, melter feed, and Effluent Management Facility (EMF) feed information provided by the flowsheet integration modelling for the DFLAW portion of the Waste Treatment Plant (WTP) mission. These composition matrices were converted to recipes for the LAW feed using the approaches for LAW simulant recipes developed by Savannah River National Laboratory (SRNL). Recipes for the glass forming chemicals (GFCs) were developed based on expected mineral forms to be used to for each element to be added to the recipe.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Sr-induced dipole scatter in Ba x Sr 1– x TiO 3 : Insights from a transferable-bond valence-based interatomic potential

In order to design next-generation ferroelectrics, a microscopic understanding of their macroscopic properties is critical. One means to achieve an atomistic description of ferroelectric and dielectric phenomena is classical molecular dynamics simulations. Previously, we have shown that interatomic potentials based on the bond valence molecular dynamics method can be used to study structural phase transitions, ferroelectric domain nucleation, and domain wall migration in several perovskite oxides and fixed-composition binary and ternary alloys. Most modern devices, however, use variable-composition perovskite oxide alloys such as Ba x Sr 1– x TiO 3 (BST). Here, we extend our bond valence approach to BST solid solutions and, in so doing, show that the potential parameters for each element are transferable between materials with different x . Using this potential, we perform bond valence molecular dynamics simulations investigating the temperature and composition dependence of the lattice constants, Ti displacements, and ferroelectric polarization of BST and find that our predictions match experiments and first-principles theory. Additionally, based on a detailed analysis of local dipole distributions in rhombohedral BST, we demonstrate that substitution of Sr for Ba scrambles dipoles, reduces global polarization, and enhances the order-disorder character of the ferroelectric-paraelectric phase transition.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NEUTRINO-DRIVEN WINDS IN THE AFTERMATH OF A NEUTRON STAR MERGER: NUCLEOSYNTHESIS AND ELECTROMAGNETIC TRANSIENTS

We present a comprehensive nucleosynthesis study of the neutrino-driven wind in the aftermath of a binary neutron star merger. Our focus is the initial remnant phase when a massive central neutron star is present. Using tracers from a recent hydrodynamical simulation, we determine total masses and integrated abundances to characterize the composition of unbound matter. We find that the nucleosynthetic yields depend sensitively on both the life time of the massive neutron star and the polar angle. Matter in excess of up to 9 × 10{sup −3} M{sub ⊙} becomes unbound until ∼200 ms. Due to electron fractions of Y{sub e} ≈ 0.2–0.4, mainly nuclei with mass numbers A < 130 are synthesized, complementing the yields from the earlier dynamic ejecta. Mixing scenarios with these two types of ejecta can explain the abundance pattern in r-process enriched metal-poor stars. Additionally, we calculate heating rates for the decay of the freshly produced radioactive isotopes. The resulting light curve peaks in the blue band after about 4 hr. Furthermore, high opacities due to heavy r-process nuclei in the dynamic ejecta lead to a second peak in the infrared after 3–4 days.

79 ASTRONOMY AND ASTROPHYSICS↗

Phase field simulation of martensitic transformation in pre-strained nanocomposite shape memory alloys

We show in this paper how strain engineering alters the fundamental characteristic of a martensitic transformation (MT) and gives it a new set of properties including large quasi-linear elastic strain response with nearly vanishing hysteresis and low elastic modulus. The work is motivated and inspired by a recent experimental study on elastic and inelastic (transformation) strain matching in a pre-strained nano-composite with Nb nanowires embedded in a NiTi shape memory alloy matrix. In particular, we demonstrate by computer simulation that dislocations at Nb/NiTi interfaces produced by the pre-straining are responsible for the unprecedented properties. Microstructural evolution captured in the simulations reveals that local stress fields associated with the dislocations regulate the nucleation and growth of martensite, turning the otherwise sharp, strong first-order transition into a continuous, high-order like transition. The simulations predict that the stress-strain hysteresis and modulus of the composite decrease with increasing amount of pre-strain, which agrees well with the experimental measurement. This study suggests a design strategy by introducing non-uniform stress fields for enhanced properties of shape memory alloys.

36 MATERIALS SCIENCE↗

Study of cosmic ray events with high muon multiplicity using the ALICE detector at the CERN Large Hadron Collider

ALICE is one of four large experiments at the CERN Large Hadron Collider near Geneva, specially designed to study particle production in ultra-relativistic heavy-ion collisions. Located 52 meters underground with 28 meters of overburden rock, it has also been used to detect muons produced by cosmic ray interactions in the upper atmosphere. Here, we present the multiplicity distribution of these atmospheric muons and its comparison with Monte Carlo simulations. Our analysis exploits the large size and excellent tracking capability of the ALICE Time Projection Chamber. A special emphasis is given to the study of high multiplicity events containing more than 100 reconstructed muons and corresponding to a muon areal density rho(mu) > 5.9 m(-2). Similar events have been studied in previous underground experiments such as ALEPH and DELPHI at LEP. While these experiments were able to reproduce the measured muon multiplicity distribution with Monte Carlo simulations at low and intermediate multiplicities, their simulations failed to describe the frequency of the highest multiplicity events. In this work we show that the high multiplicity events observed in ALICE stem from primary cosmic rays with energies above 10(16) eV and that the frequency of these events can be successfully described by assuming a heavy mass composition of primary cosmic rays in this energy range. Furthermore, the development of the resulting air showers was simulated using the latest version of QGSJET to model hadronic interactions. This observation places significant constraints on alternative, more exotic, production mechanisms for these events.

43 PARTICLE ACCELERATORS↗

Designing Physicochemically‐Ordered Interphases for High‐Performance Composites

To enhance the mechanical properties of carbon fiber‐reinforced polymer composites, a physicochemical scaffold is designed incorporating microscopically architected chemically reactive nanofibers that act as a multiscale bridge between the carbon fibers and the matrix. Thermally activated nanofibers leverage their morphologically driven mechanochemical properties to form covalent bonds with adjacent polymer molecules, creating a co‐continuous network that dramatically enhances fiber‐matrix load transfer. By meticulously controlling the nanofiber architecture through variable surface area, functional group availability, and polymer chain alignment effects, the extent of covalent bonding between nanofibers and the matrix is manipulated ultimately resulting in improved carbon fiber‐matrix adhesion. Further, the concept was validated using polyacrylonitrile nanofibers within an acrylonitrile butadiene styrene matrix in a discontinuous carbon fiber‐reinforced composite system. Nanomechanical studies using atomic force microscopy and low‐field nuclear magnetic resonance spectroscopy confirmed immobilized, chemically transferred, and ordered nanostructures at the interphase. The resulting composites demonstrated ≈56% and ≈175% improvements in tensile strength and toughness, respectively, compared to composites without nanofiber. Comprehensive thermal, rheological, and X‐ray scattering analyses, along side all‐atomic molecular dynamics simulations, revealed the fundamental mechanisms behind these improvements in mechanical behavior. The versatility and efficacy of the approach have the potential to address longstanding interphase challenges in the composite industry.

36 MATERIALS SCIENCE↗

Dynamic Composition Determination in Heterogeneous Ensembles using Angular Autocorrelation Functions as Signatures

Signatures of heterogeneous ensembles composed of multiple types of random oriented particles are represented by the angular autocorrelation functions of the systems. These signatures are retrieved by averaging oversampled angular correlation functions calculated from high throughput X-ray diffraction patterns. Using a component signature matrix, the composition of the heterogeneous system will be directly calculated from the signature of the ensemble. This is the first attempt to determine dynamic composition of a heterogeneous ensemble by fluctuation X-ray scattering using the angular autocorrelation functions as signatures.

composition determination, angular correlation fun↗

Validation of numerical simulations of activation by neutron flux - 15038

The knowledge of the radionuclide content of radioactive waste is of utmost importance for safety and waste management reasons. Numerical simulations are used at EDF-CIDEN to anticipate the dismantling and the radioactive waste management. The activation scheme by neutron flux developed at EDF-CIDEN comprises four steps. First of all, a 3 dimensional description of the reactor, the chemical composition of each structure, and the neutron sources at nominal power rating conditions are used as the input data to simulate the neutron propagation and to generate a 3 dimensional multi energy group neutron flux distribution in nominal power rating conditions. Secondly, this output data is used with the chemical compositions (including impurities) and the history of the operating conditions to calculate the radiological inventory for each structure. Thirdly, according to the radioactive inventory of each component or sub-component, a waste classification can be made; the classification criteria are based on the levels of radioactivity and radiotoxicity of 143 radionuclides. Finally, comparisons between the calculated radioactive inventories and the results of radio-chemical analyses can be made. These comparisons are made with regards to the activation of 'standard' chemical elements (meaning radionuclides being perfectly modeled with no uncertainty about the chemical concentrations). The results, linked with 'standard' chemical elements, can be used to validate the calculation scheme, including the neutron propagation, the neutron activation and all the other associated simplified assumptions (geometry, history of irradiation, etc). For steel, activation of 'Fe' is retained, and for stainless steel, activation of 'Fe' 'Ni' are retained. Overall, the feedback from Chooz A (Pressurized Water Reactor) shows that numerical simulations produce a slight overestimation of 'Fe-55' and 'Ni-63'. The results linked with minor chemical elements or impurities allowed us to validate the use of the average measured compositions. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Composition dependent structural organization in trihexyl(tetradecyl)phosphonium chloride ionic liquid-methanol mixtures

This article reports results from the molecular dynamics simulations on the structural arrangement of the ions and molecules in the mixtures of trihexyl(tetradecyl)phosphonium chloride ([P{sub 666,14}{sup +}][Cl{sup −}]) ionic liquid (IL) and methanol (MeOH) over the entire composition range. Effects of composition on the charge and polarity orderings have been investigated via computation of X-ray scattering structure function, S(q), and by using a partitioning scheme proposed for such multi-component mixtures. Except for the neat methanol liquid, the total S(q) shows two peaks in its intermolecular region for all the mole-fractions. The lowest q peak is dominated primarily by anion-anion, cation-anion, and methanol-anion correlations. Our results signify that the methanol bulk structure, which predominantly has short-distance characteristic correlations and is governed by polar group of methanol, is retained for x{sub IL} ≤ 0.1. Then, the mixture goes through gradual structural changes from methanol-like to the IL-like for 0.1 < x{sub IL} ≤ 0.7. The dipolar interaction between methanol molecules weakens in this range, and the structural landscape of the mixture is steered by strong ion-ion, anion-methanol, and nonpolar interactions. The IL-like structural arrangement is virtually recovered for x{sub IL} > 0.7. At all the compositions studied, while the cation head groups are predominantly solvated by anions and subsequently by methanol molecules, the polar hydroxyl group of methanol is preferentially solvated by the anions. The radial distribution functions of selected pair of atomic species have also confirmed these observations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Conditions for forming composite carbon nanotube-diamond like carbon material that retain the good properties of both materials

Carbon nanotubes are of wide interest due to their excellent properties such as tensile strength and electrical and thermal conductivity, but are not, when placed alone on a substrate, well resistant to mechanical wear. Diamond-like carbon (DLC), on the other hand, is widely used in applications due to its very good wear resistance. Combining the two materials could provide a very durable pure carbon nanomaterial enabling to benefit from the best properties of both carbon allotropes. However, the synthesis of high-quality diamond-like carbon uses energetic plasmas, which can damage the nanotubes. From previous works it is neither clear whether the quality of the tubes remains good after DLC deposition, nor whether the DLC above the tubes retains the high sp{sup 3} bonding fraction. In this work, we use experiments and classical molecular dynamics simulations to study the mechanisms of DLC formation on various carbon nanotube compositions. The results show that high-sp{sup 3}-content DLC can be formed provided the deposition conditions allow for sidewards pressure to form from a substrate close beneath the tubes. Under optimal DLC formation energies of around 40–70 eV, the top two nanotube atom layers are fully destroyed by the plasma deposition, but layers below this can retain their structural integrity.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Phase Behavior and Salt Partitioning in Polyelectrolyte Complex Coacervates

Polyelectrolyte complexes are omnipresent both in nature and in the technological world, including nucleotide condensates, biological marine adhesives, food stabilizers, encapsulants, and carriers for gene therapy. However, the true phase behavior of complexes, resulting from associative phase separation of oppositely charged polyelectrolytes, remains poorly understood. Here in this study, we rely on complementary experimental and simulation approaches to create a complete quantitative description of the phase behavior of polyelectrolyte complexes that represents a significant advance in our understanding of the underlying physics of polyelectrolyte complexation. Experiments employing multiple approaches with model polyelectrolytes oppositely charged polypeptides poly(L-lysine) and poly(D,Lglutamic acid) of matched chain lengths led to phase diagrams with compositions of the complex and the supernatant that were in excellent agreement with simulation results. Contrary to the widely accepted theory for complexation, we found preferential partitioning of salt ions into the supernatant phase. Additionally, the salt partitioning into the supernatant phase was found to initially increase and then decrease on increasing the salt concentrations, manifesting as a distinct minimum in the salt partition coefficients. These trends were shown by simulations to be strongly influenced by the excluded volume interactions in the complex phase, which were not accounted for in their entirety in earlier theories. Finally, we believe the comprehensive data we present will be conducive to the development of an accurate physical theory for polyelectrolyte complexation with predictive capabilities.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗