Methods-A Potential-Dependent Thiele Modulus to Quantify the Effectiveness of Porous Electrocatalysts
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Wan, Charles Tai-Chieh↗
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Multiscale model based design of an energy–intensified novel adsorptive reactor process for the water gas shift reaction
In this work, an adsorptive reactor (AR) process is considered that can energetically intensify the water gas shift reaction (WGSR). To best understand AR process behavior, a multiscale, dynamic, process model is developed. This multiscale model enables the quantification of catalyst and adsorbent effectiveness factors within the reactor environment, obliviating the commonly employed assumption that these factors are constant. Simulations of the AR's alternating adsorption-reaction/desorption operation, using the proposed model, illustrate rapid convergence to a long-term periodic solution. The obtained simulation results quantify the influence of key operating conditions and design parameters (e.g., reactor temperature/pressure, W cat /F CO , W ad /F CO , F H2O /F CO ratios, and pellet size) on the AR's behavior. Finally, they also demonstrate, for pellet diameters used at the industrial scale, significant temporal and axial variation of the catalyst/adsorbent pellet effectiveness factors. Finally, the energetic intensification benefits of the proposed AR process over conventional WGSR packed-bed reactors are quantified.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Pore-Scale Transport Effects in Electrochemical CO 2 Reduction on Gold via Coupled Microkinetic-Transport Modeling
A pore-resolved modeling framework is developed to quantify how pore-scale transport affects the intrinsic microkinetics of CO 2 -to-CO on Au. A DFT-informed microkinetic model is coupled self-consistently to a Generalized-Modified Poisson–Nernst–Planck (GMPNP) transport description in a single, electrolyte-filled cylindrical pore, allowing local concentrations and potential to feed back into site-specific reaction rates. FIB-SEM is used to determine pore sizes within realistic electrode materials. Across pore diameters, d p = 10–6000 nm, the surface-averaged CO 2 reduction rate is systematically reduced relative to the ideal microkinetic baseline where mass transport is not accounted for; the effectiveness factor 𝜂 𝑠,CO 2 , which quantifies this ratio, decreases rapidly at more negative potentials and is about 1% near −1.0 V vs SHE due to reactant depletion. Spatial maps reveal pore-bulk alkalization that emerges at higher cathodic bias, with a small, near-wall pH dip due to electrostatic repulsion of hydroxide at the cathode interface. For a fixed aspect ratio L p /d p , narrower pores exhibit larger 𝜂 𝑠,CO 2 by shortening diffusion paths, whereas variations in the aspect ratio L p /d p play a secondary role. A dimensionless analysis (surface/bulk Damköhler numbers) delineates operating regimes. In conclusion, this work offers a concept for incorporating microkinetic models into homogenized porous-electrode models through effectiveness factors and pore-size distribution.
Au-catalyst↗
Evaluation of liquid cloud albedo susceptibility in E3SM using coupled eastern North Atlantic surface and satellite retrievals
The impact of aerosol number concentration on cloud albedo is a persistent source of spread in global climate predictions due to multi-scale, interactive atmospheric processes that remain difficult to quantify. We use 5 years of geostationary satellite and surface retrievals at the US Department of Energy (DOE) Atmospheric Radiation Measurement (ARM) eastern North Atlantic (ENA) site in the Azores to evaluate the representation of liquid cloud albedo susceptibility for overcast cloud scenes in the DOE Energy Exascale Earth System Model version 1 (E3SMv1) and provide possible reasons for model–observation discrepancies. The overall distribution of surface 0.2 % CCN concentration values is reasonably simulated, but simulated liquid water path (LWP) is lower than observed and layer mean droplet concentration (N d ) comparisons are highly variable depending on the N d retrieval technique. E3SMv1's cloud albedo is greater than observed for given LWP and N d values due to a lower cloud effective radius than observed. However, the simulated albedo response to N d is suppressed due to a correlation between the solar zenith angle (SZA) and N d created by the seasonal cycle that is not observed. Controlling for this effect by examining the cloud optical depth (COD) shows that E3SMv1's COD response to CCN concentration is greater than observed. For surface-based retrievals, this is only true after controlling for cloud adiabaticity because E3SMv1's adiabaticities are much lower than observed. Assuming a constant adiabaticity in surface retrievals as done in top-of-atmosphere (TOA) retrievals narrows the retrieved ln N d distribution, which increases the cloud albedo sensitivity to ln N d to match the TOA sensitivity. The greater sensitivity of COD to CCN is caused by a greater Twomey effect in which the sensitivity of N d to CCN is greater than observed for TOA-retrieved N d , and once model–observation cloud adiabaticity differences are removed, this is also true for surface-retrieved N d . The LWP response to N d in E3SMv1 is overall negative as observed. Despite reproducing the observed LWP–N d relationship, observed clouds become much more adiabatic as N d increases, while E3SMv1 clouds do not, associated with more heavily precipitating clouds that are partially but not completely caused by deeper clouds and weaker inversions in E3SMv1. These cloud property differences indicate that the negative LWP–N d relationship is likely not caused by the same mechanisms in E3SMv1 and observations. The negative simulated LWP response also fails to mute the excessively strong Twomey effect, highlighting potentially important confounding factor effects that likely render the LWP–N d relationship non-causal. N d retrieval scales and assumptions, particularly related to cloud adiabaticity, contribute to substantial spreads in the model–observation comparisons, though enough consistency exists to suggest that aerosol activation, drizzle, and entrainment processes are critical areas to focus E3SMv1 development for improving the fidelity of aerosol–cloud interactions in E3SM.
54 ENVIRONMENTAL SCIENCES↗
Health Physics Parameter Analysis for the Mars 2020 Launch
This report describes research into three health physics parameters used by Launch Safety (LS) for which the appropriate value, distribution, or applicability came into question during preparation of the Mars 2020 LS analysis. These parameters and associated issues include the Dose and Dose Rate Effectiveness Factor (DDREF) and its use in health effects calculations, a methodology for translating projected contamination per unit area into dose to aquatic and terrestrial biota, and plutonium transfer factors for use in ingestion pathway consequence analyses.
61 RADIATION PROTECTION AND DOSIMETRY↗
Fast estimation of reaction rates in spherical and non-spherical porous catalysts
Here we present a methodology for modeling multi-step reaction rates in porous catalyst particles for use in CFD-DEM and two fluid models. Single-step effectiveness factors based on a Thiele modulus, while useful, cannot accurately capture the cascading reaction systems common in high temperature vapor-phase chemical reactors like fluidized catalytic cracking units and catalytic biomass fast pyrolysis systems. Instead, multi-step effectiveness vectors derived from steady-state solutions to the governing reaction-diffusion equations are needed. Solutions for various catalyst shapes are presented, including spheres, cylinders, and prisms. Computational challenges inherent in repeated evaluation of reaction rates with diffusion limitations are discussed, and an efficient implementation based on pre-computed lookup tables is proposed and demonstrated on a simulation of a fluidized bed reactor. Open-source code is provided for the compilation of reaction rate tables for use in ODE, DEM, and two-fluid models.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Modeling Nanoscale Ohmics in Carbon Supports of Fuel Cell Cathodes
Here, reducing platinum (Pt) loading in polymer electrolyte fuel cells (PEFCs) while meeting performace requirements is critical to their widespread deployment. However, significant polarization losses manifest at higher current densities in cathodes with lower Pt content. The morphology of the carbon supports in PEFC cathodes affects the location of Pt deposition into the micropits or onto the surface of the carbon support, translating into different kinetic and transport resistances. In this work, we derive an agglomerate scale model that differentiates the sink terms for Pt on the surface and in the pits of carbon supports. We develop an approach to assess the impact of nanoscale ohmic resistance to Pt in the micropits arising from weakly ionic solution in the carbon support on PEFC performance. Effectiveness factors relating the actual reaction rate to the maximum reaction rate (had all the Pt been exposed) are derived and embedded into a one-dimensional catalyst layer model. Parameters in the catalyst layer model are tuned based on experimental local oxygen transport resistances. Subsequently, we estimate bounds for the micropore resistances based on geometric and physical arguments. Lastly, polarization curves are simulated to assess the effect of the micropore resistance in fully-humidified and oxygen-rich environments.
25 ENERGY STORAGE↗
Effective Pressure Law for the Intrinsic Formation Factor in Low Permeability Sandstones: EPL law for the formation factor
The effective pressure law for the intrinsic formation factor of low permeability sandstones from the Ordos Basin (northwest of China) was studied experimentally by measuring the electrical resistivity of brine saturated rock samples while cycling the pore and confining pressures, p p and p c . We used a 100,000 ppm NaCl solution so that the results could be directly interpreted in terms of the intrinsic formation factor F. The Response Surface method was used to construct a quadratic function of pp and pc fitting the experimental data, from which the coefficient α of the effective pressure law, p eff = p c – αp p , was determined. We found that the coefficient α generally had low values, mainly from 0.2 to 0.4, thus contradicting the theoretical prediction that α should be equal to 1 for scale-invariant properties, such as F, in linear elastic materials having a homogeneous solid matrix. Since the two underlying assumptions, linear elasticity and homogeneity of the solid matrix, are likely violated in reservoir rocks, we tried to assess their effects on α using simple analytical models, based on idealized geometries of the pore and solid phases. Analysis of these models suggests that non-linear elasticity associated with the formation of solid–solid contacts in the compressed rocks (e.g., during closure of rough cracks or crack-like pores along the grain boundaries), may be more effective in producing the low α values observed than inhomogeneity of the solid matrix.
58 GEOSCIENCES↗
Influence of Axial Power Distributions on Rod-to-wall Gap
In a scaled-down (3 x 3, 4 x 4, 5 x 5 or 6 x 6) rod bundle thermal hydraulic experiment, channel walls were often applied to surround the experimental rod bundle and provide a hydraulic flow boundary for the experiments. However, in the actual PWR (Pressurized Water Reactor), there are no walls surrounding the rod bundle fuel assembly. These non-representative walls can lead to non-prototypical conditions in the rod bundle experiments. There are several researches about the wall effects in rod bundle experiments. Based on hydraulic consideration, Zang developed a wall effect factor by subchannel analysis method to investigate the wall effects of different scale rod bundles. He did not pay attention to the wall effects in thermal aspects. Li studied the wall effects of different scale rod bundles of tight arrangement spiral-fin fuel assembly by CFD. The existing researches mostly focus on the wall effects of different scale rod bundles. There are very few, if any at all, studies focus on how to avoid or minimize wall effects through proper experimental design by adjusting the rod-to-wall gap (the gap between the channel wall and outer rod wall) for rod bundles of various scales. In addition, the axial power distribution is different in different periods of the life cycle in the PWR core. For example, it usually is outlet peak power distribution in the axial direction at the beginning of life span. However, it may turn to the inlet peak power distribution when the control rods are pulled out from the high burn up of fuel in the reactor core. Both flow dynamics and heat transfer mechanism change depending on various axial power distributions. Subsequently, it is important to study the impacts of the wall effects on flow and heat transfer with different axial power distributions in rod bundle experiments. That is, in the evaluation of rod-to-wall gap in rod bundle experiments, the influence of axial power distributions should be examined. In this paper, the rod-to-wall gap was calculated in axially uniform and non-uniform power, including inlet peak, cosine, and exit peak heat flux distributions. The rod-to-wall gap calculation results were then compared with respect to two different criterion: the average fluid temperature and the maximum wall temperature criterion, to study the influence of axial heat flux profile on radial thermal distribution.
22 GENERAL STUDIES OF NUCLEAR REACTORS↗
The Effect of Environmental Factors on Total Arsenic Accumulation in Sarcodia suiae, Rhodophyta
Little is known about the effects of environmental factors on total arsenic (TAs) accumulation in marine Rhodophyta. The effects of five environmental factors (temperature, light intensity, pH, exposure duration, and phosphate) at various As(III) concentrations were investigated in Sarcodia suiae. The highest TAs accumulations were recorded at 25°C, a luminance of 80 µmol photons m{sup −2} s{sup −1}, and a pH of 8. TAs uptake increased significantly over time. However, a higher phosphate concentration reduced TAs accumulation. These data show that the extent of TAs accumulation depends on various environmental factors. Hence, our results suggest a potential in arsenic recovery process in wastewater treatments. S. suiae may provide a new means of reducing levels of arsenic in contaminated water and may be used as a potential Rhodophyta model for investigating other types of heavy metal pollution in future.
54 ENVIRONMENTAL SCIENCES↗
Tolerance Factor and Cooperative Tilting Effects in Vacancy-Ordered Double Perovskite Halides
Abstract not provided
Maughan, Annalise E.↗
Nucleon form factors in dispersively improved chiral effective field theory: Scalar form factor
We propose a method for calculating the nucleon form factors (FFs) of $G$-parity-even operators by combining Chiral Effective Field Theory ($\chi$EFT) and dispersion analysis. The FFs are expressed as dispersive integrals over the two-pion cut at $t > 4 M_\pi^2$. The spectral functions are obtained from the elastic unitarity condition and expressed as products of the complex $\pi\pi \rightarrow N\bar N$ partial-wave amplitudes and the timelike pion FF. $\chi$EFT is used to calculate the ratio of the partial-wave amplitudes and the pion FF, which is real and free of $\pi\pi$ rescattering in the $t$-channel ($N/D$ method). The rescattering effects are then incorporated by multiplying with the squared modulus of the empirical pion FF. The procedure results in a marked improvement compared to conventional $\chi$EFT calculations of the spectral functions. We apply the method to the nucleon scalar FF and compute the scalar spectral function, the scalar radius, the $t$-dependent FF, and the Cheng-Dashen discrepancy. Higher-order chiral corrections are estimated through the $\pi N$ low-energy constants. Results are in excellent agreement with dispersion-theoretical calculations. We elaborate several other interesting aspects of our method. The results show proper scaling behavior in the large-$N_c$ limit of QCD because the $\chi$EFT includes $N$ and $\Delta$ intermediate states. The squared modulus of the timelike pion FF required by our method can be extracted from Lattice QCD calculations of vacuum correlation functions of the operator at large Euclidean distances. Our method can be applied to the nucleon FFs of other operators of interest, such as the isovector-vector current, the energy-momentum tensor, and twist-2 QCD operators (moments of generalized parton distributions).
1=Nc expansion↗
Effect of Saccharide and Alditol Additives on Uniaxial Tensile Behavior of Gellan Films
The uniaxial tensile behavior of gellan films containing saccharides or alditols was examined to elucidate the plasticizing effect of these additives. Five saccharides as well as two alditols were used. The films were tested after removal of water as far as possible. The tensile modulus decreased as the content of the additives increased, suggesting apparent plasticizing effect of the additives. The plasticizing effect was discussed referring the glass transition temperature instead of the melting point of the additives, assuming the additives were in the “supercooled” liquid state even below the melting point. Since some additives showed similar values of tensile modulus regardless of whether the additive was in the solid state or in the liquid state, a blending law of the moduli was proposed to explain the apparent plasticizing effect. On the other hand, it was found that xylitol and two monosaccharides glucose and fructose acted as true plasticizers. The effective factor was attributed to the solubility of these additives to the gellan matrix. A relationship between the profile of the stress–strain curve and the plasticizing effect was also proposed.
36 MATERIALS SCIENCE↗
A New Directional Canopy Emissivity Model Based on Spectral Invariants
A new directional canopy emissivity model (CE-P) based on spectral invariants is proposed in this study. First, we prove the existence of the spectral invariant properties in the thermal infrared (TIR) band using a Monte Carlo model. Based on it, the equation of the new model is derived from the perspective of absorption. In this expression, single-scattering and multiscattering effects are separated analytically in the TIR band. We find that the overall contribution of multiple scatterings is less than 0.005 when the component emissivities are over 0.90, and the overall contribution decreases with increasing leaf or soil emissivity. Furthermore, the new model can avoid the logical difficulty encountered when using the traditional cavity effect factor to simulate the emissivity of a sparse vegetation canopy. The results of 4SAIL and Discrete Anisotropic Radiative Transfer (DART) are selected to do cross validation. The CE-P can achieve a high accuracy compared with 4SAIL and DART, with an absolute bias less than 0.002 when the leaf (soil) emissivity is equal to 0.98 (0.94). Four widely used analytical models are selected for comparison. The resulting accuracies of these models are ordered from CE-P to REN15, FR97, FR02, and VALOR96 with the most serious error up to 0.002, 0.002, 0.007, 0.013, and 0.014, respectively. Finally, three main conclusions are obtained through the sensitivity analysis: the multiscattering between vegetation and the background can be ignored when the leaf (soil) emissivity is no less than 0.94 (0.90), the second and higher order scattering within the vegetation can also be ignored when the leaf (soil) emissivity is no less than 0.94 (0.90), and the single-scattering effect within the canopy should be considered which can be calculated using three view factors.
58 GEOSCIENCES↗
Simulated effect of edge plasma density parameters on lower hybrid wave scattering in EAST
The incorporation of lower hybrid (LH) wave spectrum broadening in the poloidal wavenumber (k θ ) space at the last close field surface (LCFS) is reported to lead to better agreement of the modeled LH wave current profile with the experimental results [Baek et al., Nucl. Fusion 61, 106034 (2021)]. To further understand its underlying mechanism and find the possible influence factors, effects of wave scattering caused by drift-wave type density fluctuation on the probability distribution of the LH wave polar refractive index (N θ ) at the LCFS are studied under density parameters in the scrape-off-layer. According to a scattering model [P. T. Bonoli and E. Ott, Phys Fluids 25(2), 359–375 (1982)], scattering probability and scattering angle distribution are two main factors that determine the degree of spectral broadening. Studies presented here show that the total scattering probability increases first and then decreases as the wave propagates toward a smaller normalized radius of poloidal magnetic flux (ρ). The degree of spectral broadening is found to depend on the density and density fluctuation together by changing the intensity and a proportion of the geometrical optics approximation term and the E×B drift term in the scattering model. Additionally, the fluctuation correlation length can significantly modify the probability distribution of N θ at the LCFS, which is found to significantly change the LH wave current profile.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Supporting cost-effective watershed management strategies for Chesapeake Bay using a modeling and optimization framework
Extensive efforts to adaptively manage nutrient pollution rely on Chesapeake Bay Program’s (Phase 6) Watershed Model, called Chesapeake Assessment Scenario Tool (CAST), which helps decision-makers plan and track implementation of Best Management Practices (BMPs). We describe mathematical characteristics of CAST and develop a constrained nonlinear BMP-subset model, software, and visualization framework. This represents the first publicly available optimization framework for exploring least-cost strategies of pollutant load control for the United States’ largest estuary. The optimization identifies implementation options for a BMP subset modeled with load reduction effectiveness factors, and the web interface facilitates interactive exploration of >30,000 solutions organized by objective, nutrient control level, and for ~200 counties. We assess framework performance and demonstrate modeled cost improvements when comparing optimization-suggested proposals with proposals inspired by jurisdiction plans. Stakeholder feedback highlights the framework’s current utility for investigating cost-effective tradeoffs and its usefulness as a foundation for future analysis of restoration strategies.
54 ENVIRONMENTAL SCIENCES↗
Epidemiologic Study of One Million U.S. Radiation Workers and Veterans
The single most important question in radiation epidemiology is determining the level of health risks associated with radiation exposures that occur gradually over time. The study of one million early U.S. radiation workers and veterans has been designed to provide information on risk following chronic exposures by focusing on occupational groups with differing radiation exposure patterns, including intakes of radionuclides. The cost-efficient study builds on the investments made and foundations laid by investigators and government agencies over the past 30-40 years, which have established early worker cohorts that can now provide answers to questions on the lifetime human health risks associated with low-level radiation exposures. Within the overall goal of the epidemiologic study of one million U.S. radiation workers and veterans, this project had a total of nine specific aims which included studies of six populations for multiple endpoints including cancer overall mortality, leukemia and non-cancer mortality. The six populations included: Mound, Ohio, workers exposed to polonium, tritium and plutonium; nuclear power plant workers within the Landauer dosimetry and Nuclear Regulatory Commission data files; industrial radiographers; Mallinckrodt uranium workers; uranium workers who linked with the US Renal Data System; and nuclear weapons test participants. Over 400,000 workers and atomic veterans are included in these populations, with vital status being determined and analyses of all causes of death undertaken. A critical, integral component of the studies has been comprehensive evaluations of dosimetry involving, in many cases, complex dose reconstructions, and assessments of uncertainties. The work has also involved development of state-of-the art statistical approaches and modeling. All nine aims were accomplished successfully, resulting in publication of two NCRP documents, 13 literature papers, numerous Boice Reports in Health Physics News and many presentations of the work at scientific meetings. Furthermore, recommendations have been developed for an approach to integrate epidemiologic observations with radiation biology for risk assessment and biological models of radiation effect. The results of this project, as well as ongoing epidemiology studies of US radiation workers and veterans, are providing much-needed insights into complex issues regarding cancer and non-cancer health risks from low dose irradiation, how to apply a "dose and dose rate effectiveness factor" to scale the risks from the A-bomb survivor data to current occupational and environmental circumstances, and how to evaluate risk following intakes of radioactive substances. In addition to application to radiation workers, the results of the studies can provide guidance as society debates the role of nuclear energy and deals with nuclear waste, threats of terrorist attacks with nuclear/radiological devices, the remarkable increase in medical exposures to CT scans and nuclear imaging, and to NASA as radiation protection for astronauts on long-duration mission beyond low-Earth orbit is planned.
61 RADIATION PROTECTION AND DOSIMETRY↗