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At least 1,513 records · Page 84

Machine learning assisted bayesian inference of mix and hot-spot conditions in NIF implosions

Experiments on the National Ignition Facility (NIF) have provided clear evidence of ablator material mixing into the Hot-Spot, leading to degraded performance. However, inferring the amount of mix and Hot-Spot conditions from typical experimental observations (e.g. x-ray spectra and images) is highly challenging. Here, we have developed an analysis method that utilizes machine learning assisted Bayesian inference to find the probability distributions of the Hot-Spot and mix conditions. This approach uses a neural network, trained on an idealized 2-dimensional representation of the Hot-Spot and mix distribution, and Bayesian inference to find the statistical distributions of Hot-Spot conditions that provide a match with observations. We have tested this method with synthetic data from simulations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Dynamics and growth rate implications of ribosomes and mRNAs interaction in E. coli

Understanding how cells grow and adapt under various nutrient conditions is pivotal in the study of biological stoichiometry. Recent studies provide empirical evidence that cells use multiple strategies to maintain an optimal protein production rate under different nutrient conditions. Mathematical models can provide a solid theoretical foundation that can explain experimental observations and generate testable hypotheses to further our understanding of the growth process. In this study, we generalize a modeling framework that centers on the translation process and study its asymptotic behaviors to validate algebraic manipulations involving the steady states. Using experimental results on the growth of E. coli under C-, N-, and P-limited environments, we simulate the expected quantitative measurements to show the feasibility of using the model to explain empirical evidence. Our results support the findings that cells employ multiple strategies to maintain a similar protein production rate across different nutrient limitations. Moreover, we find that the previous study underestimates the significance of certain biological rates, such as the binding rate of ribosomes to mRNA and the transition rate between different ribosomal stages. Furthermore, our simulation shows that the strategies used by cells under C- and P-limitations result in a faster overall growth dynamics than under N-limitation. In conclusion, the general modeling framework provides a valuable platform to study cell growth under different nutrient supply conditions, which also allows straightforward extensions to the coupling of transcription, translation, and energetics to deepen our understanding of the growth process.

59 BASIC BIOLOGICAL SCIENCES↗

Statistical chronometry of Meteorites: II. Initial abundances and homogeneity of short-lived radionuclides

Astrophysical models of planet formation require accurate radiometric dating of meteoritic components by short-lived (Al-Mg, Mn-Cr, Hf-W) and long-lived (U-Pb) chronometers, to develop a timeline of such events in the solar nebula as formation of Ca-rich, Al-rich Inclusions (CAIs), chondrules, planetesimals, etc. CAIs formed mostly around a time (“t=0”) when the short-lived radionuclide 26 Al (t 1/2 = 0.72 Myr) was present and presumably homogeneously distributed at a known level we define as ( 26 Al/ 27 Al) SS = 5.23 × 10 -5 . The time of formation after t=0 of another object can be found by determining its initial ( 26 Al/ 27 Al) 0 ratio and comparing it to ( 26 Al/ 27 Al) SS . Dating of meteoritic objects using the Mn-Cr or Hf-W systems is hindered because the abundances ( 53 Mn/ 55 Mn) SS and ( 182 Hf/ 180 Hf) SS at t=0 are not known precisely. To constrain these quantities, we compile literature Al-Mg, Mn-Cr, Hf-W and Pb-Pb data for 13 achondrites and use novel statistical techniques to minimize the discrepancies between their times of formation across these systems. We find that for ( 53 Mn/ 55 Mn) SS = (7.80±0.36)×10 -6 , ( 182 Hf/ 180 Hf) SS = (10.41 ± 0.12) × 10-5, t SS = 4568.65 ± 0.10 Myr, and a 53 Mn half-life of 3.98 ± 0.22 Myr, these four free parameters make concordant 18 formation times recorded by the different systems in all six known volcanic achondrites (the quenched angrites D’Orbigny, Sahara 99555, Northwest Africa 1670; the psuedo-eucrites Asuka 881394 and Ibitira; and the basaltic achondrite Northwest Africa 7325). These parameters also make concordant the ages derived for chondrules from CB/CH achondrites, formed simultaneously in an impact. The other seven achondrites are not quite concordant, but are plutonic angrites or ‘carbonaceous achondrites’ for which simultaneous closure of the isotopic systems might not be expected. Our findings provide very strong support for homogeneity of 26 Al, 53 Mn, and 182 Hf in the solar nebula, and our approach offers a path for more precise chronometry

79 ASTRONOMY AND ASTROPHYSICS↗

Tuning successive linear programming to solve AC optimal power flow problem for large networks

Successive linear programming (SLP) is a practical approach for solving large-scale nonlinear optimization problems. Alternating current optimal power flow (ACOPF) is no exception, particularly the large size of real-world networks. However, in order to achieve tractability, it is essential to tune the SLP algorithm presented in the literature. This paper presents a modified SLP algorithm to solve the ACOPF problem, specified by the U.S. Department of Energy’s (DOE) Grid Optimization (GO) Competition Challenge 1, within strict time limits. The algorithm first finds a near-optimal solution for the relaxed problem (i.e., Stage 1). Then, it finds a feasible solution in the proximity of the near-optimal solution (i.e., Stage 2 and Stage 3). The numerical experiments on test cases ranging from 500-bus to 30,000-bus systems show that the algorithm is tractable. Here the results show that our proposed algorithm is tractable and can solve more than 80% of test cases faster than the well-known Interior Point Method while significantly reduce the number of iterations required to solve ACOPF. The number of iterations is considered an important factor in the examination of tractability which can drastically reduce the computational time required within each iteration.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Thermal and solubility effects on fault leakage during geologic carbon storage

Geologic carbon storage (GCS) is a promising method for reducing anthropogenic CO 2 emissions to the atmosphere. To safely deploy GCS in the field, it is necessary to assess risks and the effect of uncertainty on safe storage. The effect of uncertainty can be quantified using batches of simulations, but the high computational costs of high-resolution simulations necessitate use of reduced-order models (ROMs). Previous work involves ROMs for quantifying the risk of different potential leakage paths from storage reservoirs to shallow formations. However, previous studies on development of fault-leakage ROMs have limited numbers of uncertain parameters and do not explicitly examine impacts of CO 2 solubility and thermal stresses on fault reactivation, which can generate high-permeability pathways and compromise CO 2 storage. Here, we analyze an ensemble of simulations considering CO 2 leakage from a storage reservoir to a shallow aquifer through a fault while varying a number of uncertain parameters related to thermo-hydro-mechanical properties and CO 2 injection. We show the effects of solubility on: free-phase CO 2 -leakage rates, brine-leakage rates, and poroelastic fault destabilization. We find that CO 2 solubility is more important for estimating free-phase CO 2 -leakage rates compared to brine-leakage rates or poroelastic fault destabilization. We also find that thermal stresses and overpressures have different spatial distributions within the fault, indicating that the spatial variability of overpressures due to variation in flow parameters does not necessarily make the spatial variability of thermal stresses negligible. We suggest the use of the CO 2 phase-change path as a variable in future fault-leakage ROMs.

03 NATURAL GAS↗

Feasibility of FDEM cross-dipole and TDEM loop sources for monitoring CO 2 at the Kemper CarbonSAFE site

Electromagnetics has been shown to be a viable tool to monitor CO 2 plumes embedded in saline reservoirs. However, the majority of studies focus on measuring the electric field, which requires cumbersome equipment in the field and it is difficult to install permanent measurement stations. Magnetic field receivers offer an opportunity to reduce the form factor of the survey and increase the mobility by utilizing upcoming technologies, such as drones. We explore the use of frequency-domain electric dipole sources, and timedomain loops with a focus on measuring the secondary magnetic field at the surface for a conceptual injection scenario based on the Kemper CarbonSAFE site. We find that electric dipole sources give a response above the sensitivity of current sensor technology and, therefore, be a viable tool for CO 2 monitoring. The time domain loop source does provide fields that are useful for determining the location of the CO 2 plume, however the field magnitude is below the sensitivity of the current generation of instruments. To explore the use of a potential borehole receiver we generate a map of the magnetic field at depth to explore potential borehole placement for monitoring efforts. Finally, we limit the spatial extent of the electric dipole survey to a single parcel of land to help understand how the fields change with survey geometry. We find that the shape of the secondary fields change slightly with the small transmitter, but are still measurable provided that the cultural noise at the site is low. Thus, we conclude that at the Kemper site a frequency-domain cross-dipole source with magnetometer receivers is suitable to monitor the expansion of the CO 2 plume in the saline reservoir, even with a limited transmitter footprint on the surface.

58 GEOSCIENCES↗

Analytical solution for partial heating on the exterior of the pipe with application to measuring fluid flow rate

An analytical model using Green’s functions for partial external heating of a pipe is developed, which results in an exact mathematical solution for the radial and axial temperature distribution in the pipe wall. Partial heating consists of a constant heat flux function imposed over a small section of the exterior of a pipe and for a limited time duration. The solution comprises steady-state and transient parts, and an algebraic identity is used to decrease the number of summation terms in the slowly-converging steady- state part. Intrinsic verification principles are used to verify the solution. As an example application, this transient solution is applied toward the development of a simple, noninvasive method for in-field measurement of the flow rate in pipes. Furthermore, to simulate this application, a pulse of energy is imposed to the wall of the pipe, and the developed mathematical solution is used to find the flow rate of the fluid inside the pipe. An optimal experiment is designed to find the best measurement location and time.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Molecular dynamics simulations of energy accommodation between gases and polymers for ultra-low thermal conductivity insulation

Determining the energy accommodation between gases and solids is essential to developing porous thermal insulation materials with ultra-low effective thermal conductivity that reduce energy use, greenhouse gas emissions, and fossil fuel consumption. The energy accommodation coefficients of most gases, however, have been rarely studied, especially with respect to solids that have relatively high thermal resistivity, e.g., polymers. Here, by using all-atom nonequilibrium molecular dynamics simulations, we reveal the accommodation coefficients of He, Ar, N 2 , and O 2 with polymers, mainly polystyrene. We find that their values are around 0.51, 0.72, 0.79, and 0.90, respectively, suggesting a critical reexamination of the commonly used theoretical maximum value of 1. We have also conducted experiments and validated the value for air, which is about 0.81. Such a change in accommodation coefficients can lead to a reduction of about 70%, 50%, 35%, and 20% in the thermal conductivity of He, Ar, N 2 , and O 2 gases in nano pores (below 100 nm) or at low pressures (below 1 millibar). With these new accommodation coefficients, we find that in a 10 nm pore with ambient pressure at 300 K, the gas thermal conductivity of He, Ar, N 2 , and O 2 in porous polystyrene can be as low as 9.7 × 10 –4 , 3.4 × 10 –4 , 7.3 × 10 –4 , and 8.5 × 10 –4 W·m –1 ·K –1 , respectively, which are two to three orders of magnitude lower than their bulk values, promising higher thermal resistivity of insulation materials. This work reveals the fundamental energy exchange between gases and polymers, providing important guidance for designing high-performance thermal insulation materials for various applications.

36 MATERIALS SCIENCE↗

Microbubble dynamics and heat transfer in boiling droplets

Dissipating large heat fluxes from a surface is critically important in numerous industrial and natural applications. Boiling based spray cooling and surface texturing are two of the most promising methods being investigated to address this problem. Although our understanding on these topics has significantly improved over past decades, critical gaps remain in the knowledgebase stymieing the realization of their full potential. As an example, while bubble growth in pool boiling have been investigated in detail, comparatively little is known about how the bubbles evolve inside boiling drops. In the present work, we have investigated for the first time, the microbubble dynamics inside water droplets boiling on superhydrophilic textured substrates using high-speed X-ray phase contrast imaging (XRPCI). Our observations show that the transient bubble density variation follows similar characteristics irrespective of the texture spacing at a given surface temperature. For an example microstructure, we found that the number of discrete bubbles on the surface decreases as temperature is increased although their growth rate increases. Here, we observe that bubble growth is highly non-uniform during the lifetime of a drop on the surface. Initially, bubbles grow under diffusion-limited regime, but at later times they grow as ~t 1.45 due to combined effects of coalescence and evaporation. In some conditions, we found that bubbles shrink dramatically af- ter the initial growth spurt presumably due to severe quenching of the surface, and migration of bubbles on the surface. Using the bubble sizes, for the first time we analyzed the heat flux removed by a single bubble and also by all the bubbles at a given time. We find that the highest dissipation through latent- heat component (~600 W/cm 2 ) occurs just in the beginning and thereafter it decreases. We expect that our findings and the analysis would guide further work on the topic and will aid in the overarching goal of engineering surfaces that are more efficient in boiling heat transfer.

42 ENGINEERING↗

Parametric study of operating conditions of an SO 2 -depolarized electrolyzer

Large-scale hydrogen generation is needed to satisfy both existing commercial demands and the realization of a hydrogen economy. The hybrid sulfur cycle has the potential to meet this goal without the use of fossil fuels. The ability to model and predict how the electrolyzer step of the cycle is affected by independent and interdependent variables is vital to maximizing the efficiency of the overall cycle. Herein, we report that our parametric study of the SO 2 -depolarized electrolyzer, representing one half of the overall reaction cycle, has identified desirable conditions and will help guide further development for operation that will achieve the benchmarks for economic feasibility. We discuss the interactions among the inlet flow rates, applied current, and cell temperature and pressure, on the resulting cell voltage and acid concentration in the liquid product stream. For example, we find that using a sulfonated polybenzimidazole (s-PBI) membrane and a platinum catalyst, a constant current density of either 0.5 A cm -2 , 0.75 A cm -2 , or 1 A cm -2 with an acid concentration of 65 wt% H 2 SO 4 can be produced at a cell voltage of 0.59 V, 0.63 V, and 0.67 V, respectively, by maintaining a cell temperature of 130 °C, a pressure of 2 bar, and a water-to-SO 2 stoichiometry of 2.77. Finally, we discuss directions for future research based on the findings in this manuscript.

08 HYDROGEN↗

An investigation of the physical and chemical changes of Pd nanoparticles on carbon supports in response to the release of hydrogen from aqueous formate solutions

Palladium nanoparticles on carbon supports (Pd/C) are effective for catalyzing hydrogen release from aqueous formate solutions but typically suffer from a gradual decrease of activity. This study finds two primary factors influencing activity: (i) the number of available surface Pd sites, and (ii) metal-support interactions which depend on the nature of the C support. We propose that the Pd/C catalyst is structure insensitive and undergoes Ostwald ripening to yield an active ‘conditioned’ catalyst with dispersion plateauing between ca. 15–20 %. Contrary to earlier studies, in-situ XANES experiments show that PdO is not an active catalyst for formate dehydrogenation. Calcination of Pd/C before dehydrogenation increases the catalytic activity which suggests a beneficial, albeit temporary, modification of the metal support interaction. N-containing supports minimize nanoparticle growth and also increase activity through a metal-support interaction. In conclusion, these findings advance our understanding of catalyst evolution and stability in formate dehydrogenation systems.

Formate dehydrogenation↗

Environmental photosensitizers can exhibit enhanced actinic absorption in microhydrated clusters compared to solution

Brown carbon chromophores at environmental air-water interfaces often act as photosensitizers that absorb sunlight and subsequently transfer energy to nearby molecules, initiating a wide variety of chemical reactions. Despite their importance to understanding daytime chemistry at these airwater interfaces, little is known about the role of the solvation environment on the photophysical properties of these photosensitizers. In this work, we present a joint experimental-theoretical study of the vibrational and photophysical properties of microhydrated protonated and deprotonated 4-benzoylbenzoic acid (4-BBA), a key model system for environmental photosensitizers. We find that for protonated 4-BBAH + ∙(H 2 O) 0-1 , representing photosensitizers in very acidic conditions, a single bright state dominates the UV-Vis spectrum between 280 and 400 nm. Comparing the experimental UV-Vis spectra and quantum chemistry-predicted spectra of 4-BBA + ∙(H 2 O) 0-2 , we find that the degree of microhydration has little effect on the UV-Vis spectra or the orbitals of the dominant feature. For deprotonated 4-BBA ‒ , representing photosensitizers in basic conditions, quantum chemistry calculations predict that the UV-Vis spectra are ~3x weaker in intensity than the brightest 4-BBAH + ∙(H 2 O) 0-1 features and were not observed experimentally. Quantum chemistry calculations predict one dominant UV-Vis feature is present in the spectra of 4-BBA ‒ ∙(H 2 O) 0-2 , which exhibit minor shifts with degree of microhydration. While 4-BBA in bulk solution over a range of pH values has relatively weak absorption within the solar actinic region, we show that microhydrated 4-BBA has bright transitions within the actinic region. This indicates that the complex structure of environmental air-water interfaces can shift the absorption maximum of photosensitizers into the actinic region for enhanced absorption of sunlight and subsequent enhancement of photosensitizer-driven reactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Natural deep eutectic solvents (NADES) assisted deconstruction of oilcane bagasse for high lipid and sugar recovery

In a novel approach, metabolically engineered sugarcane “Oilcane” has been investigated for fractionation of lipid and cellulose-rich pulp, using certain Natural deep eutectic solvents (NADES). The exploration of eco- friendly solvents are at the forefront of harnessing the biofuel potential of modern bioenergy crops. For this, six combinations of NADES were prepared using choline chloride (ChCl) as HBA and lactic acid (LA), oxalic acid (OA) and glycerol (Gly) as HBD and were further explored for pretreatment of oilcane bagasse in a molar ratio of 1:1 and 1:2. The impact of NADES ratio, biomass loading (10–50%), residence time (1–2 h), and temperature (90–140 °C) were evaluated for delignification, lipid content, sugar release after enzymatic hydrolysis. The finding demonstrated that under the optimal condition of ChCl: LA (1:2 molar ratio), 140 °C with 2 h retention time, the lipid content in the pre-treated substrate was increased to 2.5-fold (~8% w/w) and > 80% glucose yield was achieved after 72 h of hydrolysis of pre-treated bagasse. High solid loading (~50%) during pretreatment resulted in a similar glucose yield. Furthermore, recycling studies demonstrated that nearly 95 to 98% NADES could be recycled after each pretreatment for up to five consecutive cycles without any significant loss in chemical structure as confirmed by 1 H NMR and FT IR. FT IR and XRD analyses of native and pre-treated biomass were performed to visualize the morphological changes during NADES pretreatment and their impact on sugar yield. The findings of the study may be used to establish NADES-based biorefinery for the valorization of lipids, and carbohydrates for fuels and chemicals production.

09 BIOMASS FUELS↗

Assessing the cost-effectiveness of carbon neutrality for light-duty vehicle sector in China

China’s progress in decarbonizing its transportation, particularly vehicle electrification, is notable. However, the economically effective pathways are underexplored. To find out how much cost is necessary for carbon neutrality for the light-duty vehicle (LDV) sector, this study examines twenty decarbonization pathways, combining the New Energy and Oil Consumption Credit model and the China-Fleet model. We find that the 2060 zero-greenhouse gas (GHG) emission goal for LDVs is achievable via electrification if the battery pack cost is under CNY483/kWh by 2050. However, an extra of CNY8.86 trillion internal subsidies is needed under pessimistic battery cost scenarios (CNY759/kWh in 2050) to eliminate 246 million tonnes of CO 2 -eq by 2050 ensuring over 80% market penetration of battery electric vehicles (BEVs) in 2050. Moreover, the promotion of fuel cell electric vehicles is synergy with BEVs to mitigate the carbon abatement difficulties, decreasing up to 34% of the maximum marginal abatement internal investment.

54 ENVIRONMENTAL SCIENCES↗

Deployment Pathways for Long Duration Energy Storage

We apply a least-cost generation expansion model of the continental United States to assess how optimal investments in long-duration energy storage (LDES) technologies are impacted by changes in system generation portfolios and technology costs, assessing 369 capacity expansion scenarios in total. The expansion model considers 8,760 h of chronological operations for the entire target year, 2040. We find that low-cost LDES technologies can reduce generation investments and system costs. Specifically, once the costs for 24- and 100-h storage reach $38/kWh and $14/kWh, respectively, substantial deployments are observed. The distribution of storage investments across durations is strongly influenced by the system generation portfolio. We also demonstrate that a high-fidelity temporal representation is required to capture the value of LDES in generation expansion. Finally, we conduct a regression analysis of our capacity expansion results and find that LDES deployments are positively correlated with the combined wind and solar capacity share and negatively correlated with peaking and baseload shares.

Levin, Todd↗

A molecular dynamics study of collisional heat transfer to nanoclusters in the gas phase

Nanoclusters in the gas phase grow by condensation and coagulation, which heat up nanoclusters, creating thermal non-equilibrium with the surrounding gas. The extent of non-equilibrium for nanoclusters is dependent upon the rate of heating relative to the rate of cooling brought about by nanocluster-gas molecule collisions, hence the latter process plays an important role in nanocluster energy evolution during growth. We apply molecular dynamics simulations to investigate heat transfer between metal nanoclusters and gas molecules relevant to high temperature aerosol systems. In analysis, we first define a thermal reemission coefficient (TRC), which is a correction factor for the portion of energy possessed by reemitted gas molecules after collision. Here, the TRC differs from the thermal accommodation coefficient (TAC), which is a correction factor for the maximum possible energy transfer rate from nanoclusters to gas molecules based on the diffusive collision model. We find the TRC is insensitive to nanocluster size but is affected by the nanocluster to gas temperature ratio and the nanocluster to gas atomic mass ratio. Comparison to the traditionally-defined TAC shows that the TAC is insensitive to temperature, a phenomenon that has been widely indicated in literature but not quantitatively explained. We show how the temperature insensitivity of the TAC arises because of the manner in which TRCs vary with both nanocluster and gas temperature, i.e. the manner in which the reemitted gas molecule energy from a surface varies with the temperature of that surface relative to that of the gas. In addition, while calculations ultimately reveal temperature insensitive TACs and justify their continued use in modeling gas-phase heat transfer, we argue that the TRC is more appropriate to calculate a priori in analyzing simulations; it is physically more realistic to first introduce a correction factor solely for the energy of reemitted gas molecules after a collision (as TRCs) instead of a correction factor applying to both the reemission energy and the initial energy (as TACs), as the latter is exactly calculable and independent of nanocluster properties. In line with prior work, for monoatomic gases we find the TAC decreases as the nanocluster to gas atomic mass increases, approaching 0.08 for gold nanoclusters in helium.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

Sluggish atomic dynamics in a Y-Sc-Co-Al high entropy bulk metallic glass

We present how 20 at% Sc addition affects the atomic packing and dynamics in a Y-Co-Al metallic glass (MG) and find that it greatly suppresses the dynamics of Co atoms by reducing the atomic packing difference in their surroundings. The Co atoms tending to be mobile or static depend on their nearest neighbors, i.e., possessing more Y/Y+Sc atoms but fewer Co atoms or vice versa. The X-ray absorption fine structure results confirm that Sc addition mainly changes the local environment around Co atoms, forming more Co-Co and Co-Sc pairs but significantly fewer Co-Y pairs than in the ternary counterpart, which can seriously slow the atomic dynamics and stabilize the competing phases. Our findings shed new light on the understanding of strong glass forming ability of the Sc-added Y-based high entropy MG from its local structure and dynamics and will be helpful in developing new bulk MGs.

36 MATERIALS SCIENCE↗

Strength-conductivity synergy via lean alloy design: A study on novel solid stir extrusion of an Al-2Cu-0.1 Nb-0.15Zr (~wt.%) alloy

Aluminum alloys find wide applications in power and transmission cables, and electrical conductors due to their advantageous properties of high electrical conductivity, and lower cost per unit. However, the lower tensile strength compared to copper poses a challenge for the mechanical stability of aluminum-based cables. In this study, we addressed this issue by adopting a process-based alloy design approach, creating a lean alloy with a dilute composition of Al-2Cu-0.1 Nb-0.15Zr (~wt.%). Here, the alloy was processed using a friction stir based novel SolidStir® (SSE) technique, followed by low-temperature aging. The resulting aluminum wire exhibited improved strength (240 MPa) while simultaneously enhancing electrical conductivity (64%IACS). The study employed computational simulations (Thermocalc) and experimental techniques (differential scanning calorimetry and transmission electron microscopy) to thoroughly investigate the microstructure. Microstructural examinations revealed that the precipitation kinetics in SSE and SSE+aged conditions played a significant role in enhancing strength and electrical conductivity. These findings demonstrate the successful achievement of high strength and high electrical conductivity in aluminum wire through a lean alloy design approach.

36 MATERIALS SCIENCE↗