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At least 919 records · Page 51

Capacitor Voltage Ripple Estimation and Optimal Sizing of Modular Multi-Level Converters for Variable-Speed Drives

This article deals with the sizing of submodule capacitors for modular multilevel converters (MMCs) used for variable speed drives for medium voltage and high voltage electric machines. Variable speed drives are required to run over a wide frequency range from zero to a few hundred Hz or even over 1 kHz. Under low frequency operation (<30 Hz), a large current ripple flowing through the MMC submodule capacitors will cause significant capacitor voltage fluctuation. This article proposes an optimal submodule capacitor selection method based on the common-mode voltage injection. The proposed sizing model includes two functions: 1) accurately estimating the capacitor voltage ripple based on the drive system parameters; and 2) identifying the minimum capacitance of the submodule capacitors based on the allowed maximum capacitor voltage fluctuations. Simulation and experimental results show that the error between the actual and estimated values of the voltage fluctuation is within 3% using the proposed model.

42 ENGINEERING↗

Data and scripts associated with the manuscript evaluating the hydrologic responses of the Pacific Northwest watersheds to wildfires (v2)

This data package is associated with the publication “Evaluating Post-fire Watershed Response to Varying Burn Severity and Precipitation Regimes Using Fully-distributed and Integrated Hydrologic Models” submitted to Journal of Hydrology (Li et al. 2025). In this study, we employed the Advanced Terrestrial Simulator (ATS), an integrated watershed model that couples surface flow, subsurface flow, and canopy biophysical processes, to investigate post-fire hydrologic responses in a few selected watersheds with varying burn severity.The data package contains the required input data (meteorological forcing, Leaf Area Index, wildfire burn severities, etc.) to run the model, configuration files, the Jupyter notebooks in Python to pre-process and post-process data, the figures in the manuscript, and the modeling output files. The variables include watershed-averaged evapotranspiration, watershed-averaged surface/subsurface/canopy water content, and river discharge at watershed outlet.The data package contains a file-level metadata that lists and describes all the files contained in the data package (ATS_flmd.csv), a data dictionary file that defines columns headers across all csv files contained in the data package (ATS_dd.csv), a data package level readme file (the current file), and four zipped folders.The ‘data’ folder provides data needed to run the model in .h5, .i2s, .xyz, .shp, and .exo formats. The sub-folders are for each data types. The ‘model’ folder provides input files (.xml format) and essential model outputs. Each sub-folder provides the files from each simulated watershed. The ‘notebooks’ folder provides the Jupyter notebooks (.ipynb format) for pre- and post- processing model files, and for producing the figures in the manuscript. The ‘figures’ folder provides the figures associated with manuscript in .pdf and .png formats.The ‘model’ folder and the ‘data’ folder have been split into 5GB-large pieces using the Linux command ‘split -b 5120m model.zip model.zip.’ and ‘split -b 5120m data.zip data.zip.’, respectively. They can be merged back using the Linux command ‘cat model.zip.* > model.zip’ and ‘cat data.zip.* > data.zip’, respectively.

54 ENVIRONMENTAL SCIENCES↗

Evaluation of Hydrogen Production Feasibility for a Light Water Reactor in the Midwest

Increased electricity production from renewable energy resources coupled with low natural gas prices has caused existing light-water reactor (LWRs) to experience ever diminishing returns from the electricity market. Via partnership among Idaho National Laboratory (INL), The National Renewable Energy Laboratory (NREL), Argonne National Laboratory (ANL), Exelon, and Fuel Cell Energy a techno-economic analysis on the viability of retrofitting existing pressurized water reactors (PWRs) to produce hydrogen (H2) via high temperature steam electrolysis (HTSE) has been conducted. Such integration would allow nuclear facilities to expand into additional markets that may be more profitable in the long-term. To accommodate such an integration, a detailed analysis of HTSE process operation, requirements, and flexibility was conducted. Technical analysis includes proposed nuclear system control scheme modifications to allow dynamic operation of the HTSE via both thermal and electrical connection to the nuclear plant. High fidelity Modelica simulations showcase the viability of such control schemes. However, due to limited knowledge of solid oxide fuel cell (SOFC) stack degradation due to thermal gradients; thermal cycling of the HTSE was not included. Therefore, the control schemes proposed are only utilized to re-distribute steam at startup and only the portion of electricity utilized in the electrolyzers is cycled. From the detailed analysis of the nuclear integration and the HTSE process design, a comprehensive cost estimation was conducted in the APEA and H2A models to elucidate capital and operational costs associated with the production, compression, and distribution of hydrogen from a nuclear facility. Alongside this costing analysis, market analyses were conducted by NREL and ANL on the electric and hydrogen markets respectively in the PJM interconnect. Utilizing the electricity data market projections in the PJM interconnect from NREL and hydrogen demand/pricing projections from ANL a five variable sweep over component capacities, discount rates, and hydrogen pricing was completed using the stochastic framework RAVEN (Risk Analysis Virtual ENVironment) through its resource dispatch plugin HERON (Heuristic Energy Resource Optimization Network). Each combination of variables was evaluated stochastically four times over a seventeen year timespan from 2026-2042 (inclusive) to determine the most economically advantageous solution. Following the five variable sweep an optimization was conducted about the best sweep point to determine optimal component sizing and setpoints. Results suggest positive gain is achievable at all projected hydrogen market pricing levels and at all discount rates. However, exact component sizing and net returns vary based on these values and if incorrect sizing is selected; major net losses can occur. The optimal result occurred with set points as follows: high hydrogen prices, the largest possible HTSE unit in the sweep set at 7.47 kg/sec [645.4 tpd], a contractual hydrogen market agreement 7.29 kg/sec [629.8 tpd], and a hydrogen storage size 115,188 kg. The analysis suggested that with a discount rate of 8%, a ΔNPV = 1.2 billion over the seventeen year span can be achieved. The results illuminate that by operating in multiple markets the nuclear facility is capable of avoiding sale of electricity during times of low electricity market pricing, while maintaining the ability to capitalize on the high electricity market pricing. It should be noted that the analysis conducted in this report is a differential cash flow analysis and as such does not present profit levels. Instead it highlights the net benefit between building and competing in the hydrogen market utilizing nuclear facilities and conducting business as usual in the electricity markets. Additionally, results presented in this report exhibit conservatism due to four key assumptions: Given the limited knowledge on SOFC stack degradation due to thermal gradients the high temperature steam electrolysis plant is not allowed to thermally cycle. This limitation decreases electricity generation capacity in the nuclear plant, reducing capacity payments and the maximum output to the electrical grid. This analysis considers building a separate hydrogen pipeline for use in the nuclear facility. Research is currently being conducted to determine if existing natural gas pipelines can accommodate direct hydrogen injection. If hydrogen can be integrated into existing natural gas pipelines then a capital savings of ~$19,000,000 per kg/sec [1 kg/sec = 86.4 tpd] of installed HTSE capacity could be realized. Fast transients in the electric grid are typically served by flywheels and electric batteries. With electrolysis only operation the nuclear plant can flex its electricity just as quickly. However, for this analysis, the ancillary services market has been neglected. Should the nuclear plant have the ability to operate in the ancillary services market during periods when it is producing hydrogen, an additional substantial income stream that would increase overall system profitability could be considered. Subsidies for non-emitting generation technologies are not introduced in the cash flow analysis, but instead are completed assuming zero subsidies. Profitability is based solely on electricity pricing. Electric pricing is assumed to never go negative. Instead, it is assumed overall system curtailment by the Independent System Operator (ISO) will occur in such a manner that pricing remains at or above zero. This assumption inflates the “business as usual” scenario, thus decreasing the ΔNPV calculated. If negative pricing scenarios continue to occur as they do today, one would expect a further increase in ΔNPV. Overall, results advocate that, through market diversification, nuclear power plants have the potential to substantially increase current profit margins, increase market penetration, and ultimately solidify their place as a mainstay in energy production.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

A Sample of Massive Black Holes in Dwarf Galaxies Detected via [Fe x] Coronal Line Emission: Active Galactic Nuclei and/or Tidal Disruption Events

The massive black hole (BH) population in dwarf galaxies ( M BH ≲ 10 5 M ⊙ ) can provide strong constraints on the origin of BH seeds. However, traditional optical searches for active galactic nuclei (AGNs) only reliably detect high-accretion, relatively high-mass BHs in dwarf galaxies with low amounts of star formation, leaving a large portion of the overall BH population in dwarf galaxies relatively unexplored. Here, we present a sample of 81 dwarf galaxies ( M $\star$ ≤ 3 × 10 9 M ⊙ ) with detectable [Fe x]λ6374 coronal line emission indicative of accretion onto massive BHs, only two of which were previously identified as optical AGNs. Here, we analyze optical spectroscopy from the Sloan Digital Sky Survey and find [Fe x]λ6374 luminosities in the range L [Fe x] ≈ 10 36 –10 39 erg s –1 , with a median value of 1.6 × 10 38 erg s –1 . The [Fe x]λ6374 luminosities are generally much too high to be produced by stellar sources, including luminous Type IIn supernovae (SNe). Moreover, based on known SNe rates, we expect at most eight Type IIn SNe in our sample. That said, the [Fe x]λ6374 luminosities are consistent with accretion onto massive BHs from AGNs or tidal disruption events (TDEs). We find additional indicators of BH accretion in some cases using other emission line diagnostics, optical variability, and X-ray and radio emission (or some combination of these). However, many of the galaxies in our sample only have evidence for a massive BH based on their [Fe x]λ6374 luminosities. This work highlights the power of coronal line emission to find BHs in dwarf galaxies missed by other selection techniques and to probe the BH population in bluer, lower-mass dwarf galaxies.

79 ASTRONOMY AND ASTROPHYSICS↗

Unfolder-based single-stage AC-AC conversion system

A power converter includes an unfolder connected to a three-phase source and has an output connection with three output terminals. A three-input converter connected to the unfolder produces a quasi-sinusoidal output voltage across converter output terminals. Switches of the converter selectively connect each of the three output terminals across the converter output terminals. A pulse-width modulation controller controls a first duty ratio and a second duty ratio for the converter based on a phase angle of the source and a modulation index generated from an error signal related to a control variable. The duty ratios are time varying at a rate related to a fundamental frequency of the source. The modulation index relates to output voltage of the converter, peak voltage or current of the source and/or peak current at the output terminals.

Teeneti, Chakridhar Reddy↗

Ultrasonic Evaluation of Segmental Variability in Additively Manufactured Metal Components

One of the primary challenges with additively manufactured metal components is the potential for the material heterogeneity, such as the variations in density, porosity, and elasticity. These heterogeneities are difficult to predict and can cause the deviation in material strength and structural reliability from the specified design. This paper presents a novel approach to the ultrasound characterization of spatially varying material properties and its application to a sample manufactured by the selective laser melting. The method is demonstrated for a 3D-printed aluminum alloy sample. The independent measurements of the elastic modulus, the surface morphology, and the X-ray computed tomography of the sample were consistent with the ultrasound results.

Roy, Manish↗

A survey study on arsenic speciation in coal fly ash and insights into the role of coal combustion conditions

Coal fly ashes (CFAs) are the low-density byproducts of the coal combustion process. Improper or uncontrolled CFA disposal poses significant environmental and health concerns due to the potential leaching of toxic heavy metals such as arsenic (As). Previous studies have investigated the content and speciation of As in different CFA samples, yet systematic information on As speciation in CFA with representative coal source and combustion conditions is still missing. Based on a recent survey study on the typical coal sources and combustion conditions across the U.S., this study selected 19 representative CFA samples to systematically investigate As speciation and potential correlations with these parameters. The composition, morphology, mineralogy, and As speciation of these CFA samples were characterized by complementary analytical, microscopic, and spectroscopic techniques. Synchrotron X-ray spectroscopy and microscopy analyses revealed the dominant As oxidation state to be As(V) and with strong associations to Ca, with the exception of 3 samples that had 19–51% As(III), likely due to the use of selective catalytic reduction (SCR) process. Principal component analysis was conducted to identify potential correlations of As concentration and oxidation state with parameters such as major element content, loss on ignition (LOI), average particle size, coal source, and combustion condition. Al 2 O 3 and FeO content were found to capture a majority of the variability. Further, results from this study provide fundamental basis for understanding the correlations between coal source, combustion conditions, CFA characteristics, and As speciation, and providing insights for downstream beneficial utilization or disposal management.

01 COAL, LIGNITE, AND PEAT↗

Cost-Efficiency balanced polymer acceptors based on lowly fused Dithienopyrrolo[3, 2b]benzothiadiazole for 16.04% efficiency All-Polymer solar cells

All-polymer solar cells (All-PSCs) attracted increasing attention due to the outstanding thermal stability and mechanical properties. The current prevailing polymer acceptors for most efficient All-PSCs are polymerized high-performance small molecule acceptor of Y6, i.e. the dithienothiopheno[3,2-b]-pyrrolobenzothiadiazole (BTTP) based polymers. However, the BTTP-based polymers often show relatively shallow highest occupied molecular orbital (HOMO) energy level and high figure of merit (FOM), which limit the rational selection of paring donor polymers. Herein, we presented two low-cost polymer acceptors, namely as BTP-T2F and BTP-2T2F, based on lowly fused dithienopyrrolo[3,2b]benzothiadiazole (BTP, removing two thiophene cycles from BTTP). Here the BTP-based polymers exhibited deeper HOMO levels around –5.90 eV, which could match variable donor polymers with low-lying HOMO levels, such as low-cost PTQ10. Additionally, the synthesis was significantly simplified compared to BTTP-based polymers. A power conversion efficiency (PCE) of 14.32% was achieved in binary blend device containing PTQ10:BTP-2T2F. By adding a miscibility-enhancing PBDTCl-TPD as a third component, the top PCE of 16.04% was obtained in ternary blend All-PSCs. Combining the high device performance and low estimated cost, extraordinary cost-efficiency balance was realized within these BTP-based polymer acceptors.

36 MATERIALS SCIENCE↗

Variations in pharmacokinetic-pharmacodynamic target values across MICs and their potential impact on determination of susceptibility test interpretive criteria

Abstract Background An antibacterial drug’s susceptibility test interpretive criteria (STIC) are determined by integrating clinical, microbiological and pharmacokinetic-pharmacodynamic (PK-PD) data. PTA analysis plays a pivotal or supportive role in STIC determination and is heavily dependent on the PK-PD target values determined from animal PK-PD studies. Therefore, variations in PK-PD target values may impact STIC determination. Factors contributing to variation in the PK-PD target values include the number of and MICs for bacterial isolates used in animal PK-PD studies. Objectives To analyse the relationship between PK-PD target values and MICs, describe the variations in PK-PD target values of isolates and evaluate whether the proposed/target STICs were within the ranges of the MICs for isolates used in animal PK-PD studies. Methods A database was compiled for this research by screening animal PK-PD study reports submitted to the FDA from 10 new drug applications (NDAs). Results A relationship evaluation between PK-PD target values and MICs for tested isolates for seven drugs (that used AUC/MIC ratio as the PK-PD index) showed that, generally, the AUC/MIC values decreased with an increase in MIC. These target values were highly variable, with the percentage coefficient of variation ranging between 1% and 132% for isolates having the same MIC. For 16/27 (59%) drug/bacteria combinations from all 10 drugs, the proposed/target STICs were higher than the highest MIC for bacteria isolates evaluated, while 6/27 (22.5%) were lower. Conclusions This research suggests that careful considerations related to selection of bacterial isolates for animal PK-PD studies could strengthen the STIC determination process.

Waack, Ursula↗

Generalized Theory and Realization of Reconfigurable Bandpass Filtering Equalizers

Here, in this article, a generalized theory of bandpass filtering equalizers is proposed. A filtering equalizer is a device that combines the frequency-selective properties of a filter with the controllable slope of an equalizer into a single component. The equations used to design the function for a desired slope are provided, and the design methodology to determine the necessary filtering polynomials is also shown. The controllable slope of the dual-function component is realized using variable capacitors, which are used to tune both a transmission zero and a matching network to achieve the desired slope. A third-order bandpass filtering equalizer is designed, fabricated, and measured to verify the generalized theory. The component is designed to operate at 1 GHz with a slope that can be reconfigured from 1 to 3 dB along the passband. This proposed filtering equalizer demonstrates the feasibility of a tunable, low-cost, size, weight, and power (C-SWaP) solution to enable increased flatness in the overall system response and thereby decrease the error vector magnitude (EVM) of future radio frequency (RF) systems and a design process that allows for future development of filtering equalizers.

Filter↗

Both the intratumoral immune and microbial microenvironment are linked to recurrence in human colon cancer: results from a prospective, multicenter nodal ultrastaging trial

Background: Colon cancer (CC) is the third most common cancer diagnosed in the United States and the incidence has been rising among young adults. We and others have shown a relationship between the immune infiltrate and prognosis, with improved disease-free survival (DFS) associated with a higher expression of CD8+ T cells. Additionally, numerous studies indicate the gut microbiota is linked to colon cancer and clinical outcomes. Therefore, we hypothesized a microbial signature might be associated with both the intratumoral immune cells as well as DFS. Results: Ninety-one patients were randomly selected from a prospective NCI-sponsored multicenter trial evaluating ultrastaging in CC to investigate the intratumoral microbiota by 16S rRNA gene amplicon sequencing. Operational taxonomic units (OTUs) were grouped by 97% sequence similarity. A series of clinical, immunohistochemical, and microbiota-related data were first evaluated by univariable cox regression to determine candidate variables associated with DFS. DFS was influenced by three parameters: N-stage, CD8+ labeling, and one microbiota principal component by multivariate analysis (MVA). Not only were the microbiota and CD8 significant contributors to the DFS model, but they were also significantly associated with each other. Alpha diversity showed an inverse correlation to CD8+ T cells (p=0.010, R=-0.278) and beta diversity showed an association with the CD8+ T cells (u-UniFrac p=0.026, w-UniFrac p=0.034). Further analysis at the OTU level with false discovery correction revealed one OTU, OTU_104, belonging to the order Clostridiales to be associated with increased recurrence (HR 1.21, CI 1.08 to 1.36). This OTU_104 was then found to be inversely correlated to CD8+ T cells (p=0.031, R=-0.35). Conclusions: This study is the first to demonstrate an association between the intratumoral microbiota, CD8+ T cells, and recurrence in CC. An increased relative abundance of a specific OTU_104 was inversely associated with CD8+ T cells and increased CC recurrence. The link between this microbe, CD8+ T cells and DFS has not been previously shown. Further studies are warranted to examine the role of infiltrating immune cells and the microbiota on colon cancer.

colon cancer↗

Incidence and predictors of loss to follow-up among adult patients receiving antiretroviral therapy in Central Ethiopia: a multi-center retrospective cohort study

Background: Globally, loss to follow-up (LTFU) remains a significant public health concern despite the rapid expansion of antiretroviral medication programs. It is a significant cause of treatment failure and threatens the enhancement of HIV treatment outcomes among patients on antiretroviral therapy (ART). However, there is a paucity of evidence on its incidence and predictors in Ethiopia. Thus, this study aimed to examine the incidence and predictors of LTFU among adult HIV patients receiving ART at hospitals in Central Ethiopia. Methods: A multi-centered facility-based retrospective cohort study was conducted among 432 randomly selected adult patients who received antiretroviral therapy. Data were entered into EpiData version 3.1 and exported to Stata version 14 for analysis. The Kaplan–Meier failure function was employed to determine the overall failure estimates, and the log-rank test was used to compare the probability of failure among the different categories of variables. The Cox proportional hazard model was used to identify independent predictors of LTFU. Results: Overall, 172 (39.8%) study participants were lost to follow-up over the 10-year follow-up period with an incidence rate of 8.12 (95% CI: 7.11, 9.09) per 1,000 person-months. Undisclosed HIV status (AHR: 1.96, 95% CI: 1.14, 3.36), not able to work (AHR: 1.84, 95% CI: 1.13, 2.22), opportunistic infections (AHR: 3.13, 95% CI: 2.17, 4.52), CD4 < 200 cell/mL (AHR: 1.95, 95% CI: 1.18, 3.21), not receiving isoniazid preventive therapy (IPT) (AHR: 2.57, 95% CI: 1.62, 4.06), not participating in clubs (AHR: 1.68, 95% CI: 1.10, 2.22), side effects of drugs (AHR: 1.44, 95% CI: 1.02, 2.04), and high viral load (AHR: 3.15, 95% CI: 1.81, 5.47) were identified as significant predictors of loss to follow-up. Conclusion: In this study, the incidence of LTFU was high. The focus should be on creating awareness and prevention programs that aim to reduce loss to follow-up by continuing counseling, especially on the negative effects of loss to follow-up and the benefits of ART care.

60 APPLIED LIFE SCIENCES↗

Value Proposition of UV-Absorbers in PV Module Encapsulation

Various common crystalline silicon cell technologies were exposed to UVA radiation (1.24 Wm-2 nm-1 at 340 nm peak) on the front and back faces at 45 degrees Celsius for periods up to 3000 h, representing about 3 y of solar exposure in Phoenix, Arizona, USA. The resulting degradation of the open-circuit voltage and short-circuit current is presented. Of the various cell types examined, significant levels of degradation were seen in all cases. Less degradation was generally found after UV irradiation of cell fronts and older cell types, whereas a bifacial PERC type exposed on the rear showed about 25% degradation in short circuit current, attributable to lack of a diffused surface field. Selected cells were exposed to UV irradiation with the addition of long pass UV filters to replicate UV-absorbers in encapsulants. Modern cell designs are sensitive to UV-ID because of reduced or eliminated front and back surface field and increased dependence on high quality surface passivation. Single transformation of the independent variable (t, kW h/m^2) could be used to achieve a linear model of the data to extrapolate to 50 y. Solar Advisor Model (SAM) shows appropriate filtering of UV-irradiation can improve LCOE and net present value of plant. Some advanced cell types are seen to be UV-resistant (cell level solutions also exist). Solutions therefore exist on the cell, glass, and encapsulant level. Changes over time in each of these would also need to be considered (solarization, encapsulant browning...).

ENGINEERING,SOLAR ENERGY↗

A novel approach to build algal consortia for sustainable biomass production

In the last decade, microalgae have reemerged as a feedstock for biofuels and a diverse suite of bioproducts. Yet, considerable challenges must be overcome before algal biofuels and bioproducts become technoeconomically viable. At present, single algal strain selected for particular phenotypic traits, such as maximum specific growth rate or lipid content, are commonly scaled for cultivation in open, outdoor raceway ponds due to the low capital costs of these systems. Although this monoculture approach may maximize the production of end products, monocultures are particularly susceptible to crashes associated with environmental and biological variability. An approach that has been proposed to generate more productive and stable microalgal crops is the use of eco-engineered communities, or consortia. Yet, attempts to construct productive consortia have not been consistently successful. We argue that failures stem from the lack of an eco-engineering approach to design species combinations. Here, we used an in silico method to build consortia before testing their performance against monocultures. Focusing on consortia of Nannochloropsis and Microchloropsis, we measured growth of strains along gradients of light, temperature, and salinity and used a functional dispersion approach to generate over 8000 functionally-diverse consortia combinations. We tested the 50 most functionally diverse consortia in a laboratory experiment and found that consortia overwhelmingly outperformed monocultures. Indeed, overyielding (OY) and a positive net biodiversity effect (NBE) was found respetively in 8%-86% and 88-92% of consortia combinations over the different experimental phases. To our knowledge, this is the first application of an in silico approach to design functionally diverse consortia before laboratory and field testing. Furthermore, our results highlight the importance of employing a functional diversity approach for consortia design.

09 BIOMASS FUELS↗

Demonstration of reduced-order urban scale building energy models

The aim of this study is to demonstrate a developed framework to rapidly create urban scale reduced-order building energy models using a systematic summary of the simplifications required for the representation of building exterior and thermal zones. These urban scale reduced-order models rely on the contribution of influential variables to the internal, external, and system thermal loads. OpenStudio Application Programming Interface (API) serves as a tool to automate the process of model creation and demonstrate the developed framework. The results of this study show that the accuracy of the developed reduced-order building energy models varies only up to 10% with the selection of different thermal zones. In addition, to assess complexity of the developed reduced-order building energy models, this study develops a novel framework to quantify complexity of the building energy models. Consequently, this study empowers the building energy modelers to quantify their building energy model systematically in order to report the model complexity alongside the building energy model accuracy. An exhaustive analysis on four university campuses suggests that the urban neighborhood buildings lend themselves to simplified typical shapes. Specifically, building energy modelers can utilize the developed typical shapes to represent more than 80% of the U.S. buildings documented in the CBECS database. One main benefits of this developed framework is the opportunity for different models including airflow and solar radiation models to share the same exterior representation, allowing a unifying exchange data. Altogether, the results of this study have implications for a large-scale modeling of buildings in support of urban energy consumption analyses or assessment of a large number of alternative solutions in support of retrofit decision-making in the building industry.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Restricted Collision List method for faster Direct Simulation Monte-Carlo (DSMC) collisions

The ‘Restricted Collision List’ (RCL) method for speeding up the calculation of DSMC Variable Soft Sphere collisions, with Borgnakke–Larsen (BL) energy exchange, is presented. The method cuts down considerably on the number of random collision parameters which must be calculated (deflection and azimuthal angles, and the BL energy exchange factors). A relatively short list of these parameters is generated and the parameters required in any cell are selected from this list. The list is regenerated at intervals approximately equal to the smallest mean collision time in the flow, and the chance of any particle re-using the same collision parameters in two successive collisions is negligible. The results using this method are indistinguishable from those obtained with standard DSMC. The CPU time saving depends on how much of a DSMC calculation is devoted to collisions and how much is devoted to other tasks, such as moving particles and calculating particle interactions with flow boundaries. For 1-dimensional calculations of flow in a tube, the new method saves 20% of the CPU time per collision for VSS scattering with no energy exchange. With RCL applied to rotational energy exchange, the CPU saving can be greater; for small values of the rotational collision number, for which most collisions involve some rotational energy exchange, the CPU may be reduced by 50% or more.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Regional specialization in prefrontal cortex manifests in the reliability of task progression codes

The brain has the remarkable ability to guide the performance of complex tasks. Distinct prefrontal cortical areas make specific contributions to this ability, with the orbitofrontal cortex (OFC) critical for processing information related to trial outcomes and the dorsomedial prefrontal cortex (dmPFC) critical for sustained effort and selecting the right action at the right time. Yet, in both areas, neural activity represents both outcome- and action-related quantities. How similar neural representations support different functions remains unclear. Here, we compared OFC and dmPFC activity in rats performing a spatial alternation task. We show that, in contrast to other task-related variables, task progression is represented in both areas, but with distinct patterns of across-trial reliability that match each area’s previously documented functional specialization. Our results indicate that the engagement of reliable, task-phase-specific activity patterns differs across prefrontal regions in a manner well suited to engage different computations at different times.

Biological and medical sciences↗

Iodine in Metal–Organic Frameworks at High Pressure

Capture of highly volatile radioactive iodine is a promising application of metal–organic frameworks (MOFs), thanks to their high porosity with flexible chemical architecture. Specifically, strong charge-transfer binding of iodine to the framework enables efficient and selective iodine uptake as well as its long-term storage. As such, precise knowledge of the electronic structure of iodine is essential for a detailed modeling of the iodine sorption process, which will allow for rational design of iodophilic MOFs in the future. Here we probe the electronic structure of iodine in MOFs at variable iodine···framework interaction by Raman and optical absorption spectroscopy at high pressure (P). The electronic structure of iodine in the straight channels of SBMOF-1 (Ca- sdb , sdb = 4,4'-sulfonyldibenzoate) is modified irreversibly at P > 3.4 GPa by charge transfer, marking a polymerization of iodine molecules into a 1D polyiodide chain. In contrast, iodine in the sinusoidal channels of SBMOF-3 (Cd- sdb ) retains its molecular (I 2 ) character up to at least 8.4 GPa. Such divergent high-pressure behavior of iodine in the MOFs with similar port size and chemistry illustrates adaptations of the electronic structure of iodine to channel topology and strength of the iodine···framework interaction, which can be used to tailor iodine-immobilizing MOFs.

36 MATERIALS SCIENCE↗