New and extended parameterization of the thermodynamic model AIOMFAC: calculation of activity coefficients for organic-inorganic mixtures containing carboxyl, hydroxyl, carbonyl, ether, ester, alkenyl, alkyl, and aromatic functional groups

We present a new and considerably extended parameterization of the thermodynamic activity coefficient model AIOMFAC (Aerosol Inorganic-Organic Mixtures Functional groups Activity Coefficients) at room temperature. AIOMFAC combines a Pitzer-like electrolyte solution model with a UNIFAC-based group-contribution approach and explicitly accounts for interactions between organic functional groups and inorganic ions. Such interactions constitute the salt-effect, may cause liquid-liquid phase separation, and affect the gas-particle partitioning of aerosols. The previous AIOMFAC version was parameterized for alkyl and hydroxyl functional groups of alcohols and polyols. With the goal to describe a wide variety of organic compounds found in atmospheric aerosols, we extend here the parameterization of AIOMFAC to include the functional groups carboxyl, hydroxyl, ketone, aldehyde, ether, ester, alkenyl, alkyl, aromatic carbon-alcohol, and aromatic hydrocarbon. Thermodynamic equilibrium data of organic-inorganic systems from the literature are critically assessed and complemented with new measurements to establish a comprehensive database. The database is used to determine simultaneously the AIOMFAC parameters describing interactions of organic functional groups with the ions H^+, Li^+, Na^+, K^+, NH_(4)^+, Mg^(2+), Ca^(2+), Cl^−, Br^−, NO_(3)^−, HSO_(4)^−, and SO_(4)^(2−). Detailed descriptions of different types of thermodynamic data, such as vapor-liquid, solid-liquid, and liquid-liquid equilibria, and their use for the model parameterization are provided. Issues regarding deficiencies of the database, types and uncertainties of experimental data, and limitations of the model, are discussed. The challenging parameter optimization problem is solved with a novel combination of powerful global minimization algorithms. A number of exemplary calculations for systems containing atmospherically relevant aerosol components are shown. Amongst others, we discuss aqueous mixtures of ammonium sulfate with dicarboxylic acids and with levoglucosan. Overall, the new parameterization of AIOMFAC agrees well with a large number of experimental datasets. However, due to various reasons, for certain mixtures important deviations can occur. The new parameterization makes AIOMFAC a versatile thermodynamic tool. It enables the calculation of activity coefficients of thousands of different organic compounds in organic-inorganic mixtures of numerous components. Models based on AIOMFAC can be used to compute deliquescence relative humidities, liquid-liquid phase separations, and gas-particle partitioning of multicomponent mixtures of relevance for atmospheric chemistry or in other scientific fields

A New Hybrid Debugging Architecture for Eclipse

The final publication is available at Springer via http://dx.doi.org/10.1007/978-3-319-14125-1_11[EN] During many years, print debugging has been the most used method for debugging. Nowadays, however, industrial languages come with a trace debugger that allows programmers to trace computations step by step using breakpoints and state viewers. Almost all modern programming environments include a trace debugger that allows us to inspect the state of a computation in any given point. Nevertheless, this debugging method has been criticized for being completely manual and time-consuming. Other debugging techniques have appeared to solve some of the problems of Trace Debugging, but they suffer from other problems such as scalability. In this work we present a new hybrid debugging technique. It is based on a combination of Trace Debugging, Algorithmic Debugging and Omniscient Debugging to produce a synergy that exploits the best properties and strong points of each technique. We describe the architecture of our hybrid debugger and our implementation that has been integrated into Eclipse as a plugin.This work has been partially supported by the Spanish Ministerio de Economía y Competitividad (Secretaria de Estado de Investigación, Desarrollo e Innovación) under grant TIN2008-06622-003-02 and by the Generalitat Valenciana under grant PROMETEO/2011/052. David Insa was partially supported by the Spanish Ministerio de Educación under FPU grant AP2010-4415.González, J.; Insa Cabrera, D.; Silva Galiana, JF. (2013). A New Hybrid Debugging Architecture for Eclipse. En Logic-Based Program Synthesis and Transformation. Springer. 183-201. doi:10.1007/978-3-319-14125-1_11S183201Swi-prolog (1987). http://www.swi-prolog.org/Netbeans (1999). http://www.netbeans.org/Eclipse (2003). http://www.eclipse.org/Omnicore codeguide (2007). http://www.omnicore.com/en/codeguide.htmBorland JBuilder (2008). http://www.embarcadero.com/products/jbuilder/Sicstus prolog spider ide (2009). https://sicstus.sics.se/spider/Caballero, R.: A Declarative Debugger of Incorrect Answers for Constraint Functional-Logic Programs. In: Proceedings of the 2005 ACM-SIGPLAN Workshop on Curry and Functional Logic Programming (WCFLP 2005), pp. 8–13. ACM Press, New York (2005)Davie, T., Chitil, O.: Hat-delta: One Right Does Make a Wrong. In: Proceedings of the 7th Symposium on Trends in Functional Programming (TFP 2006) (April 2006)Gestwicki, P., Jayaraman, B.: JIVE: Java Interactive Visualization Environment. In: Companion to the 19th Annual ACM-SIGPLAN Conference on Object-Oriented Programming Systems, Languages, and Applications (OOPSLA 2004), pp. 226–228. ACM Press, New York (2004)Giammona, D.: ORACLE ADF - Putting It Together. Technical report, ADF Declarative Debugger Archives (November 2009)Girgis, H., Jayaraman, B.: JavaDD: a Declarative Debugger for Java. Technical report,University at Buffalo (2006)González, F., De Miguel, R., Serrano, S.: Depurador Declarativo de Programas Java. Technical report, Universidad Complutense de Madrid (2006). http://eprints.ucm.es/9114/Hermanns, C., Kuchen, H.: Hybrid Debugging of Java Programs. In: Escalona, M.J., Cordeiro, J., Shishkov, B. (eds.) ICSOFT 2011. CCIS, vol. 303, pp. 91–107. Springer, Heidelberg (2013)Montebello, M., Abela, C.: Design and Implementation of a Backward-In-Time. In: Chaudhri, A.B., Jeckle, M., Rahm, E., Unland, R. (eds.) NODe-WS 2002. LNCS, vol. 2593, pp. 46–58. Springer, Heidelberg (2003)Insa, D., Silva, J.: An Algorithmic Debugger for Java. In: Proceedings of the 26th IEEE International Conference on Software Maintenance (ICSM 2010), pp. 1–6 (2010)Insa, D., Silva, J.: Scaling Up Algorithmic Debugging with Virtual Execution Trees. In: Alpuente, M. (ed.) LOPSTR 2010. LNCS, vol. 6564, pp. 149–163. Springer, Heidelberg (2011)Insa, D., Silva, J.: loops2recursion Java Library (2013). http://www.dsic.upv.es/~jsilva/loops2recursion/Kouh, H.-J., Yoo, W.-H.: The Efficient Debugging System for Locating Logical Errors in Java Programs. In: Kumar, V., Gavrilova, M.L., Kenneth Tan, C.J., L’Ecuyer, P. (eds.) ICCSA 2003. LNCS, vol. 2667, pp. 684–693. Springer, Heidelberg (2003)B. Lewis. Debugging Backwards in Time. Available in the Computing Research Repository 2003, ( http://arxiv.org/abs/cs.SE/0310016 ), cs.SE/0310016Lienhard, A., Gîrba, T., Wang, J.: Practical Object-Oriented Back-in-Time Debugging. In: Vitek, J. (ed.) ECOOP 2008. LNCS, vol. 5142, pp. 592–615. Springer, Heidelberg (2008)S. Microsystems. Java Platform Debugger Architecture - JPDA (2010). http://java.sun.com/javase/technologies/core/toolsapis/jpda/Mirghasemi, S., Barton, J., Petitpierre, C.: Debugging by lastChange. Technical report (2011). http://people.epfl.ch/salman.mirghasemiNilsson, H.: Declarative Debugging for Lazy Functional Languages. PhD thesis, Linköping, Sweden (May 1998)Nilsson, H., Fritzson, P.: Algorithmic Debugging for Lazy Functional Languages. Journal of Functional Programming 4(3), 337–370 (1994)Pothier, G.: Towards Practical Omniscient Debugging. PhD thesis, University of Chile (June 2011)Shapiro, E.: Algorithmic Program Debugging. MIT Press (1982)Silva, J.: A Survey on Algorithmic Debugging Strategies. Advances in Engineering Software 42(11), 976–991 (2011

Global analysis of the TRAPPIST Ultra-Cool Dwarf Transit Survey

ABSTRACT We conducted a global analysis of the TRAPPIST Ultra-Cool Dwarf Transit Survey – a prototype of the SPECULOOS transit search conducted with the TRAPPIST-South robotic telescope in Chile from 2011 to 2017 – to estimate the occurrence rate of close-in planets such as TRAPPIST-1b orbiting ultra-cool dwarfs. For this purpose, the photometric data of 40 nearby ultra-cool dwarfs were reanalysed in a self-consistent and fully automated manner starting from the raw images. The pipeline developed specifically for this task generates differential light curves, removes non-planetary photometric features and stellar variability, and searches for transits. It identifies the transits of TRAPPIST-1b and TRAPPIST-1c without any human intervention. To test the pipeline and the potential output of similar surveys, we injected planetary transits into the light curves on a star-by-star basis and tested whether the pipeline is able to detect them. The achieved photometric precision enables us to identify Earth-sized planets orbiting ultra-cool dwarfs as validated by the injection tests. Our planet-injection simulation further suggests a lower limit of 10 per cent on the occurrence rate of planets similar to TRAPPIST-1b with a radius between 1 and 1.3 R⊕ and the orbital period between 1.4 and 1.8 d.</jats:p

Microwave Package Design for Superconducting Quantum Processors

Solid-state qubits with transition frequencies in the microwave regime, such as superconducting qubits, are at the forefront of quantum information processing. However, high-fidelity, simultaneous control of superconducting qubits at even a moderate scale remains a challenge, partly due to the complexities of packaging these devices. Here, we present an approach to microwave package design focusing on material choices, signal line engineering, and spurious mode suppression. We describe design guidelines validated using simulations and measurements used to develop a 24-port microwave package. Analyzing the qubit environment reveals no spurious modes up to 11GHz. The material and geometric design choices enable the package to support qubits with lifetimes exceeding 350 {\mu}s. The microwave package design guidelines presented here address many issues relevant for near-term quantum processors.Comment: 15 pages, 9 figure

Laboratory investigation of lateral dispersion within dense arrays of randomly distributed cylinders at transitional Reynolds number

Published versio

Outcome for pediatric adreno-cortical tumors is best predicted by the COG stage and five-item microscopic score — report from the German MET studies

Background: Adrenocortical tumors (ACTs) encompassing the adrenocortical adenoma (ACA), carcinoma (ACC), and tumors of undetermined malignant potential (ACx) are rare endocrine neoplasms with a poor prognosis. We report on pediatric ACT patients registered with the Malignant Endocrine Tumor studies and explore the EXPeRT recommendations for management. Patients: Data from the ACT patients (<18 years) were analyzed. For the risk prediction, the patients were retrospectively assigned to the COG stages and the five-item score. Results: By December 2021, 161 patients with ACT (ACA n = 51, ACx n = 19, and ACC n = 91) had been reported (the median age at the diagnosis was 4.3 years with a range of 0.1–17.8), with lymph node and distant metastases in 10.7% and 18.9% of the patients with ACC/ACx. The mean follow-up was 4.5 years (with a range of 0–16.7). The three-year overall (OS) and event-free survival (EFS) rates were 65.5% and 50.6%. In the univariate analyses, the OS was impaired for patients aged ≥ 4 years (p = 0.001) with the initial biopsy (p = 0.016), tumor spillage (p = 0.028), incomplete tumor resection (p < 0.001), unfavorable histology (p = 0.047), and COG stages III/IV (p = 0.002). Multivariate analysis revealed COG stages III/IV and an unfavorable five-item score as independent negative prognostic factors for the EFS and OS. Conclusions: Age defines the clinical presentation and prognosis in pediatric ACTs. The outcome is best predicted by the COG stage and five-item score

A review of polymeric membranes and processes for potable water reuse

Conventional water resources in many regions are insufficient to meet the water needs of growing populations, thus reuse is gaining acceptance as a method of water supply augmentation. Recent advancements in membrane technology have allowed for the reclamation of municipal wastewater for the production of drinking water, i.e., potable reuse. Although public perception can be a challenge, potable reuse is often the least energy-intensive method of providing additional drinking water to water stressed regions. A variety of membranes have been developed that can remove water contaminants ranging from particles and pathogens to dissolved organic compounds and salts. Typically, potable reuse treatment plants use polymeric membranes for microfiltration or ultrafiltration in conjunction with reverse osmosis and, in some cases, nanofiltration. Membrane properties, including pore size, wettability, surface charge, roughness, thermal resistance, chemical stability, permeability, thickness and mechanical strength, vary between membranes and applications. Advancements in membrane technology including new membrane materials, coatings, and manufacturing methods, as well as emerging membrane processes such as membrane bioreactors, electrodialysis, and forward osmosis have been developed to improve selectivity, energy consumption, fouling resistance, and/or capital cost. The purpose of this review is to provide a comprehensive summary of the role of polymeric membranes and process components in the treatment of wastewater to potable water quality and to highlight recent advancements and needs in separation processes. Beyond membranes themselves, this review covers the background and history of potable reuse, and commonly used potable reuse process chains, pretreatment steps, and advanced oxidation processes. Key trends in membrane technology include novel configurations, materials, and fouling prevention techniques. Challenges still facing membrane-based potable reuse applications, including chemical and biological contaminant removal, membrane fouling, and public perception, are highlighted as areas in need of further research and development. Keywords: Potable reuse; Polymeric membranes; Reverse osmosis; Filtration; Fouling; Revie

Refractory and relapsed paediatric ACC in the MET studies – a challenging situation necessitating novel diagnostic and therapeutic concepts

Background Paediatric adrenocortical carcinomas (ACC) are highly aggressive malignancies with a dismal prognosis in advanced and metastatic disease. Little is known about outcome of patients with refractory and relapsed (r/r) disease. Procedure National retrospective multicentre study including r/r ACC diagnosed in patients aged <18 years registered in the MET studies between January 1997 and December 2021 Results A total of 16 patients (5 male; median age 12.9 years) with refractory disease were included. Median time to progression was 0.6 years [0.0-1.3]. Site of progression was locoregional (n=1), distant (n=3), and combined (n=12). 3-year overall (OS) and progression-free (PFS) survival were both 0%. Thirty patients with relapse (11 male; median age 7.3 years) were identified. Median time to relapse was 0.7 years [0.1-3.2]. Site of relapse was locoregional (n=8), distant (n=15), and combined (n=7). At last follow-up, 20 patients had died of disease or complications or were alive with disease, 10 patients were in second complete remission (median follow-up: 6.8 years [0-10.5]). 3-year OS and PFS following relapse were 39.1% and 31.9%. Survival was superior in patients with distant relapse (59.6%) compared to locoregional (28.6%) and combined (14.3%) (p=0.028) and in patients with complete surgical resection of all sites of recurrence (70.0%) compared to incomplete (21.4%) and no surgery (0%) (p=0.003). Conclusions For patients nonresponsive to first-line therapy or who experience relapse, prognosis is dismal and options are scarce. Site of relapse and resectability define prognosis. Novel therapeutic concepts are needed to improve the outcome of paediatric patients with r/r ACC

Heat generation and transfer in automotive dry clutch engagement

Dynamic behaviour of automotive dry clutches depends on the frictional characteristics of the contact between the friction lining material, the flywheel, and the pressure plate during the clutch engagement process. During engagement due to high interfacial slip and relatively high contact pressures, generated friction gives rise to contact heat, which affects the material behaviour and the associated frictional characteristics. In practice excess interfacial slipping and generated heat during torque transmission can result in wear of the lining, thermal distortion of the friction disc, and reduced useful life of the clutch. This paper provides measurement of friction lining characteristics for dry clutches for new and worn state under representative operating conditions pertaining to interfacial slipping during clutch engagement, applied contact pressures, and generated temperatures. An analytical thermal partitioning network model of the clutch assembly, incorporating the flywheel, friction lining, and the pressure plate is presented, based upon the principle of conservation of energy. The results of the analysis show a higher coefficient of friction for the new lining material which reduces the extent of interfacial slipping during clutch engagement, thus reducing the frictional power loss and generated interfacial heating. The generated heat is removed less efficiently from worn lining. This might be affected by different factors observed such as the reduced lining thickness and the reduction of density of the material but mainly because of poorer thermal conductivity due to the depletion of copper particles in its microstructure as the result of wear. The study integrates frictional characteristics, microstructural composition, mechanisms of heat generation, effect of lining wear, and heat transfer in a fundamental manner, an approach not hitherto reported in literature

Mental Health, ART Adherence, and Viral Suppression Among Adolescents and Adults Living with HIV in South Africa: A Cohort Study.

We followed adolescents and adults living with HIV aged older than 15 years who enrolled in a South African private-sector HIV programme to examine adherence and viral non-suppression (viral load > 400 copies/mL) of participants with (20,743, 38%) and without (33,635, 62%) mental health diagnoses. Mental health diagnoses were associated with unfavourable adherence patterns. The risk of viral non-suppression was higher among patients with organic mental disorders [adjusted risk ratio (aRR) 1.55, 95% confidence interval (CI) 1.22-1.96], substance use disorders (aRR 1.53, 95% CI 1.19-1.97), serious mental disorders (aRR 1.30, 95% CI 1.09-1.54), and depression (aRR 1.19, 95% CI 1.10-1.28) when compared with patients without mental health diagnoses. The risk of viral non-suppression was also higher among males, adolescents (15-19 years), and young adults (20-24 years). Our study highlights the need for psychosocial interventions to improve HIV treatment outcomes-particularly of adolescents and young adults-and supports strengthening mental health services in HIV treatment programmes