Non-idealities in lab-scale kinetic testing: a theoretical study of a modular Temkin reactor

The Temkin reactor can be applied for industrial relevant catalyst testing with unmodified catalyst particles. It was assumed in the literature that this reactor behaves as a cascade of continuously stirred tank reactors (CSTR). However, this assumption was based only on outlet gas composition or inert residence time distribution measurements. The present work theoretically investigates the catalytic CO2 methanation as a test case on different catalyst geometries, a sphere, and a ring, inside a single Temkin reaction chamber under isothermal conditions. Axial gas-phase species profiles from detailed computational fluid dynamics (CFD) are compared with a CSTR and 1D plug-flow reactor (PFR) model using a sophisticated microkinetic model. In addition, a 1D chemical reactor network (CRN) model was developed, and model parameters were adjusted based on the CFD simulations. Whereas the ideal reactor models overpredict the axial product concentrations, the CRN model results agree well with the CFD simulations, especially under low to medium flow rates. This study shows that complex flow patterns greatly influence species fields inside the Temkin reactor. Although residence time measurements suggest CSTR-like behavior, the reactive flow cannot be described by either a CSTR or PFR model but with the developed CRN model

It Could Not Be Seen Because It Could Not Be Believed on June 30, 2013

Nineteen Prescott Fire Department, Granite Mountain Hot Shot (GMHS) wildland firefighters (WF) perished in Arizona in June 2013 Yarnell Hill Fire, an inexplicable wildland fire disaster. In complex wildland fires, sudden, dynamic changes in human factors and fire conditions can occur, thus mistakes can be unfortunately fatal. Individual and organizational faults regarding the predictable, puzzling, human failures that will result in future WF deaths are addressed. The GMHS were individually, then collectively fixated with abandoning their Safety Zone to reengage, committing themselves at the worst possible time, to relocate to another Safety Zone - a form of collective tunnel vision. Our goal is to provoke meaningful discussion toward improved wildland firefighter safety with practical solutions derived from a long-established wildland firefighter expertise/performance in a fatality-prone profession. Wildfire fatalities are unavoidable, hence these proposals, applied to ongoing training, can significantly contribute to other well-thought-out and validated measures to reduce them

On Fast Large-Scale Program Analysis in Datalog

Designing and crafting a static program analysis is challenging due to the complexity of the task at hand. Among the challenges are modelling the semantics of the input language, finding suitable abstractions for the analysis, and handwriting efficient code for the analysis in a traditional imperative language such as C++. Hence, the development of static program analysis tools is costly in terms of development time and resources for real world languages. To overcome, or at least alleviate the costs of developing a static program analysis, Datalog has been proposed as a domain specific language (DSL).With Datalog, a designer expresses a static program analysis in the form of a logical specification. While a domain specific language approach aids in the ease of development of program analyses, it is commonly accepted that such an approach has worse runtime performance than handcrafted static analysis tools. In this work, we introduce a new program synthesis methodology for Datalog specifications to produce highly efficient monolithic C++ analyzers. The synthesis technique requires the re-interpretation of the semi-naïve evaluation as a scaffolding for translation using partial evaluation. To achieve high-performance, we employ staged compilation techniques and specialize the underlying relational data structures for a given Datalog specification. Experimentation on benchmarks for large-scale program analysis validates the superior performance of our approach over available Datalog tools and demonstrates our competitiveness with state-of-the-art handcrafted tools

Automated Generation of Microkinetics for Heterogeneously Catalyzed Reactions Considering Correlated Uncertainties

The study presents an ab-initio based framework for the automated construction of microkinetic mechanisms considering correlated uncertainties in all energetic parameters and estimation routines. 2000 unique microkinetic models were generated within the uncertainty space of the BEEF-vdW functional for the oxidation reactions of representative exhaust gas emissions from stoichiometric combustion engines over Pt(111) and compared to experiments through multiscale modeling. The ensemble of simulations stresses the importance of considering uncertainties. Within this set of first-principles-based models, it is possible to identify a microkinetic mechanism that agrees with experimental data. This mechanism can be traced back to a single exchange-correlation functional, and it suggests that Pt(111) could be the active site for the oxidation of light hydrocarbons. The study provides a universal framework for the automated construction of reaction mechanisms with correlated uncertainty quantification, enabling a DFT-constrained microkinetic model optimization for other heterogeneously catalyzed systems

Inhomogeneous Nucleation of Quark-Gluon Plasma in High Energy Nuclear Collisions

We estimate the probability that a hard nucleon-nucleon collision is able to nucleate a seed of quark--gluon plasma in the surrounding hot and dense hadronic matter formed during a central collision of two large nuclei at AGS energies. The probability of producing at least one such seed is on the order of 1-100\%. We investigate the influence of quark--gluon plasma formation on the observed multiplicity distribution and find that it may lead to noticable structure in the form of a bump or shoulder.Comment: 16 pages, latex and 12 ps figures available on reques

Quantitative Coding and Complexity Theory of Compact Metric Spaces

Specifying a computational problem requires fixing encodings for input and output: encoding graphs as adjacency matrices, characters as integers, integers as bit strings, and vice versa. For such discrete data, the actual encoding is usually straightforward and/or complexity-theoretically inessential (up to polynomial time, say); but concerning continuous data, already real numbers naturally suggest various encodings with very different computational properties. With respect to qualitative computability, Kreitz and Weihrauch (1985) had identified ADMISSIBILITY as crucial property for 'reasonable' encodings over the Cantor space of infinite binary sequences, so-called representations [doi:10.1007/11780342_48]: For (precisely) these does the sometimes so-called MAIN THEOREM apply, characterizing continuity of functions in terms of continuous realizers. We rephrase qualitative admissibility as continuity of both the representation and its multivalued inverse, adopting from [doi:10.4115/jla.2013.5.7] a notion of sequential continuity for multifunctions. This suggests its quantitative refinement as criterion for representations suitable for complexity investigations. Higher-type complexity is captured by replacing Cantor's as ground space with Baire or any other (compact) ULTRAmetric space: a quantitative counterpart to equilogical spaces in computability [doi:10.1016/j.tcs.2003.11.012]

Deficiency in origin licensing proteins impairs cilia formation: implications for the aetiology of meier-gorlin syndrome

Mutations in ORC1, ORC4, ORC6, CDT1, and CDC6, which encode proteins required for DNA replication origin licensing, cause Meier-Gorlin syndrome (MGS), a disorder conferring microcephaly, primordial dwarfism, underdeveloped ears, and skeletal abnormalities. Mutations in ATR, which also functions during replication, can cause Seckel syndrome, a clinically related disorder. These findings suggest that impaired DNA replication could underlie the developmental defects characteristic of these disorders. Here, we show that although origin licensing capacity is impaired in all patient cells with mutations in origin licensing component proteins, this does not correlate with the rate of progression through S phase. Thus, the replicative capacity in MGS patient cells does not correlate with clinical manifestation. However, ORC1-deficient cells from MGS patients and siRNA-mediated depletion of origin licensing proteins also have impaired centrosome and centriole copy number. As a novel and unexpected finding, we show that they also display a striking defect in the rate of formation of primary cilia. We demonstrate that this impacts sonic hedgehog signalling in ORC1-deficient primary fibroblasts. Additionally, reduced growth factor-dependent signaling via primary cilia affects the kinetics of cell cycle progression following cell cycle exit and re-entry, highlighting an unexpected mechanism whereby origin licensing components can influence cell cycle progression. Finally, using a cell-based model, we show that defects in cilia function impair chondroinduction. Our findings raise the possibility that a reduced efficiency in forming cilia could contribute to the clinical features of MGS, particularly the bone development abnormalities, and could provide a new dimension for considering developmental impacts of licensing deficiency