Simulating the Initial Stage of Phenolic Resin Carbonization via the ReaxFF Reactive Force Field

Pyrolysis of phenolic resins leads to carbon formation. Simulating this resin-to-carbon process atomistically is a daunting task. In this paper, we attempt to model the initial stage of this process by using the ReaxFF reactive force field, which bridges quantum mechanical and molecular mechanical methods. We run molecular dynamics simulations to examine the evolution of small molecules at different temperatures. The main small-molecule products found include H_2O, H_2, CO, and C_2H_2. We find multiple pathways leading to H_2O formation, including a frequent channel via β-H elimination, which has not been proposed before. We determine the reaction barrier for H_2O formation from the reaction rates obtained at different temperatures. We also discuss the relevance of our simulations to previous experimental observations. This work represents a first attempt to model the resin-to-carbon process atomistically

Weather, climate and the nature of predictability

The prediction and simulation of future weather and climate is a key ingredient in good weather risk management. This chapter briefly reviews the nature and underlying sources of predictability on timescales from hours-ahead to centuries-ahead. The traditional distinction between ‘weather’ and ‘climate’ predictions is described, and the role of recent scientific developments in driving a convergence of these two classic problems is highlighted. The chapter concludes by outlining and comparing the two main strategies used for creating weather and climate predictions, and discussing the challenges of using predictions in quantitative applications

IEA EBC Annex 57 ‘Evaluation of Embodied Energy and CO_2eq for Building Construction'

The current regulations to reduce energy consumption and greenhouse gas emissions (GHG) from buildings have focused on operational energy consumption. Thus legislation excludes measurement and reduction of the embodied energy and embodied GHG emissions over the building life cycle. Embodied impacts are a significant and growing proportion and it is increasingly recognized that the focus on reducing operational energy consumption needs to be accompanied by a parallel focus on reducing embodied impacts. Over the last six years the Annex 57 has addressed this issue, with researchers from 15 countries working together to develop a detailed understanding of the multiple calculation methods and the interpretation of their results. Based on an analysis of 80 case studies, Annex 57 showed various inconsistencies in current methodological approaches, which inhibit comparisons of results and difficult development of robust reduction strategies. Reinterpreting the studies through an understanding of the methodological differences enabled the cases to be used to demonstrate a number of important strategies for the reduction of embodied impacts. Annex 57 has also produced clear recommendations for uniform definitions and templates which improve the description of system boundaries, completeness of inventory and quality of data, and consequently the transparency of embodied impact assessments

Tissue Localization and Extracellular Matrix Degradation by PI, PII and PIII Snake Venom Metalloproteinases: Clues on the Mechanisms of Venom-Induced Hemorrhage

20 páginas, 4 figuras, 3 tablas y 7 tablas en material suplementario.Snake venom hemorrhagic metalloproteinases (SVMPs) of the PI, PII and PIII classes were compared in terms of tissue localization and their ability to hydrolyze basement membrane components in vivo, as well as by a proteomics analysis of exudates collected in tissue injected with these enzymes. Immunohistochemical analyses of co-localization of these SVMPs with type IV collagen revealed that PII and PIII enzymes co-localized with type IV collagen in capillaries, arterioles and post-capillary venules to a higher extent than PI SVMP, which showed a more widespread distribution in the tissue. The patterns of hydrolysis by these three SVMPs of laminin, type VI collagen and nidogen in vivo greatly differ, whereas the three enzymes showed a similar pattern of degradation of type IV collagen, supporting the concept that hydrolysis of this component is critical for the destabilization of microvessel structure leading to hemorrhage. Proteomic analysis of wound exudate revealed similarities and differences between the action of the three SVMPs. Higher extent of proteolysis was observed for the PI enzyme regarding several extracellular matrix components and fibrinogen, whereas exudates from mice injected with PII and PIII SVMPs had higher amounts of some intracellular proteins. Our results provide novel clues for understanding the mechanisms by which SVMPs induce damage to the microvasculature and generate hemorrhage.This work was performed in partial fulfillment of the requirements for the PhD degree for Cristina Herrera at Universidad de Costa Rica.Peer reviewe

DJ-1 interacts with and regulates paraoxonase-2, an enzyme critical for neuronal survival in response to oxidative stress.

Loss-of-function mutations in DJ-1 (PARK7) gene account for about 1% of all familial Parkinson's disease (PD). While its physiological function(s) are not completely clear, DJ-1 protects neurons against oxidative stress in both in vitro and in vivo models of PD. The molecular mechanism(s) through which DJ-1 alleviates oxidative stress-mediated damage remains elusive. In this study, we identified Paraoxonase-2 (PON2) as an interacting target of DJ-1. PON2 activity is elevated in response to oxidative stress and DJ-1 is crucial for this response. Importantly, we showed that PON2 deficiency hypersensitizes neurons to oxidative stress induced by MPP+ (1-methyl-4-phenylpyridinium). Conversely, over-expression of PON2 protects neurons in this death paradigm. Interestingly, PON2 effectively rescues DJ-1 deficiency-mediated hypersensitivity to oxidative stress. Taken together, our data suggest a model by which DJ-1 exerts its antioxidant activities, at least partly through regulation of PON2

Statistical Properties of Charmonium Spectrum and a New Mechanism of J/\psi Suppression

The statistical properties of Charmonium energy spectrum determined by the Bethe-Salpeter equation are investigated. It is found that the regular motion of the $c\bar{c}$ system can be expected at a small value of color screening mass but the chaotic motion at a large one. It is shown that the level mixing due to color screening serves as a new mechanism resulting in the J/$\psi$ suppression. Moreover, this kind of suppression can occur before the color screening mass reaches its critical value for J/$\psi$ dissociation. It implies that a strong J/$\psi$ suppression is possible in the absence of dissociation of J/$\psi$.Comment: 13 latex pages, 2 figures. Phys. Rev. C in pres

Higgs Interference Effects in \Pg \Pg \to \PZ\PZ and their Uncertainty

Interference between the Standard Model Higgs boson and continuum contributions is considered in the heavy-mass scenario. Results are available at leading order for the background. It is discussed how to combine the result with the next-to-next-to-leading order Higgs production cross-section and a proposal for estimating the associated theoretical uncertainty is presented.Comment: 25 pages, 10 figures; improved numerical accuracy, Numerics updated, conclusions unchanged, references added. v

Testing KiDS cross-correlation redshifts with simulations

Measuring cosmic shear in wide-field imaging surveys requires accurate knowledge of the redshift distribution of all sources. The clustering-redshift technique exploits the angular cross-correlation of a target galaxy sample with unknown redshifts and a reference sample with known redshifts. It represents an attractive alternative to colour-based methods of redshift calibration. Here we test the performance of such clustering redshift measurements using mock catalogues that resemble the Kilo-Degree Survey (KiDS). These mocks are created from the MICE simulation and closely mimic the properties of the KiDS source sample and the overlapping spectroscopic reference samples. We quantify the performance of the clustering redshifts by comparing the cross-correlation results with the true redshift distributions in each of the five KiDS photometric redshift bins. Such a comparison to an informative model is necessary due to the incompleteness of the reference samples at high redshifts. Clustering mean redshifts are unbiased at |Δz|< 0.006 under these conditions. The redshift evolution of the galaxy bias of the reference and target samples represents one of the most important systematic errors when estimating clustering redshifts. It can be reliably mitigated at this level of precision using auto-correlation measurements and self-consistency relations, and will not become a dominant source of systematic error until the arrival of Stage-IV cosmic shear surveys. Using redshift distributions from a direct colour-based estimate instead of the true redshift distributions as a model for comparison with the clustering redshifts increases the biases in the mean to up to |Δz|∼0.04. This indicates that the interpretation of clustering redshifts in real-world applications will require more sophisticated (parameterised) models of the redshift distribution in the future. If such better models are available, the clustering-redshift technique promises to be a highly complementary alternative to other methods of redshift calibration