Acceleration of Chemical Kinetics Computation with the Learned Intelligent Tabulation (LIT) Method

In this work, a data-driven methodology for modeling combustion kinetics, Learned Intelligent Tabulation (LIT), is presented. LIT aims to accelerate the tabulation of combustion mechanisms via machine learning algorithms such as Deep Neural Networks (DNNs). The high-dimensional composition space is sampled from high-fidelity simulations covering a wide range of initial conditions to train these DNNs. The input data are clustered into subspaces, while each subspace is trained with a DNN regression model targeted to a particular part of the high-dimensional composition space. This localized approach has proven to be more tractable than having a global ANN regression model, which fails to generalize across various composition spaces. The clustering is performed using an unsupervised method, Self-Organizing Map (SOM), which automatically subdivides the space. A dense network comprised of fully connected layers is considered for the regression model, while the network hyper parameters are optimized using Bayesian optimization. A nonlinear transformation of the parameters is used to improve sensitivity to minor species and enhance the prediction of ignition delay. The LIT method is employed to model the chemistry kinetics of zero-dimensional H2-O2 and CH4-air combustion. The data-driven method achieves good agreement with the benchmark method while being cheaper in terms of computational cost. LIT is naturally extensible to different combustion models such as flamelet and PDF transport models

Alexithymia, impulsiveness, and psychopathology in Nonsuicidal self-injured adolescents

Introduction: Nonsuicidal self-injury (NSSI) is a multifaceted phenomenon and a major health issue among adolescents. A better understanding of self-injury comorbidities is crucial to improve our ability to assess, treat, and prevent NSSI. Purpose: This study aimed at analyzing some of the psychobehavioral correlates of NSSI: psychological problems, alexithymia, impulsiveness, and sociorelational aspects. Patients and methods: This was a case-control study. The clinical sample (n=33) included adolescents attending our unit for NSSI and other issues; the controls (n=79) were high-school students. Data were collected using six questionnaires: Youth Self-Report, Barratt\u2019s Impulsiveness Scale, Toronto Alexithymia Scale, Children\u2019s Depression Inventory, Symptom Checklist-90-R, and Child Behavior Checklist. Results: Cases scored significantly higher in all questionnaires. Habitual self-injurers scored higher on impulsiveness and alexithymia. The gesture\u2019s repetition seems relevant to the global clinical picture: habitual self-injurers appear more likely to seek help from the sociosanitary services. We found a difference between the self-injurers\u2019 and their parents\u2019 awareness of the disorder. Conclusion: Habitual self-injurers show signs of having difficulty with assessing the consequences of their actions (nonplanning impulsiveness) and the inability to manage their feelings. Given the significantly higher scores found for cases than for controls on all the psychopathological scales, NSSI can be seen as a cross-category psychiatric disorder, supporting the Diagnostic and Statistical Manual of Mental Disorders decision to include it as a pathological entity in its own right

Photocurrent study of all-printed photodetectors on paper made of different transition metal dichalcogenide nanosheets

We have inkjet-printed in-plane 'metal-semiconductor-metal' type photodetectors on paper, one of the cheapest flexible substrates, which is also recyclable and foldable, in contrast to traditional plastic substrates. The photodetectors are made by using graphene as electrodes and various transition metal dichalcogenides (TMDs) as photoactive component. In particular, we have tested MoS2, WS2, MoSe2 and MoTe2. Large differences in responsivity and sensitivity were observed for all of the TMDs measured, with MoS2 showing the highest sensitivity and MoTe2 producing the largest response. However, photodetectors made of MoTe2 show large decreases in responsivity after one week of exposure to air. The wavelength dependence of the responsivity in MoS2 based devices was further analyzed using a supercontinuum photocurrent spectroscopy setup, with the results suggesting a bolometric or photoelectric origin of the signal. We also report some simple approaches to enhance the device performance and tune the energy range at which the maximum in responsivity or sensitivity is observed

Silica SHB chiral Pc-L* copper complexes for halogen-free solvent cyclopropanation reactions

The grafting of the preformed Pc-L* (pyridine containing macrocyclic ligands) copper(I) complexes on different ordered and non-ordered silicas, and their use, under heterogeneous batch conditions, as catalysts for the olefin cyclopropanation are reported. High yields (up to 99%), good recyclability in halogen-free solvent reactions were obtained, together with negligible copper leaching (0.1% of total copper)

Transcriptome profiling of grapevine seedless segregants during berry development reveals candidate genes associated with berry weight

Indexación: Web of Science; PubMedBackground Berry size is considered as one of the main selection criteria in table grape breeding programs. However, this is a quantitative and polygenic trait, and its genetic determination is still poorly understood. Considering its economic importance, it is relevant to determine its genetic architecture and elucidate the mechanisms involved in its expression. To approach this issue, an RNA-Seq experiment based on Illumina platform was performed (14 libraries), including seedless segregants with contrasting phenotypes for berry weight at fruit setting (FST) and 6–8 mm berries (B68) phenological stages. Results A group of 526 differentially expressed (DE) genes were identified, by comparing seedless segregants with contrasting phenotypes for berry weight: 101 genes from the FST stage and 463 from the B68 stage. Also, we integrated differential expression, principal components analysis (PCA), correlations and network co-expression analyses to characterize the transcriptome profiling observed in segregants with contrasting phenotypes for berry weight. After this, 68 DE genes were selected as candidate genes, and seven candidate genes were validated by real time-PCR, confirming their expression profiles. Conclusions We have carried out the first transcriptome analysis focused on table grape seedless segregants with contrasting phenotypes for berry weight. Our findings contributed to the understanding of the mechanisms involved in berry weight determination. Also, this comparative transcriptome profiling revealed candidate genes for berry weight which could be evaluated as selection tools in table grape breeding programs.http://bmcplantbiol.biomedcentral.com/articles/10.1186/s12870-016-0789-

Grapevine field experiments reveal the contribution of genotype, the influence of environment and the effect of their interaction (GXE) on the berry transcriptome

Changes in the performance of genotypes in different environments are defined as genotype x environment (G x E) interactions. In grapevine (Vitis vinifera), complex interactions between different genotypes and cli- mate, soil and farming practices yield unique berry qualities. However, the molecular basis of this phe- nomenon remains unclear. To dissect the basis of grapevine G x E interactions we characterized berry transcriptome plasticity, the genome methylation landscape and within-genotype allelic diversity in two genotypes cultivated in three different environments over two vintages. We identified, through a novel data-mining pipeline, genes with expression profiles that were: unaffected by genotype or environment, genotype-dependent but unaffected by the environment, environmentally-dependent regardless of geno- type, and GxE-related. The GxE-related genes showed different degrees of within-cultivar allelic diversity in the two genotypes and were enriched for stress responses, signal transduction and secondary metabo- lism categories. Our study unraveled the mutual relationships between genotypic and environmental vari- ables during GxE interaction in a woody perennial species, providing a reference model to explore how cultivated fruit crops respond to diverse environments. Also, the pivotal role of vineyard location in deter- mining the performance of different varieties, by enhancing berry quality traits, was unraveled

Apparent digestibility and energy value of whole egg powder for broilers.

Resumo: Com a necessidade de buscar alimentos alternativos que visam baratear os custos na ração de frangos de corte e reaproveitar os resíduos de incubatório que compreendem material residual do processo de incubação, objetivou-se avaliar a digestibilidade e valor energético do ovo em pó desidratado para frangos de corte. Foram utilizados 300 frangos machos da linhagem COBB, distribuídos em delineamento experimental inteiramente casualizado, composto por dois tratamentos constituídos por cinco repetições, com três animais em cada repetição. O experimento foi composto por um tratamento controle (ração referência) e um tratamento composto por ração referência + 15% de ovo desidratado em pó. Foi utilizado o método de coleta total de excretas para realizar as análises. Nas avaliações foram constatadas 7,010Kcal/kg de energia metabolizável e coeficiente de digestibilidade da proteína bruta e da matéria seca de 86,81% e 72,17%, respectivamente, parâmetros estes que podem ser inclusos em tabelas compiladas de composição de alimentos para a alimentação das aves. Conclui-se que o Ovo em pó integral desidratado pode ser utilizado adequadamente na alimentação de frangos de corte, pois possui alto valor energético e boa digestibilidade, assim seguindo os parâmetros nutricionais descritos. Abstract: In the need to seek alternative feedstuffs that aim to reduce costs in broiler rations and the reuse of hatchery waste, It was aimed in this work to evaluate the digestibility and energetic value of dehydrated egg powder for broiler chicks. Three hundred male COBB broilers were used, the experimental design was completely randomized, consisting of two treatments, consisting of five replicates with three broilers in each replicate. Being, treatment A control, reference. And treatment B control, reference with 15% dehydrated egg powder. To perform the analyzes, the total excreta collection method was used. In the evaluations it was found 7.010Kcal / kg of metabolizable energy and digestibility coefficient of crude protein and dry matter of 86.81% and 72.17%, respectively. This data can be included in feedstuffs compositional nutrition tables for broiler feed. It can be concluded that dehydrated whole egg powder can be properly used in broiler feed because it has high energy value and good digestibility, thus following the nutritional parameters described above. Resumen: Con la necesidad de buscar alimentos alternativos que tengan como objetivo reducir los costos de alimentación de pollos de engorde y reutilizar los residuos de incubación que comprenden material residual del proceso de incubación, el objetivo fue evaluar la digestibilidad y el valor energético del huevo en polvo deshidratado para pollos de engorde. Se utilizaron 300 pollos de engorde COBB machos, distribuidos en un diseño completamente al azar, compuesto por dos tratamientos consistentes en cinco repeticiones, con tres animales en cada repetición. El experimento consistió en un tratamiento de control (dieta de referencia) y un tratamiento que consistía en una dieta de referencia + 15% de huevo en polvo deshidratado. El método de recolección total de excretas se utilizó para realizar los análisis. En las evaluaciones, se encontró que 7.010 Kcal / kg de energía metabolizable y coeficiente de digestibilidad de proteína cruda y materia seca eran 86.81% y 72.17%, respectivamente, siendo posible sua inclusión em tablas de composición de alimentos para aves. Se concluye que el huevo entero en polvo seco puede usarse adecuadamente en la alimentación del pollo de engorde, ya que tiene un alto valor energético y buena digestibilidad, siguiendo así los parámetros nutricionales descritos

Evaluation of liquid xylanase and phytase added after broiler feed pelletization.

Abstract: The objective of this study was to evaluate whether the addition of the enzymes phytase and xylanase, isolated or associated, in the liquid form after feed pelletization could improve energy utilization and digestibility of calcium and phosphorus by broiler chickens. Three experiments were performed using 120 birds each, divided into five treatments with eight replicates per group (n = 3), identified as: experiment 1 (xylanase: control, 1000 IU, 1500 IU, 2000 IU, 2500 IU), experiment 2 (phytase: control, 500 FTU, 1000 FTU, 1500 FTU, 2000 FTU), experiment 3 (xylanase + phytase: control, 3000 IU + 500 FTU, 3000 IU + 1000 FTU, 3000 IU + 1500 FTU, 3000 IU + 2000 FTU). Samples for digestibility tests were collected at 14 to 21 days of age. Therefore, the inclusion of liquid phytase and liquid phytase + xylanase after pelletization in broiler diets has become a relevant way to reduce the inclusion of inorganic P, which can reduce the cost of feed and P excretion in the environment. Furthermore, it is an interesting strategy to avoid enzyme denaturation in the pelleting process