Cellulose pyrolysis and quantum chemistry

Cellulose is the major constituent of most plants of interest as renewable sources of energy and is the most extensively studied form of biomass or biomass constituent. Predicting the mass loss and product yields when cellulose is subjected to increased temperature represents a fundamental problem in the thermal release of biomass energy. Unfortunately, at this time, there is no internally consistent model of cellulose pyrolysis that can organize the varied experimental data now available or provide a guide for additional experiments. Here, we present a model of direct cellulose pyrolysis using a multistage decay scheme that we first presented in the IJQC in 1984. This decay scheme can, with the help of an inverse method of assigning reaction rates, provide a reasonable account of the direct fast pyrolysis yield measurements. The model is suggestive of dissociation states of d-glucose (C6H10O5,), the fundamental cellulose monomer. The model raises the question as to whether quantum chemistry could now provide the dissociation energies for the principal breakup modes of glucose into C-1, C-2, C-3, C-4, and C-5 compounds. These calculations would help in achieving a more fundamental description of volatile generation from cellulose pyrolysis and could serve as a guide for treating hemicellulose and lignin, the other major biomass constituents. Such advances could lead to the development of a predictive science of biomass pyrolysis that would facilitate the design of liquifiers and gasifiers based upon renewable feedstocks. (C) 1998 John Wiley & Sons, Inc.

Elastic scattering and the proton form factor

We use the QCD pomeron model proposed by Landshoff and Nachtmann to compute the differential and the total cross-sections for pp scattering in order to discuss a QCD-based approach to the proton form factor. This model is quite dependent on the experimental electromagnetic form factor, and it is not totally clear why this form factor gives good results even at moderate transferred momentum. We exchange the electromagnetic form factor by the asymptotic QCD proton form factor determined by Brodsky and Lepage (BL) plus a prescription for its low energy behavior dictated by the existence of a dynamically generated gluon mass. We fit the data with this QCD inspired form factor and a value for the dynamical gluon mass consistent with the ones determined in the literature. Our results also provide a determination of the proton wave function at the origin, which appears in the BL form factor.

Gauged thirring model in the Heisenberg picture

We consider the (2+1)-dimensional gauged Thirring model in the Heisenberg picture. In this context we evaluate the vacuum polarization tensor as well as the corrected gauge boson propagator and address the issues of generation of mass and dynamics for the gauge boson (in the limits of QED 3 and Thirring model as a gauge theory, respectively) due to the radiative corrections.

A influência do Arco do Desmatamento sobre o ciclo hidrológico da Amazônia

Este trabalho buscou quantificar algumas alterações no ciclo hidrológico da Amazônia propiciadas pelo desmatamento da região, principalmente devido à faixa conhecida como "Arco do Desmatamento". Neste sentido, foram realizados experimentos numéricos utilizando o modelo BRAMS (Brazilian Regional Atmospheric Modeling System) tendo o submodelo de vegetação dinâmica GEMTM (General Energy and Mass Transport Model) a ele acoplado. Foram investigados os impactos causados pelo Arco do Desmatamento atual em relação à floresta intacta, bem como as futuras modificações, causados pelo avanço do desmatamento até o ano de 2050. Como condições de contorno na superfície para o modelo BRAMS, foram usados cenários oriundos de modelos empíricos de desmatamento para os anos de 2002 e 2050. Os resultados mostraram que o avanço do Arco do Desmatamento até 2050 tem uma complexa relação com as variáveis analisadas. Por exemplo, a precipitação apresentou distribuição espacial heterogênea, com áreas de anomalias positivas e negativas que se mostraram coerentes com as anomalias de outras variáveis, como a evapotranspiração e a divergência de umidade. Também foram encontradas algumas áreas que evidenciaram as possíveis influências dos grandes rios e topografia da região sobre essa precipitação. Os balanços de radiação e energia também foram afetados pelo desmatamento, sendo que grande parte das alterações é devido à mudança do albedo da superfície, a qual ocorre com a substituição da floresta pela pastagem. Quanto às alterações propiciadas pelo Arco do Desmatamento atual em relação à floresta intacta, foi observado que todas as variáveis foram afetadas, entretanto a maioria dos impactos ainda é localizada sobre a área mais afetada pelo desmatamento, diferentemente dos resultados encontrados para o cenário de 2050, onde as modificações já se dão a nível regional.

Reading model to estimate optimum economic intakes of amino acids for poultry

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Ressonâncias planetárias spin-órbita com perturbação de terceiro corpo

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Wind forecasting over complex terrain

[EN]In this paper we introduce a new methodology for wind field forecasting over complex terrain. The idea is to use the predictions of the HARMONIE mesoscale model as the input data for an adaptive finite element mass consistent wind model [1, 2]. A description of the HARMONIE Non-Hydrostatic Dynamics can be found in [3]. The HARMONIE results (obtained with a maximum resolution about 1 Km) are refined in a local scale (about a few meters)...

Three-dimensional simulation of wind fields and air pollution over complex terrain

[EN]In this talk we introduce a new methodology for wind field simulation or forecasting over complex terrain. The idea is to use wind measurements or predictions of the HARMONIE mesoscale model as the input data for an adaptive finite element mass consistent wind model [1,2]. The method has been recently implemented in the freely-available Wind3D code [3]. A description of the HARMONIE Non-Hydrostatic Dynamics can be found in [4]. The results of HARMONIE (obtained with a maximum resolution about 1 Km) are refined by the finite element model in a local scale (about a few meters). An interface between both models is implemented such that the initial wind field approximation is obtained by a suitable interpolation of the HARMONIE results…

3-D wind field simulation over complex terrain

[EN]A new methodology for wind field simulation or forecasting over complex terrain is introduced. The idea is to use wind measurements or predictions of the HARMONIE mesoscale model as the input data for an adaptive finite element mass consistent wind model. The method has been recently implemented in the freely-available Wind3D code. A description of the HARMONIE Non-Hydrostatic Dynamics can be found in. HARMONIE provides wind prediction with a maximum resolution about 1 Km that is refined by the finite element model in a local scale (about a few meters). An interface between both models is implemented such that the initial wind field approximation is obtained by a suitable interpolation of the HARMONIE results…

Anatomically-Driven Soft-Tissue Simulation Strategy for Cranio-Maxillofacial Surgery Using Facial Muscle Template Model

We propose a computationally efficient and biomechanically relevant soft-tissue simulation method for cranio-maxillofacial (CMF) surgery. A template-based facial muscle reconstruction was introduced to minimize the efforts on preparing a patient-specific model. A transversely isotropic mass-tensor model (MTM) was adopted to realize the effect of directional property of facial muscles in reasonable computation time. Additionally, sliding contact around teeth and mucosa was considered for more realistic simulation. Retrospective validation study with postoperative scan of a real patient showed that there were considerable improvements in simulation accuracy by incorporating template-based facial muscle anatomy and sliding contact.

Protein and lipid binding parameters in rainbow trout (Oncorhynchus mykiss) blood and liver fractions to extrapolate from an in vitro metabolic degradation assay to in vivo bioaccumulation potential of hydrophobic organic chemicals

Binding of hydrophobic chemicals to colloids such as proteins or lipids is difficult to measure using classical microdialysis methods due to low aqueous concentrations, adsorption to dialysis membranes and test vessels, and slow kinetics of equilibration. Here, we employed a three-phase partitioning system where silicone (polydimethylsiloxane, PDMS) serves as a third phase to determine partitioning between water and colloids and acts at the same time as a dosing device for hydrophobic chemicals. The applicability of this method was demonstrated with bovine serum albumin (BSA). Measured binding constants (K(BSAw)) for chlorpyrifos, methoxychlor, nonylphenol, and pyrene were in good agreement with an established quantitative structure-activity relationship (QSAR). A fifth compound, fluoxypyr-methyl-heptyl ester, was excluded from the analysis because of apparent abiotic degradation. The PDMS depletion method was then used to determine partition coefficients for test chemicals in rainbow trout (Oncorhynchus mykiss) liver S9 fractions (K(S9w)) and blood plasma (K(bloodw)). Measured K(S9w) and K(bloodw) values were consistent with predictions obtained using a mass-balance model that employs the octanol-water partition coefficient (K(ow)) as a surrogate for lipid partitioning and K(BSAw) to represent protein binding. For each compound, K(bloodw) was substantially greater than K(S9w), primarily because blood contains more lipid than liver S9 fractions (1.84% of wet weight vs 0.051%). Measured liver S9 and blood plasma binding parameters were subsequently implemented in an in vitro to in vivo extrapolation model to link the in vitro liver S9 metabolic degradation assay to in vivo metabolism in fish. Apparent volumes of distribution (V(d)) calculated from the experimental data were similar to literature estimates. However, the calculated binding ratios (f(u)) used to relate in vitro metabolic clearance to clearance by the intact liver were 10 to 100 times lower than values used in previous modeling efforts. Bioconcentration factors (BCF) predicted using the experimental binding data were substantially higher than the predicted values obtained in earlier studies and correlated poorly with measured BCF values in fish. One possible explanation for this finding is that chemicals bound to proteins can desorb rapidly and thus contribute to metabolic turnover of the chemicals. This hypothesis remains to be investigated in future studies, ideally with chemicals of higher hydrophobicity.

Search for Dark Matter in Events with a Hadronically Decaying W or Z Boson and Missing Transverse Momentum in pp Collisions at root s=8 TeV with the ATLAS Detector

A search is presented for dark matter pair production in association with a W or Z boson in pp collisions representing 20.3 fb(-1) of integrated luminosity at root s = 8 TeV using data recorded with the ATLAS detector at the Large Hadron Collider. Events with a hadronic jet with the jet mass consistent with a W or Z boson, and with large missing transverse momentum are analyzed. The data are consistent with the standard model expectations. Limits are set on the mass scale in effective field theories that describe the interaction of dark matter and standard model particles, and on the cross section of Higgs production and decay to invisible particles. In addition, cross section limits on the anomalous production of W or Z bosons with large missing transverse momentum are set in two fiducial regions.

Search for direct top squark pair production in events with a Z boson, b-jets and missing transverse momentum in √s=8 TeV pp collisions with the ATLAS detector

A search is presented for direct top squark pair production using events with at least two leptons including a same-flavour opposite-sign pair with invariant mass consistent with the Z boson mass, jets tagged as originating from b-quarks and missing transverse momentum. The analysis is performed with proton–proton collision data at √ s = 8 TeV collected with the ATLAS detector at the LHC in 2012 corresponding to an integrated luminosity of 20.3 fb−1. No excess beyond the Standard Model expectation is observed. Interpretations of the results are provided in models based on the direct pair production of the heavier top squark state (˜t2) followed by the decay to the lighter top squark state (˜t1) via ˜t2 → Z ˜t1, and for ˜t1 pair production in natural gaugemediated supersymmetry breaking scenarios where the neutralino (˜χ 01 ) is the next-to-lightest supersymmetric particle and decays producing a Z boson and a gravitino ( ˜G ) via the ˜χ 01→ Z ˜G process.

Geochemistry of Lesser Antilles lavas

We present new U-series disequilibrium and radiogenic isotope data for 7 mafic lavas from the Lesser Antilles arc. These are combined with published data in an internally consistent model that quantitatively estimates the amount of sediment and fluid added to the source of the Lesser Antilles arc system. Some lavas form an array consistent with bulk sediment addition (0.2-2%) whereas others appear to require addition of 0.4-2% sediment melt, particularly in the south of the arc. Evidence for both bulk sediment and sediment melt addition can be found within both the northern and central sections of the arc suggesting a thermal structure whereby the upper portions of the subducted sediment pile lie close to their solidus beneath much of the arc. Addition of up to 5% fluid derived from altered oceanic crust to these sediment enriched mantle wedge source regions can simulate the majority of the lavas on a plot of 207Pb/204Pb versus Ce/Pb. By taking into account the range in calculated wedge compositions and allowing for some mobility of Th in the fluid, the same model can also account for much of the observed range of U-Th-Ra disequilibria, especially if the eclogitic residue contains trace amounts of rutile. The implication of this more complex model is that the time scales for fluid addition and differentiation could be significantly shorter than those estimated in some previous studies.

(Table 1) Correlation of precipitation and winter mass balance (bw) at Storbreen, Norway

Measurements of winter balance (bw) and summer balance (bs) have been carried out at Storbreen since 1949. Here we apply a simple mass balance model to study the climate sensitivity and to reconstruct the mass balance series prior to 1949. The model is calibrated and validated with data from an automatic weather station (AWS) operating in the ablation zone of Storbreen since 2001. Regression analysis revealed that bw was best modelled using precipitation data southwest of the glacier. Results from the model compared well with reported mass balance values for the period 1949-2006, obtained correlations (r) for bw and bs varied between 0.83 and 0.87 depending on model set up. Reconstruction of the mass balance series for the period 1924/1925-1948/1949 suggested a cumulative mass deficit of c. 30 m w.e. mainly due to highly negative summer balances, but also lower bw than the average for 1949-2006. Calculated change in specific mass balance for a ±1°C change in air temperature was ±0.55 m w.e., whereas a ±10 % increase in precipitation represented a change of ± 0.20 m w.e. Model results further indicated that for a 2°C warming, the ablation season will be extended by c. 30 days and that the period of ice melt at the AWS location will increase from c. 40 to c. 80 days.