C-H center dot center dot center dot O and N-H center dot center dot center dot O hydrogen bonds in liquid amides investigated by Monte Carlo simulation

Monte Carlo simulations of liquid formamide, N-methylformamide (MF), and N,N-dimethylformamide (DMF) have been performed in the isothermal and isobaric ensemble at 298 K and 1 atm, aiming to investigate the C-H ... O and N-H ... O hydrogen bonds. The interaction energy was calculated using the classical 6-12 Lennard-Jones pairwise potential plus a Coulomb term on a rigid six-site molecular model with the potential parameters being optimized in this work. Theoretical values obtained for heat of vaporization and liquid densities are in good agreement with the experimental data. The radial distribution function [RDF, g(r)] obtained compare well with R-X diffraction data available. The RDF and molecular mechanics (MM2) minimization show that the C-H ... O interaction has a significant role in the structure of the three liquids. These results are supported by ab initio calculations. This Interaction is particularly important in the structure of MF. The intensity of the N-H ... O hydrogen bond is greater in the MF than formamide. This could explain some anomalous properties verified in MF. (C) 1997 John Wiley & Sons, Inc.

C - H ⋯ 0 and N - H ⋯ 0 hydrogen bonds in liquid amides investigated by monte carlo simulation

Monte Carlo simulations of liquid formamide, N-methylformamide (MF), and N, N-dimethytformamide (DMF) have been performed in the isothermal and isobaric ensemble at 298 K and 1 atm, aiming to investigate the C-H ⋯ O and N-H ⋯ O hydrogen bonds. The interaction energy was calculated using the classical 6-12 Lennard-Jones pairwise potential plus a Coulomb term on a rigid six-site molecular model with the potential parameters being optimized in this work. Theoretical values obtained for heat of vaporization and liquid densities are in good agreement with the experimental data. The radial distribution function [RDF, g(r)] obtained compare well with R-X diffraction data available. The RDF and molecular mechanics (MM2) minimization show that the C-H ⋯ O interaction has a significant role in the structure of the three liquids. These results are supported by ab initio calculations. This interaction is particularly important in the structure of MF. The intensity of the N - H ⋯ O hydrogen bond is greater in the MF than formamide. This could explain some anomalous properties verified in MF. © 1997 John Wiley & Sons, Inc.

Universal scaling in BCS superconductivity in three dimensions in non-s waves

The solutions of a renormalized BCS equation are studied in three space dimensions in s, p and d waves for finite-range separable potentials in the weak to medium coupling region. In the weak-coupling limit, the present BCS model yields a small coherence length ξ and a large critical temperature, T c, appropriate for some high-T c materials. The BCS gap, T c, ξ and specific heat C s(T c) as a function of zero-temperature condensation energy are found to exhibit potential-independent universal scalings. The entropy, specific heat, spin susceptibility and penetration depth as a function of temperature exhibit universal scaling below T c in p and d waves.

Water sorption thermodynamic properties applied to persimmon skin and pulp

Moisture equilibrium data of persimmon skin and pulp were determined using the static gravimetric method. Adsorption and desorption isotherms were obtained in the range of 20-70°C, to water activities (a w) from 0.02 to 0.85. The application of the GAB model to the experimental results, using direct nonlinear regression analysis, provided a good agreement between experimental and calculated values. The net isosteric heat of sorption was estimated from equilibrium sorption data, using the Clausius-Clapeyron equation. Isosteric heats of sorption were found to increase with increasing temperature and could be well adjusted by an exponential relationship. The enthalpy-entropy compensation theory was applied to sorption isotherms and plots of ΔH versus ΔS for skin and pulp provided the isokinetic temperatures, indicating an enthalpy controlled sorption process. © 2000 Elsevier Science B.V.

Structure and weak hydrogen bonds in liquid acetaldehyde

Monte Carlo simulations have been performed to investigate the structure and hydrogen bonds formation in liquid acetaldehyde. An all atom model for the acetaldehyde have been optimized in the present work. Theoretical values obtained for heat of vaporisation and density of the liquid are in good agreement with experimental data. Graphics of radial distribution function indicate a well structured liquid compared to other similar dipolar organic liquids. Molecular mechanics minimization in gas phase leads to a trimer of very stable structure. The geometry of this complex is in very good agreement with the rdf. The shortest site-site correlation is between oxygen and the carbonyl hydrogen, suggesting that this correlation play a important role in the liquid structure and properties. The O⋯H average distance and the C-H⋯O angle obtained are characteristic of weak hydrogen bonds.

The sugar cane vegetal residues unloaded in the sugar mill: Operational costs and physical characteristics

Brazil produced in 2002/03 season 317.87×106tons of sugar cane stalks and 36.88×106tons of vegetal residues (green leaves, dry leaves and tops) in a planted area of 4.61×106 hectares (ha). These residues have a useful heat of 3,613.14Mcal.t-1. Currently most of this biomass is burned as a pre-harvest practice. The doubt persists in the system type that it must be adopted to pick up, load, transport and unload this biomass at the sugar mill boilers. This study analyzed 22 variables related to operational costs and physical characteristics of these residues in a field situation using a JOHN DEERE® 6850 forage harvester with two different treatments: T1 and T2 (two types of rakes) with 6 repetitions each one. The geographic location of the studied area that belongs to COSTA PINTO MILL (COSAN® Group) is: Latitude 22°40'30S and Longitude 47°36'38W. The adopted methodology was proposed by Ripoli et al. (2002). The obtained results at a 5% level of significance showed that both treatments did not differed significantly between them. Some of the results were, where EBP stands for Oil Equivalent Barrel: Windrowing (T1=US$0.17.EBP-1 and US$9.59.ha-1, T2=US$0.08.EBP-1 and US$4.27.ha-1); Pick up (T1=US$1.31.EBP-1 and US$44.29.ha-1, T2 =US$1.37.EBP-1 and US$48.36.ha-1); Transportation (T1=US$1.27.EBP-1 and US$14,30.ha -1, T2=US$1.33.EBP-1 and US$14,80.ha -1), Unloading at the sugar mill (T1=US$0.30.EBP-1 and US$3.39.ha-1, T2=US$0.32.EBP-1 and US$3.51.ha-1); Total (T1=US$3.05.EBP-1 and US$71.57.ha-1, T2=US$3.10.EBP-1 and US$70.94.ha-1). Confronting the obtained data with the ones in the bibliography, this system revealed itself more expensive than the baling system or the integral harvest system using combines.

Efecto del método de secado en las propiedades termodinámicas de pulpa de mora en polvo

Three different types of maltodextrin encapsulated dehydrated blackberry fruit powders were obtained using vibrofluidized bed drying (VF), spray drying (SD), vacuum drying (VD), and freeze drying (FD). Moisture equilibrium data of blackberry pulp powders with 18% maltodextrin were determined at 20, 30, 40, and 50°C using the static gravimetric method for the water activity range of 0.06-0.90. Experimental equilibrium moisture content data versus water activity were fit to the Guggenheim-Anderson-de Boer (GAB) model. Agreement was found between experimental and calculated values. The isosteric heat of sorption of water was determined using the Clausius-Clapeyron equation from the equilibrium data; isosteric heats of sorption were found to increase with increasing temperature and could be adjusted by an exponential relationship. For freeze dried, vibrofluidized, and vacuum dried pulp powder samples, the isosteric heats of sorption were lower (more negative) than those calculated for spray dried samples. The enthalpy-entropy compensation theory was applied to sorption isotherms and plots of ΔH versus ΔS provided the isokinetic temperatures, indicating an enthalpy-controlled sorption process.

Associations between bioelectrical impedance parameters and cardiovascular events in chronic dialysis patients

Purpose: Malnutrition and fluid overload contribute to the poor cardiovascular prognosis of dialysis patients. Since bioelectrical impedance analysis is an option for the evaluation of body composition and for the monitoring of hydration state, it may assist in the identification of subjects at high cardiovascular risk. The objective of this study was to evaluate the association between bioelectrical impedance parameters and cardiovascular events. Methods: The association between bioelectrical impedance parameters and fatal and non-fatal cardiovascular outcome was evaluated in 145 dialysis patients. Results: The mean age of the population studied was 54.9 ± 15.4 years, 49.7 % were males, and 35.9 % had diabetes. Forty (27.6 %) patients developed cardiovascular events during the 16 months (8; 32) of follow-up. Comparison of patients with and without cardiovascular events revealed higher extracellular mass/body cell mass (ECM/BCM) and extracellular water/total body water ratios and higher C-reactive protein levels in the former. Survival analysis showed that an ECM/BCM ratio >1.2 and a phase angle <6° were associated with poor cardiovascular prognosis. Among nondiabetic patients, these parameters and capacitance were independently associated with cardiovascular events, suggesting that poor nutritional status and fluid overload are associated with the occurrence of these events. Conclusions: Phase angle, capacitance and ECM/BCM ratio are valuable parameters for the evaluation of cardiovascular prognosis, supporting the use of bioelectrical impedance for the clinical assessment of dialysis patients. © 2012 Springer Science+Business Media Dordrecht.

Dano por embebição em sementes de soja em função do teor de água inicial, cultivar e local de produção

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Obtenção e caracterização de filmes nanoestruturados de polianilina/látex de borracha natural

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

Propriedades físico-químicas de abacate submetido à secagem convectiva e desidratação osmótica

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Otimização para a obtençao de extrato aquoso de tremoço branco (Lupinus albus L.) adicionado de suco de pitanga

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Análise econômico-energética de utilização de resíduo industrial florestal para geração de energia térmica: um estudo de caso

Pós-graduação em Agronomia (Energia na Agricultura) - FCA

Aplicações de secagem para o aproveitamento de resíduos da banana, visando sua aplicação na indústria

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Estudo da secagem de polpa de coco verde em leito de jorro e viabilidade de sua utilização na indústria

Pós-graduação em Engenharia e Ciência de Alimentos - IBILCE