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.

Costs estimates and rentability of the guava culture {psidium guajava l. patuma cv.) in monte alto county, Sao Paulo state

This work intended to calculate the rentability of the guava culture Paluma cv. in Monte Alto region-SP, estimating the costs of the implantation, maintenance, production and the gross income of this culture in the first three years of cultivation. The production system utilized refers to the cultural treatments usually used in this culture in the region. The costs estimates were based on the total operational costs methodology used by the Agricultural Economics Institute (I.E.A.). The results obtained showed that the implantation and maintenance costs of the culture, in the two first years was Rs7.402,31/alqueire. Considering the possibility that in guava orchard, on irrigated conditions, reach in the fourthy year a productivity of 80t/alqueire and that the current price is Rs0,20/kg, it is possible to estimate the gross income around of Rs16.000,00/alqueire, resulting in a net income of Rs9.497,06/alqueire.

Coil to extended coil transition in polygalacturonic acid: Conductometric titration and monte carlo simulations

The conformational transition from coil to extended coil for polygalacturonic acid has been studied by conductometric titrations and Monte Carlo simulations. The results of conductometric titrations at different polymer concentrations have been analyzed using the model proposed by Manning,1 which describes the conductivity of polyelectrolitic solutions. This experimental approach provides the transport factor and the average distance between charged groups at different degrees of ionization (α). The mean distances between charged groups have been compared with the values obtained by Monte Carlo simulations. In these simulations the polymer chain is modeled as a self-avoiding random walk in a cubic lattice. The monomers interact through the unscreened Coulombic potential. The ratio between the end-to-end distance and the number of ionized beads provides the average distance between charged monomers. The experimental and theoretical values are in good agreement for the whole range of ionization degrees accessed by conductometric titrations. These results suggest that the electrostatic interactions seem to be the major contribution for the coil to extended coil conformational change. The small deviations for α ≤ 0.5 suggests that the stiffness of the chain, associated with local interactions, becomes increasingly significant as the fraction of charged groups is decreased. © 2000 American Chemical Society.

Chronological Monte Carlo-based assessment of distribution system reliability

Regulatory authorities in many countries, in order to maintain an acceptable balance between appropriate customer service qualities and costs, are introducing a performance-based regulation. These regulations impose penalties, and in some cases rewards, which introduce a component of financial risk to an electric power utility due to the uncertainty associated with preserving a specific level of system reliability. In Brazil, for instance, one of the reliability indices receiving special attention by the utilities is the Maximum Continuous Interruption Duration per customer (MCID). This paper describes a chronological Monte Carlo simulation approach to evaluate probability distributions of reliability indices, including the MCID, and the corresponding penalties. In order to get the desired efficiency, modern computational techniques are used for modeling (UML -Unified Modeling Language) as well as for programming (Object- Oriented Programming). Case studies on a simple distribution network and on real Brazilian distribution systems are presented and discussed. © Copyright KTH 2006.

Monte Carlo and analytical calculation of lateral deflection of proton beams in homogeneous targets

Proton radiation therapy is a precise form of radiation therapy, but the avoidance of damage to critical normal tissues and the prevention of geographical tumor misses require accurate knowledge of the dose delivered to the patient and the verification of his position demand a precise imaging technique. In proton therapy facilities, the X-ray Computed Tomography (xCT) is the preferred technique for the planning treatment of patients. This situation has been changing nowadays with the development of proton accelerators for health care and the increase in the number of treated patients. In fact, protons could be more efficient than xCT for this task. One essential difficulty in pCT image reconstruction systems came from the scattering of the protons inside the target due to the numerous small-angle deflections by nuclear Coulomb fields. The purpose of this study is the comparison of an analytical formulation for the determination of beam lateral deflection, based on Molière's theory and Rutherford scattering with Monte Carlo calculations by SRIM 2008 and MCNPX codes. © 2010 American Institute of Physics.

Monte Carlo simulation applied in total reflection X-ray fluorescence: Preliminary results

The X-ray Fluorescence (XRF) analysis is a technique for the qualitative and quantitative determination of chemical constituents in a sample. This method is based on detection of the characteristic radiation intensities emitted by the elements of the sample, when properly excited. A variant of this technique is the Total Reflection X-ray Fluorescence (TXRF) that utilizes electromagnetic radiation as excitation source. In total reflection of X-ray, the angle of refraction of the incident beam tends to zero and the refracted beam is tangent to the sample support interface. Thus, there is a minimum angle of incidence at which no refracted beam exists and all incident radiation undergoes total reflection. In this study, we evaluated the influence of the energy variation of the beam of incident x-rays, using the MCNPX code (Monte Carlo NParticle) based on Monte Carlo method. © 2013 AIP Publishing LLC.

A pintura de Jesuíno do Monte Carmelo na Igreja da Ordem Terceira do Carmo em São Paulo

Pós-graduação em Artes - IA

Estudo conformacional de polianfóteros fracos utilizando simulações de Monte Carlo

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Programa nacional de alimentação escolar: sistematização, importância e presença no município de Monte Alto - SP

Pós-graduação em Alimentos e Nutrição - FCFAR

Variabilidade espacial de atributos do solo em áreas intensamente cultivadas nas regiões de Jaboticabal e Monte Alto - SP

Pós-graduação em Agronomia (Ciência do Solo) - FCAV

Gestão do ensino médio e sua articulação com o ensino superior: um estudo de caso nas escolas públicas de Monte Claro

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Diagnóstico do sitema de prevenção e combate a incêndios florestais na Fazenda Monte Alegre em Agudos

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

Estudo de percolação de clusters de Monte Carlo para o modelo de Ising bidimensional

Pós-graduação em Física - IFT

Estudo de Monte Carlo da produção de nova ressonância neutra decaindo em dois bósons vetoriais no experimento CMS

Pós-graduação em Física - IFT

Teoria quântica do campo escalar real com autoacoplamento quártico - simulações de Monte Carlo na rede com um algoritmo worm

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)