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.

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.

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)

Cálculo das funções de anisotropia e radial de dose para braquiterapia com semente de 192Ir em diferentes materiais de interesse em radiologia com o auxílio do programa baseado no método de Monte Carlo MCNPX

The brachytherapy braquiterapia is an x-ray modality radiotherapy in which stamped or halfstamped radioactive sources in format of seeds are used, wires or to one short distance, in contact or implanted to the fabric to be treated. All the treatment modalities require a previous planning. The formalism recommended for calculation of dose was considered by the AAPM for the first TG-43 Report. In it distributions of dose of isolated seeds measured and calculated by Monte Carlo method in water instead of with models half-empiricists. In this work we in accordance with present some preliminary results of the calculation of functions of radial anisotropy and of dose in the distance for seed of 192Ir, wide used in brachytherapy treatments of high tax of dose (HDR), with the aid of the program based on the Monte Carlo method MCNPX v2.50 (Mount Carlo N ParticleeXtended). The materials chosen in the simulation beyond water, had been MS20 and estriado muscle

A simulação de Monte Carlo como instrumento fundamental para a análise de viabilidade econômica: a implementação de uma fundição de ferro em uma empresa metalúrgica

In uncertainly economic scenarios, an economic feasibility analysis must be done to accept a project based on investment criteria, such as NPV and IRR, mainly because the shareholders tend to invest their budget in a project if it has a great chance to return their investments. The studied company outsources all of its foundry services, what makes it very dependent of its suppliers, because the products have a lower quality level, long delivery periods and high prices. Therefore, this work will analyze the project of building an iron-casting foundry to decrease the dependence of its suppliers. In order to develop this research, all needed data related to the construction of the foundry and sales were collected to create deterministic and probabilistic (Monte Carlo Simulation) cash flows using MsExcel® and Oracle's Crystal Ball® software. As a result, the project was found to be risky by the NPV and IRR in the case of this new production line supplying only the internal needs. However, when the company offers its services to the foundry market, the project turns to be feasible

Uso do método de Monte Carlo para simulação e detecção do espectro de raios-X gerado com feixes de elétrons em alvo de Molibdênio, utilizando o Geant4

The huge demand for procedures involving ionizing radiation promotes the need for safe methods of experimentation considering the danger of their biological e ects with consequent risk to humans. Brazilian's legislation prohibits experiments involving this type of radiation in humans through Decree 453 of Ministry of Health with determines that such procedures comply with the principles of justi cation, optimization and dose limitation. In this line, concurrently with the advancement of available computer processing power, computing simulations have become relevant in those situations where experimental procedures are too cost or impractical. The Monte Carlo method, created along the Manhattan Project duringWorldWar II, is a powerful strategy to simulations in computational physics. In medical physics, this technique has been extensively used with applications in diagnostics and cancer treatment. The objective of this work is to simulate the production and detection of X-rays for the energy range of diagnostic radiology, for molybdenum target, using the Geant4 toolkit. X-ray tubes with this kind of target material are used in diagnostic radiology, speci cally in mammography, one of the most used techniques for screening of breast cancer in women. During the simulations, we used di erent models for bremsstrahlung available in physical models for low energy, in situations already covered by the literature in earlier versions of Geant4. Our results show that although the physical situations seems qualitatively adequate, quantitative comparisons to available analytical data shows aws in the code of Geant4 Low Energy source

Estudo do método Monte Carlo e sua aplicação no modelo SIR

In this work we present a discussion and the results of the simulation of disease spread using the Monte Carlo method. The dissemination model is the SIR model and presents as main characteristic the disease evolution among individuals of the population subdivided into three groups: susceptible (S), infected (I) and recovered (R). The technique used is based on the introduction of transition probabilities S-> I and I->R to do the spread of the disease, they are governed by a Poisson distribution. The simulation of the spread of disease was based on the randomness introduced, taking into account two basic parameters of the model, the power of infection and average time of the disease. Considering appropriate values of these parameters, the results are presented graphically and analysis of these results gives information on a group of individuals react to the changes of these parameters and what are the chances of a disease becoming a pandemic

Application of reverse Monte Carlo simulations to diatomic molecules. Part 1. Noncomplete radial distribution functions

The reverse Monte Carlo (RMC) method generates sets of points in space which yield radial distribution functions (RDFS) that approximate those of the system of interest. Such sets of configurations should, in principle, be sufficient to determine the structural properties of the system. In this work we apply the RMC technique to fluids of hard diatomic molecules. The experimental RDFs of the hard-dimer fluid were generated by the conventional MC method and used as input in the RMC simulations. Our results indicate that the RMC method is only satisfactory in determining the local structure of the fluid studied by means of only mono-variable RDF. Also we suggest that the use of multi-variable RDFs would improve the technique significantly. However, the accuracy of the method turned out to be very sensitive to the variance of the input experimental RDF. © 1995.

Monte Carlo simulation of water-tetrahydrofuran mixtures

Monte Carlo simulations of water-tetrahydrofuran (THF) mixtures were performed in the isothermal-isobaric ensemble (NPT) at T = 298 K and p = 1 atm. The interaction energy was calculated using the TIP4P model for water and a five-site united atom representation for the THF molecule. The potential energy surfaces for water-THF interactions were obtained by using combining rules and the original potential functions used for pure liquids. Theoretical values obtained for the average interaction energy as a function of concentration are in good agreement with available experimental data. Results from the partitioning of the total interaction energy into water-water, water-THF and THF-THF contributions are presented. These results are useful to distinguish between the quantitative contributions of these molecular interactions to the energetic behavior of the water-THF mixing process. The radial distribution functions for HW-OTHF and OW-OTHF site-site interactions show the salient features of hydrogen-bonded liquids. Comparison of the average number of water-water complexes interacting through hydrogen bonding in water-THF and water-methanol mixtures shows an enhancement of the water-water coordination number in a THF rich environment. © 1995.

A Monte Carlo study of the anisotropic N=3 Ashkin-Teller model

The phase diagram of an asymmetric N = 3 Ashkin-Teller model is obtained by a numerical analysis which combines Monte Carlo renormalization group and reweighting techniques. Present results reveal several differences with those obtained by mean-field calculations and a Hamiltonian approach. In particular, we found Ising critical exponents along a line where Goldschmidt has located the Kosterlitz-Thouless multicritical point. On the other hand, we did find nonuniversal exponents along another transition line. Symmetry breaking in this case is very similar to the N = 2 case, since the symmetries associated to only two of the Ising variables are broken. However, for large values of the coupling constant ratio XW = W/K, when the only broken symmetry is of a hidden variable, we detected first-order phase transitions giving evidence supporting the existence of a multicritical point, as suggested by Goldschmidt, but in a different region of the phase diagram. © 2002 Elsevier Science B.V. All rights reserved.

Using the Ferrenberg-Swendsen Monte Carlo method for nonuniversal exponents

We use the method of Monte Carlo evolution in the coupling constant space of Ferrenberg and Swendsen to evaluate the nonuniversal exponent η* associated to a linear defect in a 2d Ising model. © 1989.