Calculation of three-phase methane-ethane binary clathrate hydrate phase equilibrium from Monte Carlo molecular simulations

Methane and ethane are the simplest hydrocarbon molecules that can form clathrate hydrates. Previous studies have reported methods for calculating the three-phase equilibrium using Monte Carlo simulation methods in systems with a single component in the gas phase. Here we extend those methods to a binary gas mixture of methane and ethane. Methane-ethane system is an interesting one in that the pure components form sII clathrate hydrate whereas a binary mixture of the two can form the sII clathrate. The phase equilibria computed from Monte Carlo simulations show a good agreement with experimental data and are also able to predict the sI-sII structural transition in the clathrate hydrate. This is attributed to the quality of the TIP4P/Ice and TRaPPE models used in the simulations. (C) 2014 Elsevier B.V. All rights reserved.

Probabilistic stress variation studies on composite single lap joint using Monte Carlo simulation

The work presented in this paper involves the stochastic finite element analysis of composite-epoxy adhesive lap joints using Monte Carlo simulation. A set of composite adhesive lap joints were prepared and loaded till failure to obtain their strength. The peel and shear strain in the bond line region at different levels of load were obtained using digital image correlation (DIC). The corresponding stresses were computed assuming a plane strain condition. The finite element model was verified by comparing the numerical and experimental stresses. The stresses exhibited a similar behavior and a good correlation was obtained. Further, the finite element model was used to perform the stochastic analysis using Monte Carlo simulation. The parameters influencing stress distribution were provided as a random input variable and the resulting probabilistic variation of maximum peel and shear stresses were studied. It was found that the adhesive modulus and bond line thickness had significant influence on the maximum stress variation. While the adherend thickness had a major influence, the effect of variation in longitudinal and shear modulus on the stresses was found to be little. (C) 2014 Elsevier Ltd. All rights reserved.

Experimentally validated Raman Monte Carlo simulation for a cuboid object to obtain Raman spectroscopic signatures for hidden material

In conventional Raman spectroscopic measurements of liquids or surfaces the preferred geometry for detection of the Raman signal is the backscattering (or reflection) mode. For non-transparent layered materials, sub-surface Raman signals have been retrieved using spatially offset Raman spectroscopy (SORS), usually with light collection in the same plane as the point of excitation. However, as a result of multiple scattering in a turbid medium, Raman photons will be emitted in all directions. In this study, Monte Carlo simulations for a three-dimensional layered sample with finite geometry have been performed to confirm the detectability of Raman signals at all angles and at all sides of the object. We considered a non-transparent cuboid container (high density polyethylene) with explosive material (ammonium nitrate) inside. The simulation results were validated with experimental Raman intensities. Monte Carlo simulation results reveal that the ratio of sub-surface to surface signals improves at geometries other than backscattering. In addition, we demonstrate through simulations the effects of the absorption and scattering coefficients of the layers, and that of the diameter of the excitation beam. The advantage of collecting light from all possible 4 angles, over other collection modes, is that this technique is not geometry specific and molecular identification of layers underneath non-transparent surfaces can be obtained with minimal interference from the surface layer. To what extent all sides of the object will contribute to the total signal will depend on the absorption and scattering coefficients and the physical dimensions. Copyright (c) 2015 John Wiley & Sons, Ltd.

Monte-Carlo simulation of surface crack growth rate for offshore structural steel E36-Z35

The Monte- Carlo method is used to simulate the surface fatigue crack growth rate for offshore structural steel E36-Z35, and to determine the distributions and relevance of the parameters in the Paris equation. By this method, the time and cost of fatigue crack propagation testing can be reduced. The application of the method is demonstrated by use of four sets of fatigue crack propagation data for offshore structural steel E36-Z35. A comparison of the test data with the theoretical prediction for surface crack growth rate shows the application of the simulation method to the fatigue crack propagation tests is successful.

A Generalized Soft-Sphere for Monte Carlo Simulation

A new collision model, called the generalized soft-sphere (GSS) model, is introduced. It has the same total cross section as the generalized hard-sphere model [Phys. Fluids A 5, 738 (1993)], whereas the deflection angle is calculated by the soft-sphere scattering model [Phys. Fluids A 3, 2459 (1991)]. In virtue of a two-term formula given to fit the numerical solutions of the collision integrals for the Lennard-Jones (6-12) potential and for the Stockmayer potential, the parameters involved in the GSS model are determined explicitly that may fully reproduce the transport coefficients under these potentials. Coefficients of viscosity, self-diffusion and diffusion for both polar and nonpolar molecules given by the GSS model and experiment are in excellent agreement over a wide range of temperature from low to high.

Efecto del sistema lactoperoxidasa en la conservación de la leche cruda en dos fincas de la comunidad Monte Rosa, El Rama - RAAS, Nicaragua

RESUMEN Con el objetivo de conocer el efecto del sistema lactoperoxidasa, mejor conocido como stabilak, para la conservación de la leche, se desarrollo un estudio en El Rama ubicado en la Región Autónoma Sur de Nicaragua, en las fincas El paraíso y Las Lomas, del 17 de Agosto al 24 de Septiembre – 2011, se determinaron dos tratamientos T1 con stabilak y T2 sin stabilak o testigo, se tomaron un total de 480 muestras y se analizaron, para valorar su calidad. En las fincas seleccionadas se realizó el muestreo, tres veces por semana, en cada día se tomaba tres muestras de leche, para cada una de ellas se les determinó la prueba de acidez (204 muestras) y la prueba de alcohol (204 muestras), excepto para la prueba de reductasa que se realizó una por día (72 muestras). Los datos, se pr ocesaron en los programas estadísticos SAS y SPSS. Se encontró que los mejores comportamientos de preservación de la leche fue en la finca Las Lomas y cuando se utilizó el stabilak, donde la acidez reportó veinte y siete muestras con acidez aceptable, de 1 5 a 16 ml NaOH 0.1N/100 ml, con la prueba de alcohol, veinte y siete muestras negativas, en cambio en El Paraíso, veinte y cuatro muestras con acidez aceptable y con la prueba de alcohol reportaron 27 muestras negativas. La clasificación de la leche, A, B y C, se realizó, con la prueba de Reductasa en: A Las Lomas con 13 muestras y El Paraíso con 8, en B: 10 muestras en El Paraíso, 5 en Las Lomas, en C no se reportó ninguna. En conclusión, el efecto del stabilak, mantiene los parámetros de calidad, según normativas nacional, Siendo el sistema lactoperoxidasa más eficaz, cuando se aplican las buenas prácticas de higiene en el ordeño.

Monte Carlo filtering and smoothing with application to time-varying spectral estimation

We develop methods for performing filtering and smoothing in non-linear non-Gaussian dynamical models. The methods rely on a particle cloud representation of the filtering distribution which evolves through time using importance sampling and resampling ideas. In particular, novel techniques are presented for generation of random realisations from the joint smoothing distribution and for MAP estimation of the state sequence. Realisations of the smoothing distribution are generated in a forward-backward procedure, while the MAP estimation procedure can be performed in a single forward pass of the Viterbi algorithm applied to a discretised version of the state space. An application to spectral estimation for time-varying autoregressions is described.

Permeability of Fractal Porous Media by Monte Carlo Simulations

The permeability of the fractal porous media is simulated by Monte Carlo technique in this work. Based oil the fractal character of pore size distribution in porous media, the probability models for pore diameter and for permeability are derived. Taking the bi-dispersed fractal porous media as examples, the permeability calculations are performed by the present Monte Carlo method. The results show that the present simulations present a good agreement compared with the existing fractal analytical solution in the general interested porosity range. The proposed simulation method may have the potential in prediction of other transport properties (such as thermal conductivity, dispersion conductivity and electrical conductivity) in fractal porous media, both saturated and unsaturated.

Bayesian model selection for time series using Markov chain Monte Carlo

We present a stochastic simulation technique for subset selection in time series models, based on the use of indicator variables with the Gibbs sampler within a hierarchical Bayesian framework. As an example, the method is applied to the selection of subset linear AR models, in which only significant lags are included. Joint sampling of the indicators and parameters is found to speed convergence. We discuss the possibility of model mixing where the model is not well determined by the data, and the extension of the approach to include non-linear model terms.

Pressure and thermal effects on elastic properties of single crystal alpha-Al2O3 from Monte-Carlo simulation

A rectangular structural unit cell of a-Al2O3 is generated from its hexagonal one. For the rectangular structural crystal with a simple interatomic potential [Matsui, Mineral Mag. 58A, 571 (1994)], the relations of lattice constants to homogeneous pressure and temperature are calculated by using Monte-Carlo method at temperature 298K and 0 GPa, respectively. Both numerical results agree with experimental ones fairly well. By comparing pair distribution function, the crystal structure of a-Al2O3 has no phase transition in the range of systematic parameters. Based on the potential model, pressure dependence of isothermal bulk moduli is predicted. Under variation of general strains, which include of external and internal strains, elastic constants of a-Al2O3 in the different homogeneous load are determined. Along with increase of pressure, axial elastic constants increase appreciably, but nonaxial elastic constants are slowly changed.

Reproduccion de piña (Ananas comosus L. Merrill) a partir de tallos e hijos en los cultivares Cayena lisa y monte lirio

Se determinó el efecto del tipo de material vegetativo y del regulador de crecimiento (Hoja verde 48 SL) sobre la brotación de yemas en los cultivares de piña (Ananas comosus L. Merrill) Cayena Lisa (CL) y Monte Lirio (ML). Se establecieron tres ensayos en arreglo de diseño de bloques completos al azar en canteros de arena. En el primer ensayo se evaluó durante tres cortes (cada 30 días) el empleo detallo entero de planta adulta(TE), tallo de planta adulta cortado longitudinalmente (TCL), tallo de planta adulta cortado transversalmente (TCT) y tallo entero de hijo (HE) en el cultivar ML; en el segundo ensayo se evaluaron TE y TCT en el cultivar CL. En el tercer ensayo se estudió la aplicación de 0.5, 1.0 y 2.0 ml l-1 agua de Hoja verde 48 SL y el testigo en el cultivar ML, durante doscortes. Se comparó la brotación de los cultivares CL y ML usando TE y TCT. A los datos de longitud (cm), grosor (cm), peso (g), número de hojas e hijos por tratamiento se les realizó análisis de varianza y separación de media (Waller-Duncan,α = 5%). En el primer ensayo no hubo diferencia significativa en número de brotes, sin embargo los provenientes TE presentaron mayor peso (8.0 y 9.3 g), grosor (1.35 cm) y longitud (8.02 cm). En el segundo ensayo hubo diferencias significativas solamente en número de brotes en el corte 1, TE produjo 2.1 brotes. TCL usando TE registró los mejores promedios en longitud, grosor, peso, número de hojas e hijos. En el tercer ensayo no hubo diferencias significativas entre los tratamientos, a excepción del corte 1 donde presentó la mayor longitud el testigo (11.60 cm). Se produjeron 800 plantas en total, la mayoría establecidas en el campo.

Forward Smoothing Using Sequential Monte Carlo

Sequential Monte Carlo (SMC) methods are a widely used set of computational tools for inference in non-linear non-Gaussian state-space models. We propose a new SMC algorithm to compute the expectation of additive functionals recursively. Essentially, it is an on-line or "forward only" implementation of a forward filtering backward smoothing SMC algorithm proposed by Doucet, Godsill and Andrieu (2000). Compared to the standard \emph{path space} SMC estimator whose asymptotic variance increases quadratically with time even under favorable mixing assumptions, the non asymptotic variance of the proposed SMC estimator only increases linearly with time. We show how this allows us to perform recursive parameter estimation using an SMC implementation of an on-line version of the Expectation-Maximization algorithm which does not suffer from the particle path degeneracy problem.