Computer simulation of random parckings for self-similar particle size distributions in soil and granular materials: porosity and pore size distribution

A 2D computer simulation method of random packings is applied to sets of particles generated by a self-similar uniparametric model for particle size distributions (PSDs) in granular media. The parameter p which controls the model is the proportion of mass of particles corresponding to the left half of the normalized size interval [0,1]. First the influence on the total porosity of the parameter p is analyzed and interpreted. It is shown that such parameter, and the fractal exponent of the associated power scaling, are efficient packing parameters, but this last one is not in the way predicted in a former published work addressing an analogous research in artificial granular materials. The total porosity reaches the minimum value for p = 0.6. Limited information on the pore size distribution is obtained from the packing simulations and by means of morphological analysis methods. Results show that the range of pore sizes increases for decreasing values of p showing also different shape in the volume pore size distribution. Further research including simulations with a greater number of particles and image resolution are required to obtain finer results on the hierarchical structure of pore space.

XSophe-Sophe-XeprView (R). A computer simulation software suite (v. 1.1.3) for the analysis of continuous wave EPR spectra

The XSophe-Sophe-XeprView((R)) computer simulation software suite enables scientists to easily determine spin Hamiltonian parameters from isotropic, randomly oriented and single crystal continuous wave electron paramagnetic resonance (CW EPR) spectra from radicals and isolated paramagnetic metal ion centers or clusters found in metalloproteins, chemical systems and materials science. XSophe provides an X-windows graphical user interface to the Sophe programme and allows: creation of multiple input files, local and remote execution of Sophe, the display of sophelog (output from Sophe) and input parameters/files. Sophe is a sophisticated computer simulation software programme employing a number of innovative technologies including; the Sydney OPera HousE (SOPHE) partition and interpolation schemes, a field segmentation algorithm, the mosaic misorientation linewidth model, parallelization and spectral optimisation. In conjunction with the SOPHE partition scheme and the field segmentation algorithm, the SOPHE interpolation scheme and the mosaic misorientation linewidth model greatly increase the speed of simulations for most spin systems. Employing brute force matrix diagonalization in the simulation of an EPR spectrum from a high spin Cr(III) complex with the spin Hamiltonian parameters g(e) = 2.00, D = 0.10 cm(-1), E/D = 0.25, A(x) = 120.0, A(y) = 120.0, A(z) = 240.0 x 10(-4) cm(-1) requires a SOPHE grid size of N = 400 (to produce a good signal to noise ratio) and takes 229.47 s. In contrast the use of either the SOPHE interpolation scheme or the mosaic misorientation linewidth model requires a SOPHE grid size of only N = 18 and takes 44.08 and 0.79 s, respectively. Results from Sophe are transferred via the Common Object Request Broker Architecture (CORBA) to XSophe and subsequently to XeprView((R)) where the simulated CW EPR spectra (1D and 2D) can be compared to the experimental spectra. Energy level diagrams, transition roadmaps and transition surfaces aid the interpretation of complicated randomly oriented CW EPR spectra and can be viewed with a web browser and an OpenInventor scene graph viewer.

Numerical and analytical vibro-acoustic modelling of porous materials: the Cell Method for poroelasticity and the case of inclusions

Porous materials are widely used in many fields of industrial applications, to achieve the requirements of noise reduction, that nowadays derive from strict regulations. The modeling of porous materials is still a problematic issue. Numerical simulations are often problematic in case of real complex geometries, especially in terms of computational times and convergence. At the same time, analytical models, even if partly limited by restrictive simplificative hypotheses, represent a powerful instrument to capture quickly the physics of the problem and general trends. In this context, a recently developed numerical method, called the Cell Method, is described, is presented in the case of the Biot's theory and applied for representative cases. The peculiarity of the Cell Method is that it allows for a direct algebraic and geometrical discretization of the field equations, without any reduction to a weak integral form. Then, the second part of the thesis presents the case of interaction between two poroelastic materials under the context of double porosity. The idea of using periodically repeated inclusions of a second porous material into a layer composed by an original material is described. In particular, the problem is addressed considering the efficiency of the analytical method. A analytical procedure for the simulation of heterogeneous layers based is described and validated considering both conditions of absorption and transmission; a comparison with the available numerical methods is performed. ---------------- I materiali porosi sono ampiamente utilizzati per diverse applicazioni industriali, al fine di raggiungere gli obiettivi di riduzione del rumore, che sono resi impegnativi da norme al giorno d'oggi sempre più stringenti. La modellazione dei materiali porori per applicazioni vibro-acustiche rapprensenta un aspetto di una certa complessità. Le simulazioni numeriche sono spesso problematiche quando siano coinvolte geometrie di pezzi reali, in particolare riguardo i tempi computazionali e la convergenza. Allo stesso tempo, i modelli analitici, anche se parzialmente limitati a causa di ipotesi semplificative che ne restringono l'ambito di utilizzo, rappresentano uno strumento molto utile per comprendere rapidamente la fisica del problema e individuare tendenze generali. In questo contesto, un metodo numerico recentemente sviluppato, il Metodo delle Celle, viene descritto, implementato nel caso della teoria di Biot per la poroelasticità e applicato a casi rappresentativi. La peculiarità del Metodo delle Celle consiste nella discretizzazione diretta algebrica e geometrica delle equazioni di campo, senza alcuna riduzione a forme integrali deboli. Successivamente, nella seconda parte della tesi viene presentato il caso delle interazioni tra due materiali poroelastici a contatto, nel contesto dei materiali a doppia porosità. Viene descritta l'idea di utilizzare inclusioni periodicamente ripetute di un secondo materiale poroso all'interno di un layer a sua volta poroso. In particolare, il problema è studiando il metodo analitico e la sua efficienza. Una procedura analitica per il calcolo di strati eterogenei di materiale viene descritta e validata considerando sia condizioni di assorbimento, sia di trasmissione; viene effettuata una comparazione con i metodi numerici a disposizione.

Evaluation of angle-dependent absorption: Computer simulation and listening test for an objective and subjective evaluation

The aim of this thesis is the subjective and objective evaluation of angledependent absorption coefficients. As the assumption of a constant absorption coefficient over the angle of incidence is not always held, a new model acknowledging an angle-dependent reflection must be considered, to get a more accurate prediction in the sound field. The study provides information about the behavior of different materials in several rooms, depending on the reflection modeling of incident sound waves. An objective evaluation was run for an implementation of angle-dependent reflection factors in the image source and ray tracing simulation models. Results obtained were analysed after comparison to diffuse-field averaged data. However, changes in acoustic characteristics of a room do not always mean a variation in the listener’s perception. Thus, additional subjective evaluation allowed a comparison between the different results obtained with the computer simulation and the response from the individuals who participated in the listening test. The listening test was designed following a three-alternative forced-choice (3AFC) paradigm. In each interaction asked to the subjects a sequence of either three pink noise bursts or three natural signals was alternated. These results were supposed to show the influence and perception of the two different ways to implement surface reflection –either with diffuse or angle-dependent absorption properties. Results show slightly audible effects when material properties were exaggerated. El objetivo de este trabajo es la evaluación objetiva y subjetiva del coeficiente de absorción en función del ángulo de incidencia de la onda de sonido. La suposición de un coeficiente de absorción constante con respecto al ángulo de incidencia no siempre se sostiene. Por ello, un nuevo modelo considerando la reflexión dependiente del ángulo se debe tener en cuenta para obtener predicciones más certeras en el campo del sonido. El estudio proporciona información sobre el comportamiento de diferentes materiales en distintos recintos, dependientes del modelo de reflexión de las ondas de sonido incidentes. Debido a las dificultades a la hora de realizar las medidas y, por lo tanto, a la falta de datos, los coeficientes de absorción dependientes del ángulo a menudo no se tienen en cuenta a la hora de realizar las simulaciones. Hoy en día, aún no hay una tendencia de aplicar el coeficiente de absorción dependiente del ángulo para mejorar los modelos de reflexión. Por otra parte, para una medición satisfactoria de la absorción dependiente del ángulo, sólo hay unos pocos métodos. Las técnicas de medición actuales llevan mucho tiempo y hay algunos materiales, condiciones y ángulos que no pueden ser reproducidos y, por lo tanto, no es posible su medición. Sin embargo, en el presente estudio, los ángulos de incidencia de las ondas de sonido son conocidos y almacenados en una de base de datos para cada uno de los materiales, de modo que los coeficientes de absorción para el ángulo dado pueden ser devueltos siempre que sean requeridos por el usuario. Para realizar el estudio se llevó a cabo una evaluación objetiva, por medio de la implementación del factor de reflexión dependiente del ángulo en los modelos de fuentes imagen y trazado de rayos. Los resultados fueron analizados después de ser comparados con el promedio de los datos obtenidos en medidas en el campo difuso. La simulación se hizo una vez se configuraron un número de materiales creados por el autor, a partir de los datos existentes en la literatura y los catálogos de fabricantes. Los modelos de Komatsu y Mechel sirvieron como referencia para los materiales porosos, configurando la resistividad al aire o el grosor, y para los paneles perforados, introduciendo el radio de los orificios y la distancia entre centros, respectivamente. Estos materiales se situaban en la pared opuesta a la que se consideraba que debía alojar a la fuente sonora. El resto de superficies se modelaban con el mismo material, variando su coeficiente de absorción y/o de dispersión. Al mismo tiempo, una serie de recintos fueron modelados para poder reproducir distintos escenarios de los que obtener los resultados. Sin embargo, los cambios en las características acústicas de un recinto no significan variaciones en la percepción por parte del oyente. Por ello, una evaluación subjetiva adicional permitió una comparación entre los diferentes resultados obtenidos mediante la simulación informática y la respuesta de los individuos que participaron en la prueba de escucha. Ésta fue diseñada bajo las pautas del modelo de test three-alternative forced-choice (3AFC), con treinta y dos preguntas diferentes. En cada iteración los sujetos fueron preguntados por una secuencia alterna entre tres señales, siendo dos de ellas iguales. Éstas podían ser tanto ráfagas de ruido rosa como señales naturales, en este test se utilizó un fragmento de una obra clásica interpretada por un piano. Antes de contestar al cuestionario, los bloques de preguntas eran ordenados al azar. Para cada ensayo, la mezcla era diferente, así los sujetos no repetían la misma prueba, evitando un sesgo por efectos de aprendizaje. Los bloques se barajaban recordando siempre el orden inicial, para después almacenar los resultados reordenados. La prueba de escucha fue realizada por veintitrés personas, toda ellas con conocimientos dentro del campo de la acústica. Antes de llevar a cabo la prueba de escucha en un entorno adecuado, una hoja con las instrucciones fue facilitada a cada persona. Los resultados muestran la influencia y percepción de las dos maneras distintas de implementar las reflexiones de una superficie –ya sea con respecto a la propiedad de difusión o de absorción dependiente del ángulo de los materiales. Los resultados objetivos, después de ejecutar las simulaciones, muestran los datos medios obtenidos para comprender el comportamiento de distintos materiales de acuerdo con el modelo de reflexión utilizado en el caso de estudio. En las tablas proporcionadas en la memoria se muestran los valores del tiempo de reverberación, la claridad y el tiempo de caída temprana. Los datos de las características del recinto obtenidos en este análisis tienen una fuerte dependencia respecto al coeficiente de absorción de los diferentes materiales que recubren las superficies del cuarto. En los resultados subjetivos, la media de percepción, a la hora de distinguir las distintas señales, por parte de los sujetos, se situó significativamente por debajo del umbral marcado por el punto de inflexión de la función psicométrica. Sin embargo, es posible concluir que la mayoría de los individuos tienden a ser capaces de detectar alguna diferencia entre los estímulos presentados en el 3AFC test. En conclusión, la hipótesis de que los valores del coeficiente de absorción dependiente del ángulo difieren es contrastada. Pero la respuesta subjetiva de los individuos muestra que únicamente hay ligeras variaciones en la percepción si el coeficiente varía en intervalos pequeños entre los valores manejados en la simulación. Además, si los parámetros de los materiales acústicos no son exagerados, los sujetos no perciben ninguna variación. Los primeros resultados obtenidos, proporcionando información respecto a la dependencia del ángulo, llevan a una nueva consideración en el campo de la acústica, y en la realización de nuevos proyectos en el futuro. Para futuras líneas de investigación, las simulaciones se deberían realizar con distintos tipos de recintos, buscando escenarios con geometrías irregulares. También, la implementación de distintos materiales para obtener resultados más certeros. Otra de las fases de los futuros proyectos puede realizarse teniendo en cuenta el coeficiente de dispersión dependiente del ángulo de incidencia de la onda de sonido. En la parte de la evaluación subjetiva, realizar una serie de pruebas de escucha con distintos individuos, incluyendo personas sin una formación relacionada con la ingeniería acústica.

Mechanical alloying of MoSi2 with ternary alloying elements. Part 2 - computer simulation

A computer model of the mechanical alloying process has been developed to simulate phase formation during the mechanical alloying of Mo and Si elemental powders with a ternary addition of Al, Mg, Ti or Zr. Using the Arhennius equation, the model balances the formation rates of the competing reactions that are observed during milling. These reactions include the formation of tetragonal C11(b) MOSi2 (t-MoSi2) by combustion, the formation of the hexagonal C40 MoSi2 polymorph (h-MoSi2), the transformation of the tetragonal to the hexagonal form, and the recovery of t-MoSi2 from h-MoSi2 and deformed t-MoSi2. The addition of the ternary additions changes the free energy of formation of the associated MoSi2 alloys, i.e. Mo(Si, Al)(2), Mo(Mg, Al)(2), (Mo, Ti)Si-2 (Mo, Zr)Si-2 and (Mo, Fe)Si-2, respectively. Variation of the energy of formation alone is sufficient for the simulation to accurately model the observed phase formation. (C) 2003 Elsevier B.V. All rights reserved.

Effect of pore constriction on adsorption behaviour in nanoporous carbon slit pore: a computer simulation

A Grand Canonical Monte Carlo simulation (GCMC) method is used to study the effects of pore constriction on the adsorption of argon at 87.3 K in carbon slit pores of infinite and finite lengths. It is shown that the pore constriction affects the pattern of adsorption isotherm. First, the isotherm of the composite pore is greater than that of the uniform pore having the same width as the larger cavity of the composite pore. Secondly, the hysteresis loop of the composite pore is smaller than and falls between those of uniform pores. Two types of hysteresis loops have been observed, irrespective of the absence or presence of constriction and their presence depend on pore width. One hysteresis loop is associated with the compression of adsorbed particles and this phenomenon occurs after pore has been filled with particles. The second hysteresis loop is the classical condensation-evaporation loop. The hysteresis loop of a composite pore depends on the sizes of the larger cavity and the constriction. Generally, it is found that the pore blocking effect is not manifested in composite slit pores, and this result does not support the traditional irkbottle pore hypothesis.

Computer simulation of form-roll design

Changes in modern structural design have created a demand for products which are light but possess high strength. The objective is a reduction in fuel consumption and weight of materials to satisfy both economic and environmental criteria. Cold roll forming has the potential to fulfil this requirement. The bending process is controlled by the shape of the profile machined on the periphery of the rolls. A CNC lathe can machine complicated profiles to a high standard of precision, but the expertise of a numerical control programmer is required. A computer program was developed during this project, using the expert system concept, to calculate tool paths and consequently to expedite the procurement of the machine control tapes whilst removing the need for a skilled programmer. Codifying the expertise of a human and the encapsulation of knowledge within a computer memory, destroys the dependency on highly trained people whose services can be costly, inconsistent and unreliable. A successful cold roll forming operation, where the product is geometrically correct and free from visual defects, is not easy to attain. The geometry of the sheet after travelling through the rolling mill depends on the residual strains generated by the elastic-plastic deformation. Accurate evaluation of the residual strains can provide the basis for predicting the geometry of the section. A study of geometric and material non-linearity, yield criteria, material hardening and stress-strain relationships was undertaken in this research project. The finite element method was chosen to provide a mathematical model of the bending process and, to ensure an efficient manipulation of the large stiffness matrices, the frontal solution was applied. A series of experimental investigations provided data to compare with corresponding values obtained from the theoretical modelling. A computer simulation, capable of predicting that a design will be satisfactory prior to the manufacture of the rolls, would allow effort to be concentrated into devising an optimum design where costs are minimised.

Distinct conformational properties determined by implicit and explicit representation of protein-solvent interactions. An analytical and computer simulation study

In the protein folding problem, solvent-mediated forces are commonly represented by intra-chain pairwise contact energy. Although this approximation has proven to be useful in several circumstances, it is limited in some other aspects of the problem. Here we show that it is possible to achieve two models to represent the chain-solvent system. one of them with implicit and other with explicit solvent, such that both reproduce the same thermodynamic results. Firstly, lattice models treated by analytical methods, were used to show that the implicit and explicitly representation of solvent effects can be energetically equivalent only if local solvent properties are time and spatially invariant. Following, applying the same reasoning Used for the lattice models, two inter-consistent Monte Carlo off-lattice models for implicit and explicit solvent are constructed, being that now in the latter the solvent properties are allowed to fluctuate. Then, it is shown that the chain configurational evolution as well as the globule equilibrium conformation are significantly distinct for implicit and explicit solvent systems. Actually, strongly contrasting with the implicit solvent version, the explicit solvent model predicts: (i) a malleable globule, in agreement with the estimated large protein-volume fluctuations; (ii) thermal conformational stability, resembling the conformational hear resistance of globular proteins, in which radii of gyration are practically insensitive to thermal effects over a relatively wide range of temperatures; and (iii) smaller radii of gyration at higher temperatures, indicating that the chain conformational entropy in the unfolded state is significantly smaller than that estimated from random coil configurations. Finally, we comment on the meaning of these results with respect to the understanding of the folding process. (C) 2009 Elsevier B.V. All rights reserved.

RWMODEL II: Computer simulation of the Rescorla-Wagner model of Pavlovian conditioning

RWMODEL II simulates the Rescorla-Wagner model of Pavlovian conditioning. It is written in Delphi and runs under Windows 3.1 and Windows 95. The program was designed for novice and expert users and can be employed in teaching, as well as in research. It is user friendly and requires a minimal level of computer literacy but is sufficiently flexible to permit a wide range of simulations. It allows the display of empirical data, against which predictions from the model can be validated.

Onset of the Henry constant for supercritical adsorption into carbonaceous porous materials

The Henry constant is commonly used as a measure of how strong an adsorbate is attracted towards a solid surface and is regarded as one of the fundamental parameters in adsorption studies. Having a sound basis in thermodynamics, the Henry Law is often used as a criterion to evaluate the validity of adsorption isotherm equations. However, the application of the Henry Law for microporous materials, especially microporous activated carbon, remains questionable. It is the aim of this paper to examine the Henry Law behavior of supercritical adsorbates in carbonaceous pores of different sizes, and to define the conditions for the Henry Law to be applicable for carbonaceous adsorbents.

Computation of the linear elastic properties of random porous materials with a wide variety of microstructure

A finite-element method is used to study the elastic properties of random three-dimensional porous materials with highly interconnected pores. We show that Young's modulus, E, is practically independent of Poisson's ratio of the solid phase, nu(s), over the entire solid fraction range, and Poisson's ratio, nu, becomes independent of nu(s) as the percolation threshold is approached. We represent this behaviour of nu in a flow diagram. This interesting but approximate behaviour is very similar to the exactly known behaviour in two-dimensional porous materials. In addition, the behaviour of nu versus nu(s) appears to imply that information in the dilute porosity limit can affect behaviour in the percolation threshold limit. We summarize the finite-element results in terms of simple structure-property relations, instead of tables of data, to make it easier to apply the computational results. Without using accurate numerical computations, one is limited to various effective medium theories and rigorous approximations like bounds and expansions. The accuracy of these equations is unknown for general porous media. To verify a particular theory it is important to check that it predicts both isotropic elastic moduli, i.e. prediction of Young's modulus alone is necessary but not sufficient. The subtleties of Poisson's ratio behaviour actually provide a very effective method for showing differences between the theories and demonstrating their ranges of validity. We find that for moderate- to high-porosity materials, none of the analytical theories is accurate and, at present, numerical techniques must be relied upon.

Anomalous water absorption in porous materials

The absorption of fluid by unsaturated, rigid porous materials may be characterized by the sorptivity. This is a simple parameter to determine and is increasingly being used as a measure of a material's resistance to exposure to fluids (especially moisture and reactive solutes) in aggressive environments. The complete isothermal absorption process is described by a nonlinear diffusion equation, with the hydraulic diffusivity being a strongly nonlinear function of the degree of saturation of the material. This diffusivity can be estimated from the sorptivity test. In a typical test the cumulative absorption is proportional to the square root of time. However, a number of researchers have observed deviation from this behaviour when the infiltrating fluid is water and there is some potential for chemo-mechanical interaction with the material. In that case the current interpretation of the test and estimation of the hydraulic diffusivity is no longer appropriate. Kuntz and Lavallee (2001) discuss the anomalous behaviour and propose a non-Darcian model as a more appropriate physical description. We present an alternative Darcian explanation and theory that retrieves the earlier advantages of the simple sorptivity test in providing parametric information about the material's hydraulic properties and allowing simple predictive formulae for the wetting profile to be generated.

Molecular dynamics computer simulation of scratch resistance testing of polymers: visualization

Experimental scratch resistance testing provides two numbers: the penetration depth Rp and the healing depth Rh. In molecular dynamics computer simulations, we create a material consisting of N statistical chain segments by polymerization; a reinforcing phase can be included. Then we simulate the movement of an indenter and response of the segments during X time steps. Each segment at each time step has three Cartesian coordinates of position and three of momentum. We describe methods of visualization of results based on a record of 6NX coordinates. We obtain a continuous dependence on time t of positions of each of the segments on the path of the indenter. Scratch resistance at a given location can be connected to spatial structures of individual polymeric chains.