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The modern theory of phase transitions cannot explain the results of many experiments of interphase mass transfer. One reason for this is the assumption that during crystallization the solution is in the metastable state. The decomposition of the solution occurs by binodal scenario in this case. Crystallization nuclei form and grow in solution. The purpose of this study to show that in many cases the solution during crystallization is in an unstable state. The unstable condition leads to decomposition the solution by spinodal scenario.

no / In recent years there have been major advances in our understanding of the mechanisms of phase separation in polymer and copolymer blends, to the extent that good control of phase-separated morphology is a real possibility. Many groups are studying the computational simulation of polymer phase separation. In the light of this, we are exploring methods which will give insight into the mechanical response of multiphase polymers. We present preliminary results from a process which allows the production of a two-dimensional finite-element mesh from the contouring of simulated composition data. We examine the stretching of two-phase structures obtained from a simulation of linear Cahn-Hilliard spinodal phase separation. In the simulations, we assume one phase to be hard, and the other soft, such that the shear modulus ratio ... is large (... ). We indicate the effect of varying composition on the material modulus and on the distribution of strains through the stretched material. We also examine in some detail the symmetric structures obtained at 50% composition, in which both phases are at a percolation threshold. Inspired by simulation results for the deformation of these structures, we construct a "scaling" theory, which reproduces the main features of the deformation. Of particular interest is the emergence of a lengthscale, below which the deformation is non-affine. This length is proportional to ... , and hence is still quite small for all reasonable values of this ratio. The same theory predicts that the effective composite modulus scales also as ..., which is supported by the simulations.

We study a number of non-equilibrium models of interest to both active matter and biological physicists. Using microscopic agent-based simulation as well as numerical integration of stochastic PDEs, we uncover the non-trivial behaviour exhibited when active transport, or an advection field, is added to out of equilibrium systems. When gravity is included in the celebrated Fisher-Kolmogoro Petrovsky Piscouno (F-KPP) equation, to model sedimentation of active bacteria in a container, we observe a discontinuous phase transition between a `sedimentation' and a `growth' phase, which should in principle be observable in real systems. With the addition of multiplicative noise, the resulting model contains, as its limits, both the bacterial sedimentation previously described and the fluctuating hydrodynamic description of Directed Percolation (DP), an important and well-studied non-equilibrium system whose physics incorporate many universal features which are typical of systems with absorbing states. We map out the phase diagram describing all the systems in between these two limiting cases, finding that adding an advection term, however small, immediately lifts the resulting system out of the DP universality class. Furthermore, we find two distinct low-density phases separated by a dynamical phase transition reminiscent of a spinodal transition. Finally, we attempt to improve the current diffusion-limited model for the growth of filopodia, which are intriguing networks of actin fibres used by moving cells to sense their environment. By the addition of directed transport of actin monomers to the fibre tip complex by myosin molecular motors, we show that, under appropriate conditions, the resulting dynamics may be more efficient that transport by diffusion alone, which would result in filopodial lengths better corresponding to experimental observation.

Made available in DSpace on 2014-06-12T17:38:37Z (GMT). No. of bitstreams: 2 arquivo3897_1.pdf: 5184039 bytes, checksum: 1b32d7cdba3679626832c93f7d75daad (MD5) license.txt: 1748 bytes, checksum: 8a4605be74aa9ea9d79846c1fba20a33 (MD5) Previous issue date: 2009 / Coordenação de Aperfeiçoamento de Pessoal de Nível Superior / A decomposição spinodal de ligas de alumínio do sistema Al-Si-Cu foi estudada a partir de diferentes condições termodinâmicas. Duas composições foram selecionadas: A1-1,5%Si- 1,0%Cu e A1-2,5%Si-1,0%Cu, com as composições em peso. Estas ligas foram elaboradas por fusão convecional num forno a gás (GLP) a partir de alumínio, cobre e silício, na condição de materiais comercialmente puros. Depois de fundidas, as ligas, em forma de pequenos lingotes, foram homogeneizadas a 570°C ± 3°C durante 48 horas para eliminar os defeitos da solidificação. Depois de homogeneizados, os lingotes foram seccionados em tamanhos menores, de 8 X 25 X 30 mm, para produzir corpos de prova para os tratamentos posteriores Em seguida as ligas foram solubilizadas a 575°C ± 3°C, durante uma hora e depois resfriadas bruscamente em água à temperatura ambiente. Devido às características de cada composição, liga Al-1,5%Si-1%Cu foi solubilizada completamente no domínio alfa (a), enquanto a liga Al-2,5%Si-1%Cu foi solubilizada parcialmente no domínio alfa + eutético (a+(a+b)). Para se avaliar os efeitos da deformação sobre a decomposição spinodal, algumas amostras ao sair do forno foram imediatamente laminadas antes do resfriamento final em água. A laminação foi realizada num laminador do tipo ourives, a uma taxa de deformação de 1,8 s-1, em um único passe, produzindo uma deformação de 20% da espessura da amostra. Depois de solubilizadas as amostras foram envelhecidas a 120 e 150ºC, em tempos de 5, 15, 30 e 60 minutos para estudo da decomposição. Os efeitos da separação de soluto foram avaliados inicialmente por microdureza e a microestrura foi caracterizada por microscopia ótica, com interferômetro de luz polarizada. Os resultados de microdureza mostraram grandes variações de valores desta propriedade que podem ser associados à decomposição, gerando o enriquecimento e empobrecimento de soluto de diferentes regiões do grão. Os resultados obtidos por MO mostraram que a separação de soluto (decomposição spinodal) causa pequenos contrastes de cores na matriz, já nos primeiros instantes de tratamento. Em tempos maiores de tratamento observa-se a formação de pequenos aglomerados de solutos que foram considerados como quase partículas, caracterizado uma etapa posterior à decomposição spinodal que antecede as transformações de fase por nucleação e crescimento. Estes efeitos são mais marcantes na liga Al-1,5%Si-1%Cu. Pelo estudo realizado pode-se concluir que tanto a composição química das ligas quanto as sequências térmicas e termomecânicas empreendidas influenciam significativamente o modo de decomposição das ligas dos sistemas Al-Si-Cu

The goal of this work is to provide a detailed description of the freezing mechanism in gold clusters. This is accomplished by using constrained Monte Carlo simulations combined with parallel tempering algorithms to evaluate the free energy barriers for various temperatures with respect to crystalline order parameters on a 456 atom cluster. <p>Our simulation results help us to challenge the usual assumption of classic nucleation theory where nucleation starts at the center of a cluster, showing instead that nucleation is favored by freezing started at the surface. We study simplistic phenomenological models for surface freezing and find that the three phase contact line free energy term must be included in order to properly describe the features of the free energy barriers. <p>Furthermore, we propose an alternative free energy parameter with which we are able to identify a kinetic spinodal temperature where the nucleation barrier disappears and find that the critical cluster size remains finite at the limit of stability of the fluid phase. This result is supported by Molecular Dynamics simulations.

The goal of this work is to provide a detailed description of the freezing mechanism in gold clusters. This is accomplished by using constrained Monte Carlo simulations combined with parallel tempering algorithms to evaluate the free energy barriers for various temperatures with respect to crystalline order parameters on a 456 atom cluster. <p>Our simulation results help us to challenge the usual assumption of classic nucleation theory where nucleation starts at the center of a cluster, showing instead that nucleation is favored by freezing started at the surface. We study simplistic phenomenological models for surface freezing and find that the three phase contact line free energy term must be included in order to properly describe the features of the free energy barriers. <p>Furthermore, we propose an alternative free energy parameter with which we are able to identify a kinetic spinodal temperature where the nucleation barrier disappears and find that the critical cluster size remains finite at the limit of stability of the fluid phase. This result is supported by Molecular Dynamics simulations.

In an age in which the microchip is ubiquitous, the rewards for novel methods of microfabrification are great, and the vast possibilities of nanotechnology lie just a little ahead. Various methods of microlithography offer differing benefits, and even as older techniques such as optical lithography are being refined beyond what were once considered their upper limits of resolution, new techniques show great promise for going even further once they reach their technological maturity. Recent developments in optical lithography may allow it to break the 100-nm limit even without resorting to x-rays.

The polymer gels especially hydrogels have a very special structure and useful features such as unusual volume phase transition, compatibility with biological systems, and sensitivity to environmental stimuli (temperature, pH value, electric field, light and more), which lead to many potential applications in physical and biochemical fields. This research includes: (1) the theoretical and experimental studies of polymer gels on swelling kinetics, spinodal decomposition, and solution convection in gel matrix; (2) applications of polymer gels in wound dressing, tissue-simulating optical phantom and gel display. The kinetics of gel swelling has been theoretically analyzed by considering coupled motions of both solvent and polymer network. Analytical solutions of the solvent and the network movement are derived from collective diffusion equations for a long cylindrical and a large disk gel. Kinetics of spinodal decomposition of N-isopropylacrylamide (NIPA) polymer gel is investigated using turbidity and ultrasonic techniques. By probing movement of domains, a possible time-dependent gel structure in the spinodal decomposition region is presented. Theoretical studies of solution convection in gel matrix have been done and more analysis on dimensionless parameters is provided. To enhance the drug uptake and release capacity of silicone rubber (SR), NIPA hydrogel particles have been incorporated into a SR membrane. This SR/NIPA composite gel has promising attributes for wound dressing and other uses. Tissue-simulating optical phantom has been synthesized and studied using NIPA solution trapped inside a hydrogel. Polymer gels with engineered surface patterns were implemented. NIPA gel deposited on the surface of an acrylamide gel can be used as responsive gel display. A dynamically measurement technique of local shear modulus and swelling ratio of gel is presented based on an engineered periodic surface pattern as square array.

Ce travail de thèse vise à modéliser et simuler la séparation de phase d’un système polymère solvant afin de comprendre, prédire et maitriser la dynamique de formation de membranes poreuses. L’équation phénoménologique proposée de Cahn-Hilliard, couplée à un champ de vitesse (Modèle H dans la classification de Hohenberg et Halperin) sera utilisée pour décrire l’inversion de phase induite par un changement de température (procédé TIPS), le système PMMA/cyclohexanol étant pris comme système de référence.Dans un premier temps, nous nous sommes attachés à étudier de façon systématique l’influence du terme de mobilité sur la dynamique de séparation de phase, sans couplage avec l’hydrodynamique en 2D. Un analyse des lois de croissance des structures formées a été réalisée via une analyse des images par transformée de Fourier et une analyse spécifique des patterns a été effectuée via l’analyse originale des descripteurs de Minkowski. Dans une seconde partie de la thèse, nous avons étudié le couplage entre la séparation de phase et l’hydrodynamique, en 2D et 3D. Enfin, nous avons intégré dans une dernière partie le couplage entre la séparation de phase, l’hydrodynamique et les phénomènes de transferts de matière aux interfaces induits notamment par l’évaporation du solvant au cours de la formation d’une membrane. / The thesis aimed at modeling and simulating the phase separation dynamics of a polymeric system (polymer/solvent or polymer/solvent/non-solvent) for better understanding and controlling the formation mechanisms of porous polymeric membranes. The equation of Cahn and Hilliard (1956)[1] was used and coupled to a hydrodynamic model (H model in the classification of Hohenberg et Halperin (1977)[2]) to simulate the phase inversion in closed system.In a first stage, hydrodynamics was not coupled to Cahn-Hilliard equation and the work focused on the mobility term in the Cahn-Hilliard equation and its influence on the phase separation dynamics (pattern evolution, growth law of the characteristic structures). The patterns were analyzed by Fourier transform and an original analysis was also performed using the Minkowski descriptors.In a second part of the thesis, we coupled the Cahn-Hilliard equations with Navier-Stokes equations and the influence of this coupling on the membrane formation dynamics was investigated.Then, in order to simulate the membrane formation in a context closer to reality, transfer phenomena were simulated at the upper interface of the domain to describe solvent evaporation during demixing process.Finally, the simulations were extended to ternary systems (polymer/solvent/non-solvent) systems since most of industrial polymer membranes involve are prepared from ternary system, with NIPS process (Non-solvent Induced Phase Separation) or dry casting process (differential evaporation between solvent and non-solvent).