Search results for "nucleation"
showing 10 items of 364 documents
The reluctant polymorph: investigation into the effect of self-association on the solvent mediated phase transformation and nucleation of theophylline
2015
Little is known concerning the pathway of the crystallization of the thermodynamically stable polymorph of theophylline, form IV. Here we study the reasons why the thermodynamically stable theophylline form IV can be obtained only by slow, solvent mediated phase transformation (SMPT) in specific solvents, and whether the presence of prenucleation aggregates affect the polymorphic outcome. Solution concentration, polymorphic composition and morphology were monitored over time during the transformation from form II to form IV in several solvents. NMR and FTIR spectroscopy were used to detect prenucleation molecular aggregates present in the solutions. It was determined that theophylline self-…
Structure, energy and charge transport in two-dimensional crystals of cyanine dyes
1993
Abstract In order to develop systems with controlled energy or charge transfer across molecular dimensions it is highly desirable to build two-dimensional crystals of functional dye molecules: they can be addressed from the third dimension and the lateral intermolecular interactions can be well characterized due to a fixed and defined geometry. In an effort to study these possibilities we prepared crystals of different, negatively charged cyanine dyes, formed after adsorption from a water subphase to a positively charged monolayer. These crystals are one monolayer thick, of uniform dimensions between 10 and 100 μm (depending on nucleation conditions) and of rectangular shape. Single crystal…
Transduction of redox Gibbs free energy into modulated electrochemical work
1988
Abstract This work supplies an electrochemical model in order to account for some oscillatory phenomena. The model can be applied both to living bodies and to electrochemical cells. We suppose that one of the products of an electrochemical reaction in solution has a high vapour pressure and study the influence of its mass transfers on its oscillations and on that of the current,induced by the former ones. Mass transfers that we consider are either that from the solution to theatmosphere above it or both that due to bubble nucleation and that from the solution to the bubbles alreadynucleated. Two different oscillation conditions are determined. One derives from the resistance due to theinter…
Perspective: The Asakura Oosawa model: A colloid prototype for bulk and interfacial phase behavior
2014
In many colloidal suspensions, the micrometer-sized particles behave like hard spheres, but when non-adsorbing polymers are added to the solution a depletion attraction (of entropic origin) is created. Since 60 years the Asakura-Oosawa model, which simply describes the polymers as ideal soft spheres, is an archetypical description for the statistical thermodynamics of such systems, accounting for many features of real colloid-polymer mixtures very well. While the fugacity of the polymers (which controls their concentration in the solution) plays a role like inverse temperature, the size ratio of polymer versus colloid radii acts as a control parameter to modify the phase diagram: when this …
Nanoparticulated Silicas with Bimodal Porosity: Chemical Control of the Pore Sizes
2008
Nanoparticulated bimodal porous silicas (NBSs) with pore systems structured at two length scales (meso- and large-meso-/macropores) have been prepared through a one-pot surfactant-assisted procedure by using a simple template agent and starting from silicon atrane complexes as hydrolytic inorganic precursors. The final bulk materials are constructed by an aggregation of pseudospherical mesoporous primary nanoparticles process, over the course of which the interparticle (textural) large pore system is generated. A fine-tuning of the procedural variables allows not only an adjustment of the processes of nucleation and growth of the primary nanoparticles but also a modulation of their subseque…
Microstructural evolution of gas hydrates in sedimentary matrices observed with synchrotron X-ray computed tomographic microscopy
2015
The formation process of gas hydrates in sedimentary matrices is of crucial importance for the physical and transport properties of the resulting aggregates. This process has never been observed in situ at submicron resolution. Here we report on synchrotron-based microtomographic studies by which the nucleation and growth processes of gas hydrate were observed at 276 K in various sedimentary matrices such as natural quartz (with and without admixtures of montmorillonite type clay) or glass beads with different surface properties, at varying water saturation. Both juvenile water and metastably gas-enriched water obtained from gas hydrate decomposition was used. Xenon gas was employed to enha…
Numerical modelling of fatigue crack initiation of martensitic steel
2010
Numerical simulation of micro-crack initiation that is based on Tanaka-Mura micro-crack nucleation model is presented. Three improvements were added to this model. Firstly, multiple slip bands where micro-cracks may occur are used in each grain. Second improvement deals with micro-crack coalescence by extending existing micro-cracks along grain boundaries and connecting them into a macro-crack. The third improvement handles segmented micro-crack generation, where a micro-crack is not nucleated in one step like in Tanaka-Mura model, but is instead generated in multiple steps. Numerical simulation of crack-initiation was performed with ABAQUS, using a plug-in that was written specially for ha…
Numerical modelling of fatigue crack initiation and growth of martensitic steels
2010
This paper presents a numerical simulation of micro-crack initiation that is based on Tanaka-Mura micro-crack nucleation model. Three improvements were added to this model. First, multiple slip bands where micro-cracks may occur are used in each grain. Second improvement deals with micro-crack coalescence by extending existing micro-cracks along grain boundaries and connecting them into a macro-crack. The third improvement handles segmented micro-crack generation, where a micro-crack is not nucleated in one step like in Tanaka-Mura model, but is instead generated in multiple steps. High cycle fatigue testing was also performed and showed reasonably good correlation of proposed model to expe…
Molecular Dynamics Study of Copper and Aluminum under Mechanical Strain
1998
AbstractMechanical properties of copper and aluminum have been studied using finite temperature molecular dynamics simulations. Atomic interactions have been described by a many-atom effective medium potential, which takes into account interactions up to third neighbors. The computed elastic constants showed good agreement with experimental data. Encouraged by these results the model was applied to study fracture in copper. Systems with a grain boundary and an initial cut serving as a crack seed have been studied. In the first case, crack nucleation and propagation took place exclusively at the grain boundary. In the second case, dislocation propagation was observed in one of the <110>…
Crystallization of hard-sphere colloids -- deviations from classical nucleation theory
2006
The creation of three-dimensional ordered colloidal crystals, for application in a range of nanotechnologies, has been a goal for many researchers in the past few years. The main difficulty in creating macroscopic sized crystals of densely packed colloidal particles is that colloidal particles always have a range of particle sizes - ie, they are polydisperse. This paper studied the crystallization kinetics of a hard-sphere colloid with a well defined Gaussian polydispersity. The authors find that crystallization occurs in two stages, and does not follow the simple classical nucleation picture. The paper discusses the implications of these results for research into colloidal crystals as poss…