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Register a new userReaction-Diffusion Degradation Model for Delayed Erosion of Cross-Linked Polyanhydride Biomaterials
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We develop a theoretical model to explain the long induction interval of water intake that precedes the onset of erosion due to degradation caused by hydrolysis in the recently synthesized and studied cross-linked polyanhydrides. Various kinetic mechanisms are incorporated in the model in an attempt to explain the experimental data for the mass loss profile. Our key finding is that the observed long induction interval is attributable to the nonlinear dependence of the degradation rate constants on the local water concentration, which essentially amounts to the breakdown of the standard rate-equation approach, potential causes for which are then discussed. Our theoretical results offer physical insights into which microscopic studies will be required to supplement the presently available macroscopic mass-loss data in order to fully understand the origin of the observed behavior.
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Spin valve systems based on the giant magnetoresistive (GMR) effect as used for example in hard disks and automotive applications consist of several functional metallic thin film layers. We have identified by secondary ion mass spectrometry (SIMS) two main degradation mechanisms: One is related to oxygen diffusion through a protective cap layer, and the other one is interdiffusion directly at the functional layers of the GMR stack. By choosing a suitable material as cap layer (TaN), the oxidation effect can be suppressed.
Polyimides, due to their superior mechanical behavior at high temperatures, are used in a variety of applications that include aerospace, automobile and electronic packaging industries, as matrices for composites, as adhesives etc. In this paper, we extend our previous model in [S. Karra, K. R. Rajagopal, Modeling the non-linear viscoelastic response of high temperature polyimides, Mechanics of Materials, In press, doi:10.1016/j.mechmat.2010.09.006], to include oxidative degradation of these high temperature polyimides. Appropriate forms for the Helmholtz potential and the rate of dissipation are chosen to describe the degradation. The results for a specific boundary value problem, using our model compares well with the experimental creep data for PMR-15 resin that is aged in air.
This paper develops a damage model for unfilled cross-linked rubbers based on the concept of scission of polymer chains. The model is built up on the well-known Gent elastic potential complemented by a kinetic equation describing effects of polymer chain scission. The macroscopic parameters in the damage model are evaluated through the parameters for undamaged elastomer. Qualitative analysis of changing molecular parameters of rubbers under scission of polymer chains resulted in easy scaling modeling the dependences of these parameters on the damage factor. It makes possible to predict the rubber failure in molecular terms as mechanical de-vulcanization. The model was tested in tensile quasi-static experiments with both the monotonous loading and repeated loading-unloading.
We develop an asynchronous event-driven First-Passage Kinetic Monte Carlo (FPKMC) algorithm for continuous time and space systems involving multiple diffusing and reacting species of spherical particles in two and three dimensions. The FPKMC algorithm presented here is based on the method introduced in [Phys. Rev. Lett., 97:230602, 2006] and is implemented in a robust and flexible framework. Unlike standard KMC algorithms such as the n-fold algorithm, FPKMC is most efficient at low densities where it replaces the many small hops needed for reactants to find each other with large first-passage hops sampled from exact time-dependent Greens functions, without sacrificing accuracy. We describe in detail the key components of the algorithm, including the event-loop and the sampling of first-passage probability distributions, and demonstrate the accuracy of the new method. We apply the FPKMC algorithm to the challenging problem of simulation of long-term irradiation of metals, relevant to the performance and aging of nuclear materials in current and future nuclear power plants. The problem of radiation damage spans many decades of time-scales, from picosecond spikes caused by primary cascades, to years of slow damage annealing and microstructure evolution. Our implementation of the FPKMC algorithm has been able to simulate the irradiation of a metal sample for durations that are orders of magnitude longer than any previous simulations using the standard Object KMC or more recent asynchronous algorithms.
Several different enzymes display an apparent diffusion coefficient that increases with the concentration of their substrate. Moreover, their motion becomes directed in substrate gradients. Currently, there are several competing models for these transport dynamics. Here, we analyze whether the enzymatic reactions can generate a significant feedback from enzyme transport onto the substrate profile. We find that this feedback can generate spatial patterns in the enzyme distribution, with just a single-step catalytic reaction. However, patterns are formed only for a subclass of transport models. For such models, nonspecific repulsive interactions between the enzyme and the substrate cause the enzyme to accumulate in regions of low substrate concentration. Reactions then amplify local substrate fluctuations, causing enzymes to further accumulate where substrate is low. Experimental analysis of this pattern formation process could discriminate between different transport models.
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