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Register a new userMolecular weight effects on chain pull-out fracture of reinforced polymeric interfaces
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Using Brownian dynamics, we simulate the fracture of polymer interfaces reinforced by diblock connector chains. We find that for short chains the interface fracture toughness depends linearly on the degree of polymerization $N$ of the connector chains, while for longer chains the dependence becomes $N^{3/2}$. Based on the geometry of initial chain configuration, we propose a scaling argument that accounts for both short and long chain limits and crossover between them.
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J-aggregates are a class of low-dimensional molecular crystals which display enhanced interaction with light. These systems show interesting optical properties as an intense and narrow red-shifted absorption peak (J-band) with respect to the spectrum of the corresponding monomer. The need to theoretically investigate optical excitations in J-aggregates is twofold: a thorough first-principles description is still missing and a renewed interest is rising recently in understanding the nature of the J-band, in particular regarding the collective mechanisms involved in its formation. In this work, we investigate the electronic and optical properties of a J-aggregate molecular crystal made of ordered arrangements of organic push-pull chromophores. By using a time dependent density functional theory approach, we assess the role of the molecular packing in the enhancement and red shift of the J-band along with the effects of confinement in the optical absorption, when moving from bulk to low-dimensional crystal structures. We simulate the optical absorption of different configurations (i.e., monomer, dimers, a polymer chain, and a monolayer sheet) extracted from the bulk crystal. By analyzing the induced charge density associated with the J-band, we conclude that it is a longitudinal excitation, delocalized along parallel linear chains and that its overall red shift results from competing coupling mechanisms, some giving red shift and others giving blue shift, which derive from both coupling between transition densities and renormalization of the single-particle energy levels.
Understanding the role played by the microstructure of materials on their macroscopic failure properties is an important challenge in solid mechanics. Indeed, when a crack propagates at a heterogeneous brittle interface, the front is trapped by tougher regions and deforms. This pinning induces non-linearities in the crack propagation problem, even within Linear Elastic Fracture Mechanics theory, and modifies the overall failure properties of the material. For example crack front pinning by tougher places could increase the fracture resistance of multilayer structures, with interesting technological applications. Analytical perturbation approaches, based on Bueckner-Rice elastic line models, focus on the crack front perturbations, hence allow for a description of these phenomena. Here, they are applied to experiments investigating the propagation of a purely interfacial crack in a simple toughness pattern: a single defect strip surrounded by homogeneous interface. We show that by taking into account the finite size of the body, quantitative agreement with experimental and finite elements results is achieved. In particular this method allows to predict the toughness contrast, i.e. the toughness difference between the single defect strip and its homogeneous surrounding medium. This opens the way to a more accurate use of the perturbation method to study more disordered heterogeneous materials, where the finite elements method is less adequate. From our results, we also propose a simple method to determine the adhesion energy of tough interfaces by measuring the crack front deformation induced by known interface patterns.
Quasi-brittle behavior where macroscopic failure is preceded by stable damaging and intensive cracking activity is a desired feature of materials because it makes fracture predictable. Based on a fiber bundle model with global load sharing we show that blending strength and stiffness disorder of material elements leads to the stabilization of fracture, i.e. samples which are brittle when one source of disorder is present, become quasi-brittle as a consequence of blending. We derive a condition of quasi-brittle behavior in terms of the joint distribution of the two sources of disorder. Breaking bursts have a power law size distribution of exponent 5/2 without any crossover to a lower exponent when the amount of disorder is gradually decreased. The results have practical relevance for the design of materials to increase the safety of constructions.
10 MeV proton-irradiation effects on a YBCO-based test structure were analyzed by measuring its current-voltage (IV) characteristics for different cumulated fluences. For fluences of up to $sim$80$cdot$10$^9$~p/cm$^2$ no changes in the electrical behavior of the device were observed, while for a fluence of $sim$~300$cdot$10$^9~$ p/cm$^2$ it becomes less conducting. A detailed analysis of the room temperature IV characteristics based on the $gamma$ power exponent parameter [$gamma=dLn(I)/dLn(V)$] allowed us to reveal the main conduction mechanisms as well as to establish the equivalent circuit model of the device. The changes produced in the electrical behavior, in accordance with Monte Carlo TRIM simulations, suggest that the main effect induced by protons is the displacement of oxygen atoms within the YBCO lattice, particularly from oxygen-rich to oxygen-poor areas, where they become trapped.
The static and dynamic properties of the single-chain molecular magnet [Co(hfac)$_2$NITPhOMe] are investigated in the framework of the Ising model with Glauber dynamics, in order to take into account both the effect of an applied magnetic field and a finite size of the chains. For static fields of moderate intensity and short chain lengths, the approximation of a mono-exponential decay of the magnetization fluctuations is found to be valid at low temperatures; for strong fields and long chains, a multi-exponential decay should rather be assumed. The effect of an oscillating magnetic field, with intensity much smaller than that of the static one, is included in the theory in order to obtain the dynamic susceptibility $chi(omega)$. We find that, for an open chain with $N$ spins, $chi(omega)$ can be written as a weighted sum of $N$ frequency contributions, with a sum rule relating the frequency weights to the static susceptibility of the chain. Very good agreement is found between the theoretical dynamic susceptibility and the ac susceptibility measured in moderate static fields ($H_{rm dc}le 2$ kOe), where the approximation of a single dominating frequency turns out to be valid. For static fields in this range, new data for the relaxation time, $tau$ versus $H_{rm dc}$, of the magnetization of CoPhOMe at low temperature are also well reproduced by theory, provided that finite-size effects are included.
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