Computational materials: Multi-scale modeling and simulation of nanostructured materials

The paper provides details on the current approach to multi-scale modeling and simulation of advanced materials for structural applications. Examples are given that illustrate the suggested approaches to predicting the behavior and influencing the design of nanostructured materials such as high-performance polymers, composites, and nanotube-reinforced polymers. Primary simulation and measurement methods applicable to multi-scale modeling are outlined. Key challenges including verification and validation are highlighted and discussed.     

Size-dependent mechanical behavior of nanoscale polymer particles through coarse-grained molecular dynamics simulation

Anisotropic conductive adhesives (ACAs) are promising materials used for producing ultra-thin liquid-crystal displays. Because the mechanical response of polymer particles can have a significant impact in the performance of ACAs, understanding of this apparent size effect is of fundamental importance in the electronics industry. The objective of this research is to use a coarse-grained molecular dynamics model to verify and gain physical insight into the observed size dependence effect in polymer particles. In agreement with experimental studies, the results of this study clearly indicate that there is a strong size effect in spherical polymer particles with diameters approaching the nanometer length scale. The results of the simulations also clearly indicate that the source for the increases in modulus is the increase in relative surface energy for decreasing particle sizes. Finally, the actual contact conditions at the surface of the polymer nanoparticles are shown to be similar to those predicted using Hertz and perfectly plastic contact theory. As ACA thicknesses are reduced in response to reductions in polymer particle size, it is expected that the overall compressive stiffness of the ACA will increase, thus influencing the manufacturing process.     

Determination of shear strength of unidirectional composite materials with the Iosipescu and 10° off-axis shear tests

The purpose of this research was to determine the shear strength of a unidirectional carbon-fibre/epoxy composite by means of the 10° off-axis and 0° Iosipescu specimens subjected to shear. Detailed non-linear finite-element computations of these two tests were conducted, taking into account the actual non-linear material behavior of the composite. The tests were compared in terms of stresses and strains at failure. It was found that the shear strength of the composite can be very accurately determined by using the two independent testing techniques only if fully non-linear finite element computations of the tests are performed. The stresses and strains at failure in the 10° off-axis specimen closely match the stresses and strains at the onset of intralaminar damage near the roots of the notches in Iosipescu specimens. Owing to the difficulties associated with the measurement of the shear strength of the composite using the Iosipescu test, and in particular, with the interpretation of the experimental data, this test was found to be almost impractical for the determination of shear strength. The test can only be used if fully non-linear finite element computations of uncracked and axially cracked Iosipescu specimens are conducted in conjunction with the continuous monitoring of intralaminar damage near the roots of the notches during testing. In addition, the shear strength results obtained from the Iosipescu specimen should be independently verified by using another method, such as the 10° off-axis test.     

Process demands of rejection mechanisms of recognition memory.

A surge of research has been conducted to examine memory editing mechanisms that help distinguish accurate from inaccurate memories. In the present experiment, the authors examined the ability of participants to use novelty detection, recollection rejection, and plausibility judgments to reject lures presented on a recognition memory test. Participants studied a list of word pairs that were arranged in a category relationship (both words from the same category) or an unrelated relationship (both words from different categories) under full or divided attention. At test, participants were given a yes/no recognition test in which they were to respond after seeing the test items for 400 ms or 2,800 ms. Some of the test items were rearranged word pairs that were consistent with the study relationship, whereas others were inconsistent with the study relationship. The results demonstrate that the participants required full attention at study to use novelty detection, recollection rejection, and plausibility judgments to reject lures. Moreover, the results indicate that a long response deadline at test was needed for participants to use both recollection rejection and plausibility judgments to reject lures. (PsycINFO Database Record (c) 2010 APA, all rights reserved)     

Multiscale modeling of polymer materials using a statistics-based micromechanics approach

A large number of possible polymer chain conformations exist for a given volume of an amorphous polymer. The prediction of elastic properties of a polymer must therefore consider more than a single combination of chain conformations. A multiscale modeling approach is proposed to predict the bulk elastic properties of polymer materials using a series of molecular models of individual polymer microstates and a statistics-based micromechanical modeling method. The method is applied to polyimide and polycarbonate systems. It is shown that individual microstates can yield a wide range of predicted elastic properties, whereas the consideration of multiple microstates yield predicted properties that agree more closely with experimentally determined values of Young’s modulus. Additionally, the upper and lower limits of possible elastic constants are also established based on the consideration of multiple microstates.     

Effect of chain architecture on the compression behavior of nanoscale polyethylene particles

Polymeric particles with controlled internal molecular architectures play an important role as constituents in many composite materials for a number of emerging applications. In this study, classical molecular dynamics techniques are employed to predict the effect of chain architecture on the compression behavior of nanoscale polyethylene particles subjected to simulated flat-punch testing. Cross-linked, branched, and linear polyethylene chain architectures are each studied in the simulations. Results indicate that chain architecture has a significant influence on the mechanical properties of polyethylene nanoparticles, with the network configuration exhibiting higher compressive strengths than the branched and linear architectures. These findings are verified with simulations of bulk polyethylene. The compressive stress versus strain profiles of particles show four distinct regimes, differing with that of experimental micron-sized particles. The results of this study indicate that the mechanical response of polyethylene nanoparticles can be custom-tailored for specific applications by changing the molecular architecture.     

Nanoclay-modified asphalt materials: Preparation and characterization

The objective of this study is to review existing literature in the area of nano-modification of asphalt and proceed to apply nano-materials to asphalt to improve the performance. This study integrates literature review, preparation, and characterization of nano-modified asphalt materials. In the experimental testing montmorillonite, nanoclay at 2% and 4% by weight of asphalt was blended in asphalt binder at a high temperature to exfoliate the nanoclay within the asphalt. The asphalt binder was then characterized using the Superpave? rotational viscosity, dynamic shear modulus, and direct tension test. The rotational viscosity results indicate that the addition of the two types of nanoclay, Nanoclay A and Nanoclay B, increased the rotational viscosity by an average of 41% and 112%, respectively, across test temperatures 80, 100, 130, 135, 150 and 175 °C. It was found that the dynamic shear complex modulus (G*) value increases significantly across a range of testing temperatures (from 13 to 70 °C) and loading frequencies (0.01–25 Hz). With 2% Nanoclay A reinforcement in the asphalt binder, the complex shear moduli generally increased by 66% while the 4% Nanoclay A reinforcement in the asphalt binder generally increased the shear complex moduli by 125%. The 2% and 4% Nanoclay B increased the shear complex moduli by 184% and 196%, respectively. In terms of direct tension strength, the use of Nanoclay A and Nanoclay B reduced the strain failure rate of the original binder while the secant or direct tension moduli showed increase with the addition of the nanoclays. In furtherance of this research, nanoclay-modified asphalt is being tested at percentages higher than 4% to underscore the fact that nanoclays may have the potential to reduce rutting and cracking.     

Critical Examination of the Iosipescu Shear Test as Applied to 0degrees Unidirectional Composite Materials

Several issues regarding the application of the shear and biaxial Iosipescu tests for the shear strength characterization of unidirectional composite materials are addressed in this article. First, the nonlinear effects of specimen sliding and geometric nonlinearity on the mechanical response of 0degrees standard unidirectional graphite/polyimide Iosipescu specimens with different loading conditions and loading block geometries have been investigated. Second, an attempt has been made to improve the Iosipescu shear test to eliminate normal compressive stresses in the specimen gauge section and at the same time prevent axial splitting. Finally, several Iosipescu shear and biaxial experiments have been performed to select proper specimen geometry and loading conditions for the shear strength measurements of unidirectional composites. The nonlinear effects are examined with respect to various coefficients of friction, displacements, loading angles, and fixtures (biaxial with short and modified biaxial with long loading blocks) using nonlinear finite-element techniques. It is shown that the effect of nonlinearity is small on the stresses at the center of the standard Iosipescu specimen, but significant for the stresses near the notch root up to 2 mm applied displacements. In some cases, significant differences in the stresses calculated for different coefficients of friction have been observed. All of these results are somewhat consistent for both fixtures, but with the stress components sigma x, sigma y, and sigma xy significantly lower in the standard Iosipescu specimens tested in the fixture with the long blocks. Numerical load/displacement diagrams show that specimen sliding and geometric nonlinearity have a negligible effect on reaction forces in the biaxial fixture, and a significant effect on the reaction forces in the modified biaxial fixture. Since the various combinations of the loading conditions evaluated in this study do not eliminate transverse compressive stresses in the gauge section of the standard Iosipescu specimens, a major improvement to the Iosipescu shear test has been proposed. Using an optimized specimen geometry subjected to biaxial shear/tension loading conditions, a state of almost uniform pure shear stress can be generated in 0degrees unidirectional composite Iosipescu specimens without the possibility of axial splitting along the fibers at the roots of the notches. However, it is shown in the experimental part of this study that for the optimized Iosipescu specimen, crushing at the inner loading blocks can significantly affect the shear intralaminar failure process. Only by reducing the cross-sectional area of the optimized Iosipescu specimen can the effect of crushing on the failure process be reduced without, however, highquality shear stress fields present in the gauge section at failure.     

The reactive liquid processing of ceramic-metal composites

The liquid reactive processing of ceramic preforms is developing into a viable method for producing near-net-shape composites. The combined concepts of transport phenomena, interfacial phenomena, and reactivity will serve to improve the processing and minimize the cost of the end product. As the understanding of these concepts increases, the metal- and ceramic-matrix composites being designed will continue to grow in range, complexity, and utility.     

Strain-aging in highly worked 316L stainless steel

The room temperature burst pressure of 316L stainless steel burst discs exhibited increases of about 10% over 90 days. This increase may be associated with a strain-aging phenomenon requiring the presence of carbon since tensile property instability in worked austenitic stainless steels has been reported.^[1–5] The cold worked material directly beneath the score root on the burst disc could undergo the strain aging process, thus causing the observed increase in burst strength. Characterization and analysis were therefore undertaken to identify the controlling phenomena in the small heterogeneous volume that controls rupture of the burst disc. Optical metallography and magnetic measurements confirmed the presence of martensite. Nanoindentation hardness measurements were correlated with finite element simulation of the as-formed mechanical properties. A representative portion of the microstructure was then recreated through cold rolling, and subjected to real-time and accelerated thermal aging treatments and mechanical activation analysis. Saturation of strengthening was observed, and a low temperature martensite reversion anneal was found to prevent or reverse the aging process. The results are consistent with previous observations of strain aging, although in this instance the effects are observed over a 10,000-fold greater aging time. Aging mechanisms are discussed, incorporating the phenomenologies of activation enthalpy and aging kinetics. A model explaining the sensitivity of aging rate to extreme cold work-induced dislocation densities and cold work-induced vacancy content is proposed.