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      Review of the Synergies Between Computational Modeling and Experimental Characterization of Materials Across Length Scales

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          Abstract

          With the increasing interplay between experimental and computational approaches at multiple length scales, new research directions are emerging in materials science and computational mechanics. Such cooperative interactions find many applications in the development, characterization and design of complex material systems. This manuscript provides a broad and comprehensive overview of recent trends where predictive modeling capabilities are developed in conjunction with experiments and advanced characterization to gain a greater insight into structure-properties relationships and study various physical phenomena and mechanisms. The focus of this review is on the intersections of multiscale materials experiments and modeling relevant to the materials mechanics community. After a general discussion on the perspective from various communities, the article focuses on the latest experimental and theoretical opportunities. Emphasis is given to the role of experiments in multiscale models, including insights into how computations can be used as discovery tools for materials engineering, rather than to "simply" support experimental work. This is illustrated by examples from several application areas on structural materials. This manuscript ends with a discussion on some problems and open scientific questions that are being explored in order to advance this relatively new field of research.

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          A Fast and High Quality Multilevel Scheme for Partitioning Irregular Graphs

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            Sample dimensions influence strength and crystal plasticity.

            When a crystal deforms plastically, phenomena such as dislocation storage, multiplication, motion, pinning, and nucleation occur over the submicron-to-nanometer scale. Here we report measurements of plastic yielding for single crystals of micrometer-sized dimensions for three different types of metals. We find that within the tests, the overall sample dimensions artificially limit the length scales available for plastic processes. The results show dramatic size effects at surprisingly large sample dimensions. These results emphasize that at the micrometer scale, one must define both the external geometry and internal structure to characterize the strength of a material.
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              Hierarchical nanostructured conducting polymer hydrogel with high electrochemical activity.

              Conducting polymer hydrogels represent a unique class of materials that synergizes the advantageous features of hydrogels and organic conductors and have been used in many applications such as bioelectronics and energy storage devices. They are often synthesized by polymerizing conductive polymer monomer within a nonconducting hydrogel matrix, resulting in deterioration of their electrical properties. Here, we report a scalable and versatile synthesis of multifunctional polyaniline (PAni) hydrogel with excellent electronic conductivity and electrochemical properties. With high surface area and three-dimensional porous nanostructures, the PAni hydrogels demonstrated potential as high-performance supercapacitor electrodes with high specific capacitance (~480 F·g(-1)), unprecedented rate capability, and cycling stability (~83% capacitance retention after 10,000 cycles). The PAni hydrogels can also function as the active component of glucose oxidase sensors with fast response time (~0.3 s) and superior sensitivity (~16.7 μA · mM(-1)). The scalable synthesis and excellent electrode performance of the PAni hydrogel make it an attractive candidate for bioelectronics and future-generation energy storage electrodes.
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                Author and article information

                Journal
                2015-09-13
                2015-10-30
                Article
                10.1007/s10853-015-9551-6
                1509.03892
                1ec5371d-cd44-4571-aa3e-03067e343a92

                http://arxiv.org/licenses/nonexclusive-distrib/1.0/

                History
                Custom metadata
                J. Mat. Sci. 51 (2016) 1178-1203
                25 pages, 11 figures, review article accepted for publication in J. Mater. Sci
                cond-mat.mtrl-sci

                Condensed matter
                Condensed matter

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