Predicting the properties of complex materials from molecular simulations

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Computer simulation has become an invaluable partner of experiment and theory in scientific research. It holds the promise of predicting the complex behaviour of condensed matter with high accuracy, exploring parameters inaccessible to experiments, and guiding the targeted design of new functional materials. This research employs molecular level simulations as computational microscope to better understand how amorphous solids flow under stress. Important examples include polymer and metallic glasses that are familiar from many everyday applications, but our understanding of the elementary mechanisms of plasticity in these materials is far less advanced than our knowledge of crystalline solids such as metals. The physics of deformation in disordered solids provides a challenging opportunity to test and explore new concepts in nonequilibrium statistical physics. In order to improve the reliability of engineering practices, we develop a multiscale approach, where the spatio- temporal organization of plastic activity at the atomic level is reflected in constitutive models that predict the mechanical behaviour for a wide range of parameters with high fidelity.