Symposium ZZ-Material Design and Discovery via Multiscale Computational Materials Science

The Materials Genome Initiative has accelerated the application of multi-scale computational materials science methodologies to material design and discovery in conjunction with experimental synthesis, characterization, and data informatics. This symposium will cover new multi-scale modern materials modeling results that provide new insights into the properties of materials, expand our understanding of material processing, optimize the design of materials, or guide the discovery fundamentally new materials. Material modeling methods across all length scales are relevant, including quantum mechanics, density functional theory, classical atomic-scale simulations such as molecular dynamics and Monte Carlo, mesoscale modeling such as phase-field modeling, and continuum-scale modeling. The way in which the predictions of these material modeling methods connect to one another across length scales is of particular interest, as are the connections among the material modeling methods and experimental work.

• Multi-physics, first-principlesmethod development
• Developmentof computational techniques across length scales, from the atomic-scale to themesoscale and beyond
• Newsimulation approaches, including for accelerated dynamics
• Examplesof material design and discovery through the combined use of computationalmaterials science, experimental work, and informatics
• Propertiesof complex functional materials, including defective electronic materials
• Mechanicalresponses of materials, including dislocation dynamics
• Physicalproperties of cellular materials, including foams
• Chemistryof material nanostructures and surfaces
• Behaviorsolid-liquid interfaces, with a particular emphasis on water confined tonanoporous systems

• ZZ_Material Design and Discovery via Multiscale Computational Materials Science _0 (Bristol University, United Kingdom)
• ZZ_Material Design and Discovery via Multiscale Computational Materials Science _1 (University of Texas at Austin, USA)
• ZZ_Material Design and Discovery via Multiscale Computational Materials Science _2 (Eastern China Normal University, China)
• ZZ_Material Design and Discovery via Multiscale Computational Materials Science _3 (CNRS/ONERA, France)
• ZZ_Material Design and Discovery via Multiscale Computational Materials Science _4 (Massachusetts Institute Technology, USA)
• ZZ_Material Design and Discovery via Multiscale Computational Materials Science _5 (Max-Planck-Institut für Eisenforschung at Düsseldorf, Germany)
• ZZ_Material Design and Discovery via Multiscale Computational Materials Science _6 (Osaka University, Japan)
• ZZ_Material Design and Discovery via Multiscale Computational Materials Science _7 (Rutgers University, USA)
• ZZ_Material Design and Discovery via Multiscale Computational Materials Science _8 (University Pais Vasco Donostia, Spain)
• ZZ_Material Design and Discovery via Multiscale Computational Materials Science _9 (University of Michigan, USA)
• ZZ_Material Design and Discovery via Multiscale Computational Materials Science _10 (Los Alamos National Laboratory, USA)
• ZZ_Material Design and Discovery via Multiscale Computational Materials Science _11 (Brown University, USA)
• ZZ_Material Design and Discovery via Multiscale Computational Materials Science _12 (Lawrence Berkeley National Laboratory, USA)
• ZZ_Material Design and Discovery via Multiscale Computational Materials Science _13 (Chinese Academy of Sciences, China)