The exceptional properties of nanostructures have drawn a new horizon for the future of science. These include low dimensional atomic systems such as graphene sheets and nanotubes and many biological and structural elements such as biomimetic materials, bio-membranes, nanowires, thin films, etc. Multiscale analysis has provided the scientific community with a cost efficient methodology to explore and investigate them with performing full atomistic calculation in non-homogeneous regions and using coarse-grained methods far away from these regions. This symposium will provide a forum for researchers to present research on the advances in multiscale analyses and frameworks common to these diverse materials. Topics include, but are not limited to, theory and computation on:

  • Multiscale analyses of crystalline structures
  • Multiscale analyses of carbon-based membranes such as graphene and nanotubes
  • Multiscale analyses of biomimetic materials and biological molecules

Schedule

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A coarse-grained molecular model of graphene: application to graphene-based multilayered nanocomposites

Luis Ruiz, Northwestern University

Atomistic-to-continuum coupling based on goal-oriented adaptivity and quasi-continuum approximation

Arash Memarnahavandi, Chalmers University of Technology, Sweden
Fredrik Larsson, Chalmers University of Technology, Sweden
Kenneth Runesson, Chalmers University of Technology, Sweden

Coarse-grained molecular dynamics simulation of thermal and mechanical behaviors of rocksalt

Zhen Zhang, The George Washington University, United States
Jiaoyan Li, The George Washington University, United States
James Lee, The George Washington University, United States

Equilibrium and kinetics of the DNA overstretching transition

Prashant Purohit, University of Pennsylvania

Mechanistic understanding of surface instability in polymeric nanofibers under tension

Ying Li, Northwestern University

Multiresolution molecular mechanics: A unified and consistent framework for general finite element shape functions

Qingcheng Yang, University of Pittsburgh, United States
Albert To, University of Pittsburgh, United States

Multiresolution molecular mechanics: surface effects and iso-parametric analysis

Qingcheng Yang, University of Pittsburgh, United States
Albert, C To, University of Pittsburgh, United States

Multiscale analysis of phonon mediated dissipation in crystalline solids

Kumar Kunal, University of Illinois, Urbana-Champaign, United States
Narayana R Aluru, University of Illinois, Urbana-Champaign, United States

Multiscale molecular simulation of membranes

Amin Aghaei, Stanford University
Kaushik Dayal, Carnegie Mellon University, United States

Novel fully-nonlocal energy-based formulation and high-performance 3D numerical realization of the quasicontinuum method

Jeff Amelang, Caltech, United States
Gabriela Venturini, Caltech, United States
Dennis Kochmann, Caltech, United States

Reaction rate predictions of dislocation–precipitate interactions with atomistic simulation

Sepehr Saroukhani, Cornell University, United States
Kelvin Leung, Cornell University, United States
Derek Warner, Cornell University, United States
Linh Nguyen, Lawrence Livermore National Laboratory, United States
Chandra Singh, University of Toronto, United States

Understanding grain boundary embrittlement and its correlation with polycrystalline tungsten fracture

Hongsuk Lee, Purdue University, West Lafayette, United States
Vikas Tomar, Purdue University, West Lafayette, United States

Unravelling CSH atomic structure via computational and experimental physical chemistry

Mohammad Javad Abdolhosseini Qomi, MIT, United States
Roland Pellenq, MIT, United States
Franz Ulm, MIT, United States