Session Code: W

Minisymposium Title: Mesoscal Modeling of Non-Equilibrium Assembly, Transport, and Reaction Processes

Minisymposium Description: The mesoscale regime is where discrete atomistic-level descriptions of complex materials and processes transition to macroscopic continuum descriptions. Often features on this length scale provide the functionality, and their description generally includes heterogeneity and fluctuations absent in macroscopic treatments. Reliable formulations are required to enable systematic coarse-graining of deterministic and stochastic atomistic descriptions while retaining certain microscopic features, and may involve, e.g., non-equilibrium statistical mechanics, stochastic PDE’s, generalized hydrodynamic formulations. This symposium will focus on non-equilibrium systems and processes: self-assembly and growth; transport and reaction in complex environments; etc., and development of related diverse modeling approaches.

Minisymposium Organizer: Jim W. Evans, Iowa State University, USA, Petr Plechac, University of Tennessee, USA, Dionisios Margetis, University of Maryland, College Park, USA

James Evans-Coarse-Grained Mesoscale Modeling for Surface Deposition-Diffusion and Catalytic Reaction-Diffusion Systems
Kristen Fichthorn, Pennsylvania State University, USA-Multiscale Modeling of Nanocrystal Growth in Solution
Michael Engel-Shape-Based Modeling of the Self-Assembly of Nanoparticle and Molecules
Markos A. Katsoulakis, University of Massachusetts, Amherst, USA- Information-Theoretic Tools for Coarse-Graining of Non-Equilibrium Systems
Da-Jiang Liu, Iowa State University, USA- Fronts and Patterns in Surface Reaction-Diffusion Systems from Molecular-Level Modeling: Co Oxidation on Single Crystal Metal Surfaces
Dion Vlachos, University of Delaware, USA-First Principles Prediction of Optimal Catalyst Active Site
Jonathan Weare-Stratification of Markov Processes for Rare Event Simulation
Kaushik Dayal, Carnegie Mellon University, USA-A Dynamic Phase-Field Model for Structural Transformations and Twinning: Regularized Interfaces with Transparent Prescription of ComplexKinetics and Nucleation
Talid Sinno, University of Pennsylvania, USA-Multiscale Simulation of Atomic Deposition on Amorphous Substrates

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