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Meeting 2014 TMS Annual Meeting & Exhibition
Symposium Computational Modeling and Simulation of Advanced Materials for Energy Applications
Sponsorship TMS Materials Processing and Manufacturing Division
TMS/ASM: Computational Materials Science and Engineering Committee
Organizer(s) Lan Li, Boise State University
Laura Bartolo, Kent State University
Cong Wang, Northwestern University
Chandler Becker, NIST
Scope The use of computational modeling and simulation in energy research can help overcome the challenges posted by materials design and experimental limitations. Nowadays, computational modeling and simulation combined with experiments play crucial and integrated roles in providing detailed insight into structure, capturing the process-structure-property-performance relationships, advancing the understanding of experimental observations, as well as guiding future experiments. The scope of this symposium is to address recent development and implementation of computational approaches for advanced materials design geared towards energy applications, e.g. energy harvesting, conversion and storage, as well as gas separation technologies. It will also address computational modeling challenges in energy research. The symposium is expected to bridge different length-scale computational modeling and better connect between modeling and experiments in order to accelerate the process of development of high-performance, cost-effective, and environmentally friendly materials for energy applications.

In addition, the symposium will provide a forum for materials science and engineering educators and researchers to integrate computational approaches into MSE curriculum.

A list of topics of interest includes, but are not limited to:
• Energy harvesting and conversion
• Energy storage solutions
• Carbon capture and storage
• Gas separation
• Computational materials education
Abstracts Due 07/15/2013
Proceedings Plan Planned: A print-only volume
PRESENTATIONS APPROVED FOR THIS SYMPOSIUM INCLUDE

A GPU-based Kinetic Monte Carlo Approach for the Evolution of Defects in Irradiated Materials
A Molecular Dynamics Simulation Study of Alkylimidazolium Tetrafluoroborate Confined between the Graphene Electrode
Ab Initio Simulations of Li-ion Battery Materials: From Modeling of Cationic Ordering and Phase Behavior of the High-voltage Spinel to Large-scale investigations for Novel Electrode Materials and the Materials Project
Application of Computational Thermodynamics in Solid Oxide Fuel Cell
Atomistic Methods for the Investigation of Radiation Effects
Computational Approaches to Critical Challenges of Li-air and Li-ion Batteries: Electrolyte Transport and Reactant Spectroscopy
Computational Design of Complex Semiconductor Materials for Energy Application
Computational Materials Education and Training in the MGI Era
Computational Phase-stability Research and Education in Energy Materials: Some Examples in Hydrogen Storage, Thermoelectrics and Nuclear Materials
Density Functional Theory Study on Nitrogen-derived Non-precious Transition Metal Carbon Nanomaterials as Fuel Cell Electrocatalysts
Determination and Optimization Best Condition for Bioleaching of Sulfide Low Grade Copper Ore by Using DOE(Design of Experimental) Method and Define a Mathematical Equation
Effect of the 3D Porous Structure on the Sintering of Ni Nanoparticles in the Ni/YSZ Anode: A Molecular Dynamics Simulation Study
Effect of the Porosity on Compressive Properties of Porous Materials
Electrical Properties of Point Defects in CdS and ZnS Thin-film PV Buffer Layers
Energy Education for Engineers: Needs and Opportunities
Five Years of Innovation in Energy/Sustainability Education at Northwestern University
Materials Genome Approach to Computational Design of Nanostructured Thermoelectrics
Mechanical Stability of Solid Oxide Fuel Cell (SOFC) Materials: A Microstructure-based Continuum Modeling Approach
Modeling of Mechano-chemical Degradation of Polymer Membranes in an Operating PEFC
Modeling, Statistical Analyses and Simulations of Random Items and Behavior on Material Surfaces
Nanoscale Metallic Foams, a New Class of Materials for ExtremEnvironments
Phase Wettability and Morphological Evolution in Solid Oxide Fuel Cell Anodes
Reaching and Inspiring Student Engineers (RISE) through Simulations Based on Popular Video Games
Research on Prediction of the Stability of Partially Stabilized Zirconia Baeds on LM-BP Neural NetworK
The Kinetics of Ordering Phase Transformations in Ni-Cr Alloys
Theoretical Studies of Hydrogen Effects on Lithium-based Ceramics for Tritium-breeding Application in Fusion Reactor
Theoretical Study on the Interactions of Impurity Boron on Si(110) Surface with H+, OH– and O2


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