PI: Martin Berzins
Contract W119NF-12-2-0023 (04/16/2012 - 12/31/2016) US Army Research Laboratory
cde3mThe purpose of the United States Army Research Laboratory (ARL) MultiScale multidisciplinary Modeling of Electronic materials (MSME) Collaborative Research Alliance (CRA) is to help fulfill the research and development goals of the U.S. Department of the Army. The Alliance brings together government, industrial, and academic institutions (University of Utah (Lead), Boston University, Rensselaer Polytechnic Institute, Pennsylvania State University, Harvard, Brown University, University of California Davis, and Politecnico di Torino) to undertake the fundamental research necessary to enable the quantitative understanding of electronic materials from the smallest to the largest relevant scales. Resulting models are needed to create new understanding and improved electronic device applications to include sensors and electronics for enhanced battlespace effects, and efficient power and energy devices.

The objective of this Alliance is to conduct fundamental research to support development of future electronic materials and devices for the Army. To achieve this, the Alliance will advance the fundamental science, understanding and state-of-the-art (SoA) for Multiscale Multidisciplinary Models in each of the following Electronic Materials Research Areas: 1) Electrochemical Energy Devices, 2) Hybrid Photonic, Spintronic Devices, 3) Heterogeneous Metamorphic Electronics, and 4) Cross-cutting Themes. The multiscale models are developed by the MSME team and the experimentation for validation and verification for these models is performed by ARL scientists in each of the Electronic Materials Research Areas, which is part of a continual process to improve and create new models through collaboration between ARL and the MSME team.

To provide an efficient coupling/bridging between the various multiscale models developed by developed by the MSME team (ReaxFF, fully atomistic polarizable, non-polarizable, and coarse- grained) needed for multiscale modeling of battery and fuel cell systems, the molecular simulation code capable to handle concurrent coupling of all particle based models will be integrated into Uintah Computational Framework. Utilizing state-of-the-art Uintah capabilities for efficient multitask/multimodel computations this task will focus on conceptually new approach of integrating multiple models in particle based simulations.