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The MultiscaleHUB Project: Adding to ChemistryHUB’s Capabilities

February, 2017

“The ChemistryHUB.org: Web-enabled Multiscale Materials and Chemistry Hub,” is a new, DOE-funded, Phase I SBIR project to extend ChemistryHUB.org‘s capabilities to include a new multiscale software capabilities.

This work proposes to design and implement a web-enabled multiscale modeling system to be integrated with the Illinois Rocstar LLC Chemistryhub.org project.  The MultiscaleHUB project will add new, dedicated multiscale materials modeling capabilities to the web-enabled site. Currently, a variety of open-access computational chemistry and material science codes are planned to be integrated into the ChemistryHUB that enable modeling of material in disparate spatial and temporal scales. However, one of the primary problems facing the ChemistryHUB is that none of these tools have the ability to model the behavior and properties of materials across multiple spatial and temporal scales. Illinois Rocstar has been surveying various communities of users who are interested in ChemistryHUB and has concluded that further advancement in material design and discovery under the ChemistryHUB would greatly benefit from this feature. Over the phases of this project, in partnership with Prof. Jacob Fish from Columbia University, Illinois Rocstar plans to extend IMPACT, the core of the ChemistryHUB project, and add a series of service modules to enable multiscale modeling of material in ChemistryHUB.

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