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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
Senthil Kabilan1, Andrew P Kuprat, Michael P Hlastala
1Biological Monitoring and Modeling, Pacific Northwest National Laboratory, Richland, WA, USA.
This study presents a new computational framework linking lower-scale ordinary differential equations (ODEs) with 3D computational fluid dynamics (CFD) airway models. The coupled models accurately simulate lung mechanics with minimal computational overhead.
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