The molecular simulation structures, created and maintained by David J. Keffer of the Chemical & Biomolecular Engineering department and The Computational Materials Research Group, use multi-scale materials modeling to develop a fundamental understanding of structure/property relationships in nanostructured materials. These computational tools have been applied to study (i) polymers under flow, (ii) proton transport in fuel cells, (iii) lubricant design, (iv) reactive molecular dynamics, (v) sensors for explosive materials, and a variety of other topics. NOTE: These animations and interactive structures are created from various molecular dynamics simulations and quantum calculations. These interactive structures require the CHIME plugin Download Chime instructions. For an alternative plugin, download the Jmol applet, available here.

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Submissions from 2010

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Polymer Physics from NEMD, David Keffer, Chunggi Baig, Jun Mo Kim, and Computational Materials Research Group

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Metal and Metal Oxide Nanoparticles, David Keffer and Computational Materials Research Group

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Miscellaneous Simulation Movies, David Keffer and Computational Materials Research Group

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Molecular Design of Lubricants, David Keffer and Computational Materials Research Group

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Molecular Simulation Images - Self-Assembled Monolayers, David Keffer and Computational Materials Research Group

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Nanoporous Metal Porphyrin Frameworks (MPFs), David Keffer and Computational Materials Research Group

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Nanostructure of Hydrated Proton Exchange Membranes for Hydrogen-based Fuel Cells, David Keffer and Computational Materials Research Group

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Smart Nanoporous Adsorbents, David Keffer and Computational Materials Research Group

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Two-Phase Equilibrium Molecular Dynamics of Vapor-Liquid Equilibrium, David Keffer and Computational Materials Research Group

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Proton Transport, David Keffer, Myvizhi Esai Selvan, and Computational Materials Research Group

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Reactive Molecular Dynamics, David Keffer, Myvizhi Esai Selvan, Jun Mo Kim, and Computational Materials Research Group

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Absorption and Diffusion in Nanoporous Materials, David J. Keffer, Parag Adhangale, and Weijing Dang

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Molecular Simulation of Polymetrics Precursors, David Keffer, Simi Petrovan, Qifei Wang, and Computational Materials Research Group

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Normal Vibrational Modes of Aromatic Compounds, David Keffer, Bill Steele, and Computational Materials Research Group