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  • Kulkarni Ambarish Reserach Seminar PDF

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    Alessandro Bianchessi
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    Ambarish R. Kulkarni will discuss three applications of Density Functional Theory (DFT) that highlight a multiscale modeling approach for nanoporous materials. Classical molecular modeling methods like Grand Canonical Monte Carlo simulations can predict adsorption but depend on force field accuracy, which DFT calculations can improve. Molecular Dynamics simulations with flexible force fields developed from cluster DFT are also discussed. Finally, a combined cluster and periodic DFT approach is presented to predictively control metal-organic framework topology using functionalized ligands. The multiscale modeling approach aims to eventually model complex chemical processes like reactive adsorption and catalysis.

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    Ambarish R. Kulkarni will discuss three applications of Density Functional Theory (DFT) that highlight a multiscale modeling approach for nanoporous materials. Classical molecular modeling methods like Grand Canonical Monte Carlo simulations can predict adsorption but depend on force field accuracy, which DFT calculations can improve. Molecular Dynamics simulations with flexible force fields developed from cluster DFT are also discussed. Finally, a combined cluster and periodic DFT approach is presented to predictively control metal-organic framework topology using functionalized ligands. The multiscale modeling approach aims to eventually model complex chemical processes like reactive adsorption and catalysis.

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    2 views1 page

    Kulkarni Ambarish Reserach Seminar PDF

    Uploaded by

    Alessandro Bianchessi
    Ambarish R. Kulkarni will discuss three applications of Density Functional Theory (DFT) that highlight a multiscale modeling approach for nanoporous materials. Classical molecular modeling methods like Grand Canonical Monte Carlo simulations can predict adsorption but depend on force field accuracy, which DFT calculations can improve. Molecular Dynamics simulations with flexible force fields developed from cluster DFT are also discussed. Finally, a combined cluster and periodic DFT approach is presented to predictively control metal-organic framework topology using functionalized ligands. The multiscale modeling approach aims to eventually model complex chemical processes like reactive adsorption and catalysis.

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    ApplicationsofDensityFunctionalTheory:

    MultiscaleModelingofNanoporousMaterials
    AmbarishR.Kulkarni
    SchoolofChemicalandBiomolecularEngineering
    GeorgiaInstituteofTechnology,Atlanta,GA30332
    Nanoporousmaterialshavebeenwidelyusedinindustryforseparationsandcatalysis.Inadditiontozeolites,
    anovelclassofmaterialsMetalOrganicFrameworks(MOFs),hasreceivedconsiderableattention.Giventhevast
    number of crystalline materials that can be synthesized, it is impractical to study each and every variation with
    detailedexperiments.Inthistalk,IwilldiscussthreeapplicationsofDensityFunctionalTheory(DFT)thathighlight
    theversatilityofamultiscalemodelingapproach.
    Classicalmolecularmodelingmethodsareaverypowerfultoolforefficientlyevaluatingnewmaterials.Grand
    Canonical Monte Carlo (GCMC) simulations can be used to predict adsorption in nanoporous crystals, but the
    accuracy depends on the quality of the force field used. In the first part of this talk, I will outline our force field
    developmentmethodologyformodelingadsorptionofhydrocarbonsinopenmetalsiteMOFsusingperiodicDFT
    calculations.Forsituationswhereframeworkdynamicsareimportant,MolecularDynamics(MD)simulationsusing
    flexible force fields are required. The second part of this talk will illustrate the use of cluster DFT calculations to
    develop a flexible, intramolecular force field for Zeolitic Imidazolate Frameworks (ZIFs). Finally, I will present a
    combined cluster and periodic DFT approach to predictively control the topology of a MOF using functionalized
    ligands.
    Theabilitytoaccuratelymodeltheinteractionsanddynamicsofporousmaterialshasfarreachingimplications
    indescribingothercomplicatedsystems.Webelievethatourmultiscalemodelingapproachlaysafoundationfor
    studying reactive adsorption and catalysis, which will eventually enable us to model more complex chemical
    processes.

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