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A model-integrated computing approach to nanomaterials simulation

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Abstract

The functionalization of nanoparticles with polymers to form “tethered nanoparticles” (TNPs) is a promising approach to control the structure and properties of nanomaterials. However, the vast landscape of possible building blocks makes predicting the final behavior of tethered nanoparticles a priori a challenging task. Concepts from the computer science field of modeling integrated computing may provide an efficient means to optimize this complex design problem. Here, we investigate the use of model integrated computing for the simulation of tethered nanoparticles. We outline our development of a “meta-programming” tool that enables the creation of a domain specific modeling language for tethered nanoparticle simulation and also provides tools for the creation and synthesis of simulation workflows. To test these tools and provide insight into their behavior, we report calculations of the vapor–liquid equilibrium of tethered nanoparticles as a function of grafting density and grafting length.

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Acknowledgments

Funding provided by the National Science Foundation grant NSF CBET-1028374, with computational time provided by the National Institute for Computational Sciences, Project ID UT-TNEDU014 and US Civilian Research and Development Foundation CREST II Junior Scientist Research Collaboration Program Grant, Award Number UKC1-9201-LV-09.

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Authors and Affiliations

  1. Department of Chemical and Biomolecular Engineering, Vanderbilt University, Nashville, TN, USA

    Christopher R. Iacovella, Siladitya Mukherjee & Peter T. Cummings

  2. Institute for Software Integrated Systems, Vanderbilt University, Nashville, TN, USA

    Gergely Varga, Janos Sallai & Akos Ledeczi

  3. Department of Electrical Engineering and Computer Science, Vanderbilt University, Nashville, TN, USA

    Akos Ledeczi

  4. Center for Nanophase Materials Sciences, Oak Ridge National Laboratory, Oak Ridge, TN, USA

    Peter T. Cummings

Authors
  1. Christopher R. Iacovella
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  2. Gergely Varga
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  3. Janos Sallai
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  4. Siladitya Mukherjee
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  5. Akos Ledeczi
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  6. Peter T. Cummings
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Corresponding author

Correspondence to Christopher R. Iacovella.

Additional information

Published as part of the special collection of articles derived from the conference: Foundations of Molecular Modeling and Simulation 2012.

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Iacovella, C.R., Varga, G., Sallai, J. et al. A model-integrated computing approach to nanomaterials simulation. Theor Chem Acc 132, 1315 (2013). https://doi.org/10.1007/s00214-012-1315-7

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  • DOI: https://doi.org/10.1007/s00214-012-1315-7

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