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Computation of density of perfluoroalkyl methacrylates: a molecular modeling approach

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Abstract

Molecular dynamics simulations have been carried out on different perfluoroalkyl methacrylates to predict their densities. Density calculations on selected perfluoroalkyl methacrylates have been performed using molecular dynamics in the NPT ensemble by employing COMPASS force field. The calculated density values compared quite well with the experimental data reported in the literature.

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Authors and Affiliations

  1. Molecular Modeling Division, Center of Excellence in Polymer Science, Karnatak University, Dharwad, India, 580003

    B. Prathab & T. M. Aminabhavi

  2. Chemical Laboratory, Central Leather Research Institute, Adyar, Chennai, India, 600020

    R. Parthasarathi & V. Subramanian

Authors
  1. B. Prathab
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  2. T. M. Aminabhavi
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  3. R. Parthasarathi
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  4. V. Subramanian
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Corresponding authors

Correspondence to T. M. Aminabhavi or V. Subramanian.

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Prathab, B., Aminabhavi, T.M., Parthasarathi, R. et al. Computation of density of perfluoroalkyl methacrylates: a molecular modeling approach. Theor Chem Acc 117, 167–169 (2007). https://doi.org/10.1007/s00214-006-0156-7

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  • DOI: https://doi.org/10.1007/s00214-006-0156-7

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