NaRIBaS-a scripting framework for computational modeling of nanomaterials and room temperature ionic liquids in bulk and slab

Eva Roos Nerut, Karl Karu, Iuliia V. Voroshylova, Kathleen Kirchner, Tom Kirchner, Maxim V. Fedorov, Vladislav B. Ivaništšev

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Abstract

Abstract: Computational modeling is more and more often used in studies of novel ionic liquids. The inevitable side-effect is the growing number of similar computations that require automation. This article introduces NaRIBaS (Nanomaterials and Room Temperature Ionic Liquids in Bulk and Slab)-a scripting framework that combines bash scripts with computational codes to ease modeling of nanomaterials and ionic liquids in bulk and slab. NaRIBaS helps to organize and document all input and output data, thus, improving the reproducibility of computations. Three examples are given to illustrate the NaRIBaS workflows for density functional theory (DFT) calculations of ionic pairs, molecular dynamics (MD) simulations of bulk ionic liquids (ILs), and MD simulations of ILs at an interface.

Original languageEnglish
Article number57
JournalComputation
Volume6
Issue number4
DOIs
Publication statusPublished - 13 Nov 2018

Keywords

  • computational chemistry
  • density functional theory (DFT)
  • electrified interface
  • high-throughput screening
  • ionic liquids (ILs)
  • molecular dynamics (MD)
  • supercomputing
  • workflow automation

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    Nerut, E. R., Karu, K., Voroshylova, I. V., Kirchner, K., Kirchner, T., Fedorov, M. V., & Ivaništšev, V. B. (2018). NaRIBaS-a scripting framework for computational modeling of nanomaterials and room temperature ionic liquids in bulk and slab. Computation, 6(4), [57]. https://doi.org/10.3390/computation6040057