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

    Research output: Contribution to journalArticlepeer-review

    5 Citations (Scopus)

    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 - 1 Dec 2018

    Keywords

    • Computational chemistry
    • Density functional theory (DFT)
    • Electrified interface
    • High-throughput screening
    • Ionic liquids (ILs)
    • Molecular dynamics (MD)
    • Supercomputing
    • Workflow automation

    Fingerprint

    Dive into the research topics of 'NaRIBaS-a scripting framework for computational modeling of Nanomaterials and Room Temperature Ionic Liquids in Bulk and Slab'. Together they form a unique fingerprint.

    Cite this