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

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Nerut, Eva Roos and Karu, Karl and Voroshylova, Iuliia V. and Kirchner, Kathleen and Kirchner, Tom and Fedorov, Maxim V. and Ivaništšev, Vladislav B. (2018) NaRIBaS-a scripting framework for computational modeling of nanomaterials and room temperature ionic liquids in bulk and slab. Computation, 6 (4). 57. ISSN 1866-9964 (https://doi.org/10.3390/computation6040057)

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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.

  • Item type:Article
    ID code:66786
    Dates:
    Date
    Event
    13 November 2018
    Published
    6 November 2018
    Accepted
    Subjects:Science > Physics
    Department:Faculty of Science > Physics
    Depositing user: Pure Administrator
    Date deposited:01 Feb 2019 12:42
    Last modified:11 Nov 2024 12:13
    Related URLs:
    URI:https://strathprints.strath.ac.uk/id/eprint/66786
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