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Computation 2018, 6(4), 57; https://doi.org/10.3390/computation6040057

NaRIBaS—A Scripting Framework for Computational Modeling of Nanomaterials and Room Temperature Ionic Liquids in Bulk and Slab

1
Institute of Chemistry, University of Tartu, Ravila 14a, 50411 Tartu, Estonia
2
[email protected]/CIQ(UP), Departamento de Química e Bioquímica, Faculdade de Ciências, Universidade do Porto, Rua do Campo Alegre, 4169-007 Porto, Portugal
3
Skolkovo Institute of Science and Technology, Skolkovo Innovation Center, Moscow 143026, Russia
4
Department of Physics, Strathclyde University, Glasgow G4 0NG, UK
*
Author to whom correspondence should be addressed.
Received: 1 October 2018 / Revised: 4 November 2018 / Accepted: 6 November 2018 / Published: 13 November 2018
(This article belongs to the Section Computational Chemistry)
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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. View Full-Text
Keywords: computational chemistry; density functional theory (DFT); electrified interface; high-throughput screening; ionic liquids (ILs); molecular dynamics (MD); supercomputing; workflow automation computational chemistry; density functional theory (DFT); electrified interface; high-throughput screening; ionic liquids (ILs); molecular dynamics (MD); supercomputing; workflow automation
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited (CC BY 4.0).
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Roos Nerut, E.; Karu, K.; Voroshylova, I.V.; Kirchner, K.; Kirchner, T.; Fedorov, M.V.; Ivaništšev, V.B. NaRIBaS—A Scripting Framework for Computational Modeling of Nanomaterials and Room Temperature Ionic Liquids in Bulk and Slab. Computation 2018, 6, 57.

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