TY - JOUR
T1 - NaRIBaS-a scripting framework for computational modeling of nanomaterials and room temperature ionic liquids in bulk and slab
AU - Nerut, Eva Roos
AU - Karu, Karl
AU - Voroshylova, Iuliia V.
AU - Kirchner, Kathleen
AU - Kirchner, Tom
AU - Fedorov, Maxim V.
AU - Ivaništšev, Vladislav B.
PY - 2018/11/13
Y1 - 2018/11/13
N2 - 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.
AB - 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.
KW - computational chemistry
KW - density functional theory (DFT)
KW - electrified interface
KW - high-throughput screening
KW - ionic liquids (ILs)
KW - molecular dynamics (MD)
KW - supercomputing
KW - workflow automation
UR - http://www.scopus.com/inward/record.url?scp=85059223759&partnerID=8YFLogxK
U2 - 10.3390/computation6040057
DO - 10.3390/computation6040057
M3 - Article
AN - SCOPUS:85059223759
SN - 1866-9956
VL - 6
JO - Computation
JF - Computation
IS - 4
M1 - 57
ER -