scholarly journals Dispersion interactions in room-temperature ionic liquids: Results from a non-empirical density functional

2011 ◽  
Vol 135 (15) ◽  
pp. 154505 ◽  
Author(s):  
Jorge Kohanoff ◽  
Carlos Pinilla ◽  
Tristan G. A. Youngs ◽  
Emilio Artacho ◽  
José M. Soler
Keyword(s):  
Ionic Liquids ◽  
Density Functional ◽  
Room Temperature ◽  
Room Temperature Ionic Liquids ◽  
Dispersion Interactions ◽  
Empirical Density

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

Computation ◽  
2018 ◽  
Vol 6 (4) ◽  
pp. 57 ◽  
Author(s):  
Eva Roos Nerut ◽  
Karl Karu ◽  
Iuliia Voroshylova ◽  
Kathleen Kirchner ◽  
Tom Kirchner ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Ionic Liquids ◽  
Computational Modeling ◽  
Density Functional ◽  
Room Temperature ◽  
Md Simulations ◽  
Room Temperature Ionic Liquids ◽  
Output Data ◽  
Functional Theory ◽  
Input And Output

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.

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