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.

scholarly journals An Amberlite IRA-400 Cl− ion-exchange resin modified with Prosopis juliflora seeds as an efficient Pb2+ adsorbent: adsorption, kinetics, thermodynamics, and computational modeling studies by density functional theory

RSC Advances ◽  
2021 ◽  
Vol 11 (8) ◽  
pp. 4478-4488
Author(s):  
Sivaprakasam Anbazhagan ◽  
Venugopal Thiruvengadam ◽  
Anandhakumar Sukeri
Keyword(s):  
Density Functional Theory ◽  
Ion Exchange ◽  
Computational Modeling ◽  
Removal Efficiency ◽  
Adsorption Kinetics ◽  
Density Functional ◽  
Exchange Resin ◽  
Ion Exchange Resin ◽  
Prosopis Juliflora ◽  
Functional Theory

We have demonstrated a high Pb2+ removal efficiency (73.45%) from wastewater using a Prosopis juliflora-seed-modified Amberlite IRA-400 Cl− ion-exchange resin (SMA resin).

scholarly journals Thermal Stability and Decomposition Kinetics of 1-Alkyl-2,3-Dimethylimidazolium Nitrate Ionic Liquids: TGA and DFT Study

Materials ◽  
2021 ◽  
Vol 14 (10) ◽  
pp. 2560
Author(s):  
Jianwen Meng ◽  
Yong Pan ◽  
Fan Yang ◽  
Yanjun Wang ◽  
Zhongyu Zheng ◽  
...  
Keyword(s):  
Thermal Stability ◽  
Density Functional Theory ◽  
Ionic Liquids ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Nitrogen Atmosphere ◽  
Decomposition Kinetics ◽  
Heating Rates ◽  
Functional Theory ◽  
Kinetics Of

The thermal stability and decomposition kinetics analysis of 1-alkyl-2,3-dimethylimidazole nitrate ionic liquids with different alkyl chains (ethyl, butyl, hexyl, octyl and decyl) were investigated by using isothermal and nonisothermal thermogravimetric analysis combined with thermoanalytical kinetics calculations (Kissinger, Friedman and Flynn-Wall-Ozawa) and density functional theory (DFT) calculations. Isothermal experiments were performed in a nitrogen atmosphere at 240, 250, 260 and 270 °C. In addition, the nonisothermal experiments were carried out in nitrogen and air atmospheres from 30 to 600 °C with heating rates of 5, 10, 15, 20 and 25 °C/min. The results of two heating modes, three activation energy calculations and density functional theory calculations consistently showed that the thermal stability of 1-alkyl-2,3-dimethylimidazolium nitrate ionic liquids decreases with the increasing length of the alkyl chain of the substituent on the cation, and then the thermal hazard increases. This study could provide some guidance for the safety design and use of imidazolium nitrate ionic liquids for engineering.

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