C
Cesar Cadena
Researcher at University of Notre Dame
Publications - 4
Citations - 1781
Cesar Cadena is an academic researcher from University of Notre Dame. The author has contributed to research in topics: Ionic liquid & Molecular dynamics. The author has an hindex of 4, co-authored 4 publications receiving 1641 citations.
Papers
More filters
Journal ArticleDOI
Why Is CO2 so soluble in imidazolium-based ionic liquids?
Cesar Cadena,Jennifer L. Anthony,Jindal K. Shah,Timothy I. Morrow,Joan F. Brennecke,Edward J. Maginn +5 more
TL;DR: Experimental and molecular modeling studies are conducted to investigate the underlying mechanisms for the high solubility of CO2 in imidazolium-based ionic liquids and it is found that the bis(trifluoromethylsulfonyl)imide anion has the greatest affinity for CO2, while there is little difference in CO2solubility between ionsic liquids having the tetrafluoroborate or hexafluorophosphate anion.
Journal ArticleDOI
Molecular modeling and experimental studies of the thermodynamic and transport properties of pyridinium-based ionic liquids.
TL;DR: Volumetric properties such as density, isothermal compressibility, and volumetric expansivity agree well with experiment, while evidence of glassy dynamics was found, preventing accurate determination of self-diffusivities over molecular dynamics time scales.
Journal ArticleDOI
Molecular Simulation Study of Some Thermophysical and Transport Properties of Triazolium-Based Ionic Liquids
Cesar Cadena,Edward J. Maginn +1 more
TL;DR: A molecular mechanics force field was developed for these materials using a mix of ab initio calculations and parameter fitting using the molecular compound 1H-1,2,4-triazole as a basis for the triazolium cations.
Journal ArticleDOI
COSMO‐RS Calculations of Partition Coefficients: Different Tools for Conformation Search
TL;DR: In this article, different methods for performing the conformational search are evaluated and the results for micelle/water partition coefficients of solutes from different homologous series in aqueous solutions of Triton X100 as well as the n-octanol/ water partitioning of three common drugs are calculated and compared with experimental data.