PMID- 29421909
OWN - NLM
STAT- PubMed-not-MEDLINE
DCOM- 20180612
LR  - 20180612
IS  - 1089-7690 (Electronic)
IS  - 0021-9606 (Linking)
VI  - 148
IP  - 5
DP  - 2018 Feb 7
TI  - Computational investigation of non-covalent interactions in 1-butyl 
      3-methylimidazolium/bis(trifluoromethylsulfonyl)imide [bmim][Tf(2)N] in EMD and 
      NEMD.
PG  - 054303
LID - 10.1063/1.5017987 [doi]
AB  - Non-covalent interactions (NCIs) play a crucial role in the behavior and 
      properties of ionic liquids (ILs). These interactions are particularly important 
      for non-equilibrium properties such as the change in viscosity due to shearing 
      forces (shear viscosity). Therefore, a detailed understanding of these 
      interactions can improve our understanding of these important classes of liquids. 
      Here, we have employed quantum mechanical energy decomposition analysis (EDA) and 
      NCI analysis to investigate a series of representative 
      1-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ([bmim][Tf(2)N]) 
      ion pairs extracted from classical equilibrium and non-equilibrium molecular 
      dynamics simulations. EDA based on symmetry-adapted perturbation theory (SAPT) 
      for the complete monomers, as well as fragment SAPT (FSAPT), for the functional 
      fragments has been carried out. In general, the electrostatic component comprises 
       approximately 80% of the intermolecular interaction, and significant contributions from other 
      components (induction and dispersion) are also observed, especially for 
      interactions involving bifurcated hydrogen bonds. The FSAPT analysis suggests 
      that caution is warranted when employing simplified assumptions for non-bonded 
      interactions, e.g., focusing only on hydrogen bonds between functional fragments, 
      since this view may not provide a complete picture of the complicated 
      interactions between the ions. In non-equilibrium molecular dynamics, the total 
      interaction energies of some fragments have a significant qualitative change as 
      the shear rate increases. Our results indicate that the inter-fragment 
      interactions play a fundamental role in the viscous behavior of ILs, suggesting 
      that the exclusive use of geometric criteria to analyze inter-molecular 
      interactions in these systems is not sufficient to investigate shear-thinning 
      effects.
FAU - Blanco-Diaz, Edgar G
AU  - Blanco-Diaz EG
AD  - Departamento de Ingenieria Quimica, Tecnologico Nacional de Mexico en Celaya, 
      Celaya, Guanajuato 38010, Mexico.
FAU - Vazquez-Montelongo, Erik A
AU  - Vazquez-Montelongo EA
AD  - Department of Chemistry, University of North Texas, Denton, Texas 76206, USA.
FAU - Cisneros, G Andres
AU  - Cisneros GA
AD  - Department of Chemistry, University of North Texas, Denton, Texas 76206, USA.
FAU - Castrejon-Gonzalez, Edgar Omar
AU  - Castrejon-Gonzalez EO
AUID- ORCID: 0000000274862004
AD  - Departamento de Ingenieria Quimica, Tecnologico Nacional de Mexico en Celaya, 
      Celaya, Guanajuato 38010, Mexico.
LA  - eng
PT  - Journal Article
PL  - United States
TA  - J Chem Phys
JT  - The Journal of chemical physics
JID - 0375360
EDAT- 2018/02/10 06:00
MHDA- 2018/02/10 06:01
CRDT- 2018/02/10 06:00
PHST- 2018/02/10 06:00 [entrez]
PHST- 2018/02/10 06:00 [pubmed]
PHST- 2018/02/10 06:01 [medline]
AID - 10.1063/1.5017987 [doi]
PST - ppublish
SO  - J Chem Phys. 2018 Feb 7;148(5):054303. doi: 10.1063/1.5017987.