PMID- 32255456
OWN - NLM
STAT- PubMed-not-MEDLINE
LR  - 20200429
IS  - 1463-9084 (Electronic)
IS  - 1463-9076 (Linking)
VI  - 22
IP  - 16
DP  - 2020 Apr 29
TI  - The wetting behavior of aqueous imidazolium based ionic liquids: a molecular 
      dynamics study.
PG  - 8595-8605
LID - 10.1039/d0cp00143k [doi]
AB  - Aqueous ionic liquids are of particular interest due to their tunability of 
      physical and chemical properties and a deeper understanding of their 
      structure-property relationship is desired. Molecular dynamics (MD) simulations 
      were conducted to study the wetting behavior of aqueous imidazolium-based ionic 
      liquids (ILs), consisting of a 1-ethyl-3-methylimidazolium [EMIM]+ cation and 
      either a hydrophilic boron tetrafluoride [BF4]- or a hydrophobic 
      bis(trifluoromethylsulfonyl)imide [NTF2]- anion mixed in water. To understand the 
      effect of anion and concentration of ILs at the graphite solid-liquid interface, 
      wettability studies were performed with IL concentrations from 0-50 wt%. The 
      contact angle of aqueous IL droplets decreases with increasing IL concentration. 
      Droplet characteristics near the surface were investigated by profiling the 
      density perpendicular (z-direction) and horizontal (r-direction) to the graphite 
      sheet; this was further quantified by an orientation order parameter. Due to the 
      preferred adsorption of ILs, water depletes near the surface as IL concentration 
      increases. The hydrophobic [NTF2]- anion forces the IL toward the interface from 
      the bulk, whereas the hydrophilic [BF4]- anion causes the IL to remain in the 
      bulk of the droplet. Differences in water-anion hydrogen bonding, the nature of 
      the anions, and their interfacial tensions are crucial factors in the wetting 
      behavior of aqueous ionic liquids.
FAU - Bhattacharjee, Sanchari
AU  - Bhattacharjee S
AD  - Department of Chemical and Biochemical Engineering, Indian Institute of 
      Technology Patna, 801103, India. skhan@iitp.ac.in.
FAU - Khan, Sandip
AU  - Khan S
AUID- ORCID: 0000-0002-9685-3635
AD  - Department of Chemical and Biochemical Engineering, Indian Institute of 
      Technology Patna, 801103, India. skhan@iitp.ac.in.
LA  - eng
PT  - Journal Article
PL  - England
TA  - Phys Chem Chem Phys
JT  - Physical chemistry chemical physics : PCCP
JID - 100888160
SB  - IM
EDAT- 2020/04/08 06:00
MHDA- 2020/04/08 06:01
CRDT- 2020/04/08 06:00
PHST- 2020/04/08 06:00 [pubmed]
PHST- 2020/04/08 06:01 [medline]
PHST- 2020/04/08 06:00 [entrez]
AID - 10.1039/d0cp00143k [doi]
PST - ppublish
SO  - Phys Chem Chem Phys. 2020 Apr 29;22(16):8595-8605. doi: 10.1039/d0cp00143k.