PMID- 32379975
OWN - NLM
STAT- PubMed-not-MEDLINE
DCOM- 20201221
LR  - 20201221
IS  - 1520-5207 (Electronic)
IS  - 1520-5207 (Linking)
VI  - 124
IP  - 22
DP  - 2020 Jun 4
TI  - Deep Eutectic Solvents Mixed with Fluorinated Refrigerants for Absorption 
      Refrigeration: A Molecular Simulation Study.
PG  - 4536-4550
LID - 10.1021/acs.jpcb.0c01860 [doi]
AB  - Molecular simulations were performed to evaluate mixtures of fluorinated 
      refrigerants with deep eutectic solvents (DESs), for potential use in 
      single-effect absorption refrigeration cycles that use low quality waste heat 
      sources at temperatures of  approximately 80  degrees C. The refrigerants considered were the 
      hydrofluorocarbon R245fa and the hydrofluoroolefins R1234zeE and HFO1336mzzE, 
      whereas the DESs evaluated were 1:2 molar mixtures of choline chloride with 
      either ethylene glycol (ethaline) or levulinic acid (levuline) as hydrogen bond 
      donors (HBDs). Assuming the same cycle operating conditions, the waste heat cycle 
      efficiency eta was computed for all working fluid mixtures from molecular 
      simulation results of the mixture densities and Henry's law constants of the 
      refrigerants in the DESs, coupled with phase equilibrium calculations and the 
      enthalpies of the pure refrigerants. The largest efficiency was obtained for the 
      mixture R245fa-ethaline (eta = 6.82), followed by R245fa-levuline (eta = 4.64) and 
      HFO1336mzzE-levuline (eta = 2.10). These modest efficiency values could be further 
      increased by tailoring the cycle operating conditions to each particular 
      refrigerant-DES system, as well as optimizing our choice of working fluid 
      mixtures, neither of which we attempted in this study. Strong interactions were 
      observed between the chlorine anions and some of the hydrogen atoms of the 
      refrigerants, but in general the cation-refrigerant and HBD-refrigerant 
      interactions are weaker compared to the refrigerant-refrigerant interactions. 
      Refrigerant molecules have the largest diffusivities and make the cations, anions 
      and HBD to move faster compared to systems of DESs without refrigerant; in 
      general, species in refrigerant-ethaline mixtures have larger diffusivities 
      compared to those for refrigerant-levuline mixtures. We also computed waste heat 
      cycle efficiencies for the same R134a-DES mixtures studied in our previous work, 
      finding significant differences between the efficiencies determined from 
      molecular simulation data and those determined before using the COSMO-RS approach 
      using two standard parametrizations. This observation suggests that further work 
      is needed to improve the accuracy of the COSMO-RS predictions for these systems.
FAU - Abedin, Rubaiyet
AU  - Abedin R
AD  - Department of Chemical Engineering, Northeastern University, Boston, 
      Massachusetts 02115, United States.
FAU - Shen, Yan
AU  - Shen Y
AD  - Department of Chemical Engineering, Northeastern University, Boston, 
      Massachusetts 02115, United States.
FAU - Flake, John C
AU  - Flake JC
AUID- ORCID: 0000-0002-9187-3143
AD  - Cain Department of Chemical Engineering, Louisiana State University, Baton Rouge, 
      Louisiana 70803, United States.
FAU - Hung, Francisco R
AU  - Hung FR
AUID- ORCID: 0000-0003-3096-0945
AD  - Department of Chemical Engineering, Northeastern University, Boston, 
      Massachusetts 02115, United States.
LA  - eng
PT  - Journal Article
PT  - Research Support, Non-U.S. Gov't
PT  - Research Support, U.S. Gov't, Non-P.H.S.
DEP - 20200521
PL  - United States
TA  - J Phys Chem B
JT  - The journal of physical chemistry. B
JID - 101157530
SB  - IM
EDAT- 2020/05/08 06:00
MHDA- 2020/05/08 06:01
CRDT- 2020/05/08 06:00
PHST- 2020/05/08 06:00 [pubmed]
PHST- 2020/05/08 06:01 [medline]
PHST- 2020/05/08 06:00 [entrez]
AID - 10.1021/acs.jpcb.0c01860 [doi]
PST - ppublish
SO  - J Phys Chem B. 2020 Jun 4;124(22):4536-4550. doi: 10.1021/acs.jpcb.0c01860. Epub 
      2020 May 21.