Supporting information: A molecular dynamics investigation on thermo-physical properties and hydrogen-bonding of 1-ethyl-3-methylimidazolium dimethylphosphate-water working fluids Tianyu Li a,b , Zongchang Zhao a,b,1 , Xiaodong Zhang c , a State Key Laboratory of Fine Chemicals, Dalian University of Technology, P.R. China b Research Institute of Chemical Engineering, Dalian University of Technology, P.R. China c Research Institute of Chemical Machinery, Dalian University of Technology, No.2 Linggong Road, Dalian, 116024, P.R. China 1 Corresponding author: Zongchang Zhao Email address: [email protected]
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ars.els-cdn.com · Web viewbResearch Institute of Chemical Engineering, Dalian University of Technology, P.R. China c Research Institute of Chemical Machinery, Dalian University of
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Supporting information:
A molecular dynamics investigation on thermo-physical properties and hydrogen-bonding of 1-ethyl-3-methylimidazolium dimethylphosphate-
water working fluids
Tianyu Lia,b, Zongchang Zhaoa,b,1, Xiaodong Zhangc,a State Key Laboratory of Fine Chemicals, Dalian University of Technology, P.R. China
bResearch Institute of Chemical Engineering, Dalian University of Technology, P.R. China
c Research Institute of Chemical Machinery, Dalian University of Technology, No.2 Linggong
Figure.S1. (a) Mean-square displacement (MSD) of geometrical center and linear fit of all particles of pure [Emim][Dmp] at 293.15 K; (b) MSD of geometrical center and linear fit of all particles of [Emim][Dmp] with H2O mole fraction of 0.200 at 293.15 K; (c) MSD of geometrical center and linear fit of all particles of [Emim][Dmp] with H2O mole fraction of 0.400 at 293.15 K; (d) MSD of geometrical center and linear fit of all particles of [Emim][Dmp] with H2O mole fraction of 0.600 at 293.15 K; (e) MSD of geometrical center and linear fit of all particles of [Emim][Dmp] with H2O mole fraction of 0.800 at 293.15 K.
Figure.S2. (a) Mean-square displacement (MSD) of geometrical center and linear fit of all particles of pure [Emim][Dmp] at 313.15 K; (b) MSD of geometrical center and linear fit of all particles of [Emim][Dmp] with H2O mole fraction of 0.200 at 313.15 K; (c) MSD of geometrical center and linear fit of all particles of [Emim][Dmp] with H2O mole fraction of 0.400 at 313.15 K; (d) MSD of geometrical center and linear fit of all particles of [Emim][Dmp] with H2O mole fraction of 0.600 at 313.15 K; (e) MSD of geometrical center and linear fit of all particles of [Emim][Dmp] with H2O mole fraction of 0.800 at 313.15 K.
Figure.S3. (a) Mean-square displacement (MSD) of geometrical center and linear fit of all particles of pure [Emim][Dmp] at 333.15 K; (b) MSD of geometrical center and linear fit of all particles of [Emim][Dmp] with H2O mole fraction of 0.200 at 333.15 K; (c) MSD of geometrical center and linear fit of all particles of [Emim][Dmp] with H2O mole fraction of 0.400 at 333.15 K; (d) MSD of geometrical center and linear fit of all particles of [Emim][Dmp] with H2O mole fraction of 0.600 at 333.15 K; (e) MSD of geometrical center and linear fit of all particles of [Emim][Dmp] with H2O mole fraction of 0.800 at 333.15 K.
Figure.S4. (a) Mean-square displacement (MSD) of geometrical center and linear fit of all particles of pure [Emim][Dmp] at 353.15 K; (b) MSD and linear fit of all particles of geometrical center of [Emim][Dmp] with H2O mole fraction of 0.200 at 353.15 K; (c) MSD of geometrical center and linear fit of all particles of [Emim][Dmp] with H2O mole fraction of 0.400 at 353.15 K; (d) MSD of geometrical center and linear fit of all particles of [Emim][Dmp] with H2O mole fraction of 0.600 at 373.15 K; (e) MSD of geometrical center and linear fit of all particles of [Emim][Dmp] with H2O mole fraction of 0.800 at 373.15 K.
Table S1The results of self-diffusion coefficients of each system at different temperature (293.15 K-
Figure S5. Radial distribution functions of [Emim] [Dmp] with H2O (xH2O=0.000). (a) RDFs of ion-ion at 293.15 K; (b) RDFs of H2 at 293.15 K; (c) RDFs of P20-1 at 293.15 K; (d) RDFs of P20-2 at 293.15 K; (e) RDFs of H19 at 293.15 K.
Figure S6. Radial distribution functions of [Emim] [Dmp] with H2O (xH2O=0.000). (a) RDFs of ion-ion at 313.15 K; (b) RDFs of H2 at 313.15 K; (c) RDFs of P20-1 at 313.15 K; (d) RDFs of P20-2 at 313.15 K; (e) RDFs of H19 at 313.15 K.
Figure S7. Radial distribution functions of [Emim] [Dmp] with H2O (xH2O=0.000). (a) RDFs of ion-ion at 373.15 K; (b) RDFs of H2 at 373.15 K; (c) RDFs of P20-1 at 373.15 K; (d) RDFs of P20-2 at 373.15 K; (e) RDFs of H19 at 373.15 K.
Figure S8. Radial distribution functions of [Emim][Dmp] with H2O (xH2O=0.200). (a) RDFs of cation at 293.15 K; (b) RDFs of anion at 293.15 K (c) RDFs of H2 at 293.15 K; (d) RDFs of O33 at 293.15 K; (e) RDFs of P20 at 293.15 K.
Figure S9. Radial distribution functions of [Emim][Dmp] with H2O (xH2O=0.200). (a) RDFs of cation at 353.15 K; (b) RDFs of anion at 353.15 K; (c) RDFs of H2 at 353.15 K; (d) RDFs of O33 at 353.15 K; (e) RDFs of P20 at 353.15 K.
Figure S10. Radial distribution functions of [Emim][Dmp] with H2O (xH2O=0.200). (a) RDFs of cation at 373.15 K; (b) RDFs of anion at 373.15 K; (c) RDFs of H2 at 373.15 K; (d) RDFs of O33 at 373.15 K; (e) RDFs of P20 at 373.15 K.
Figure S11. Radial distribution functions of [Emim][Dmp] with H2O (xH2O=0.400). (a) RDFs of cation at 293.15 K; (b) RDFs of anion at 293.15 K; (c) RDFs of H2 at 293.15 K; (d) RDFs of O21 at 293.15 K; (e) RDFs of O33 at 293.15 K.
Figure S12. Radial distribution functions of [Emim][Dmp] with H2O (xH2O=0.400). (a) RDFs of cation at 353.15 K; (b) RDFs of anion at 353.15 K; (c) RDFs of H2 at 353.15 K; (d) RDFs of O21 at 353.15 K; (e) RDFs of O33 at 353.15 K.
Figure S13. Radial distribution functions of [Emim][Dmp] with H2O (xH2O=0.400). (a) RDFs of cation at 373.15 K; (b) RDFs of anion at 373.15 K; (c) RDFs of H2 at 373.15 K; (d) RDFs of O21 at 373.15 K; (e) RDFs of O33 at 373.15 K.
Figure S14. Radial distribution functions of [Emim][Dmp] with H2O (xH2O=0.600). (a) RDFs of cation at 313.15 K; (b) RDFs of anion at 313.15 K; (c) RDFs of H2 at 313.15 K; (d) RDFs of O21 at 313.15 K; (e) RDFs of O33 at 313.15 K.
Figure S15. Radial distribution functions of [Emim][Dmp] with H2O (xH2O=0.600). (a) RDFs of cation at 353.15 K; (b) RDFs of anion at 353.15 K; (c) RDFs of H2 at 353.15 K; (d) RDFs of O21 at 353.15 K; (e) RDFs of O33 at 353.15 K.
Figure S16. Radial distribution functions of [Emim][Dmp] with H2O (xH2O=0.600). (a) RDFs of cation at 373.15 K; (b) RDFs of anion at 373.15 K; (c) RDFs of H2 at 373.15 K; (d) RDFs of O21 at 373.15 K; (e) RDFs of H34 at 373.15 K.
Figure S17. Radial distribution functions of [Emim][Dmp] with H2O (xH2O=0.800). (a) RDFs of cation at 293.15 K; (b) RDFs of anion at 293.15 K; (c) RDFs of H2 at 293.15 K; (d) RDFs of O21 at 293.15 K; (e) RDFs of O33 at 293.15 K.
Figure S18. Radial distribution functions of [Emim][Dmp] with H2O (xH2O=0.800). (a) RDFs of cation at 313.15 K; (b) RDFs of anion at 313.15 K; (c) RDFs of H2 at 313.15 K; (d) RDFs of O21 at 313.15 K; (e) RDFs of O33 at 313.15 K.
Figure S19. Radial distribution functions of [Emim][Dmp] with H2O (xH2O=0.800). (a) RDFs of cation at 373.15 K; (b) RDFs of anion at 373.15 K; (c) RDFs of H2 at 373.15 K; (d) RDFs of O21 at 373.15 K; (e) RDFs of O33 at 373.15 K.
Figure S20. Radial distribution functions of Emim at water mole fraction at 0.200 at 333.15 K.
Table S2. Force field for [Emim][Dmp]Atom ID Mass/amu q/e σ/Å ε/(KJ·mol)