2
0
2017
gup
tah
0
journal
Original
Gupta, B. S.[Bhupender S.]
Taha, M.[Mohamed]
Lee, M.-J.[Ming-Jer]
J. Chem. Thermodyn.
2017
2020-09-29
A green process for recovery of 1-propanol/2-propanol from their aqueous solutions: Experimental and MD simulation studies
In the present study, we have found that a common and relatively inexpensive biological buffer tris(hy droxymethyl)aminomethane (TRIS) is potentially applicable to shift the azeotrope compositions of aqueous solutions of 1-propanol and 2-propanol. By taking the advantage of our findings, we are proposing a green process for the recovery of these organics from their respective aqueous solutions. In order to confirm the effect of TRIS buffer on vapor liquid equilibrium behavior of the aqueous propanol systems, we measured the isobaric vapor liquid equilibrium (VLE) data at 101.3 kPa for the 1-proponol + water + TRIS and 2-propanol + water + TRIS systems over the azeotropic range with various concentrations of TRIS (0.02, 0.04, 0.08, and 0.12 in mole fraction). The binary interaction parameters were obtained for TRIS with water, TRIS with 1-propanol, and TRIS with 2-propanol by correlating the new VLE data with the NRTL model. The isobaric VLE properties for the investigated propanol + water mixtures in the presence of various concentrations of TRIS were also predicted with the conductor-like screening model COSMORS. Based on the predicted excess molar enthalpies (HE m) from the COSMO-RS, the interactions between all constituent pairs of molecules were estimated. To explore the mechanism of TRIS-based separation of 1- propanol/2-propanol from their aqueous solutions, the interactions between different pairs of molecules were also investigated by using fluorescence analysis and Molecular Dynamic (MD) simulation. In comparison with the conventional corrosive inorganic salts and volatile organic entrainers, TRIS is noncorrosive, non-volatile, and almost totally recyclable. With the aid of TRIS, a cleaner separation process is proposed in the present study for recovery of 1-propanol and 2-propanol from their aqueous solutions based on buffer-swing distillation.
10.1016/j.jct.2016.10.001
105
76-85
1
InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2
LENZDBCJOHFCAS-UHFFFAOYSA-N
2-amino-2-(hydroxymethyl)-1,3-propanediol
1,3-propanediol, 2-amino-2-(hydroxymethyl)-
tris(hydroxymethyl)methanamine
trishydroxymethylaminomethane
C4H11NO3
1
Commercial source
1
99.5
3
Gas chromatography
2
InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3
BDERNNFJNOPAEC-UHFFFAOYSA-N
propan-1-ol
1-propanol
n-propanol
n-propyl alcohol
C3H8O
1
Commercial source
1
99.8
3
Gas chromatography
3
InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3
KFZMGEQAYNKOFK-UHFFFAOYSA-N
propan-2-ol
2-propanol
isopropanol
isopropyl alcohol
sec-propyl alcohol
C3H8O
1
Commercial source
1
99.9
3
Gas chromatography
4
InChI=1S/H2O/h1H2
XLYOFNOQVPJJNP-UHFFFAOYSA-N
water
H2O
1
Commercial source
1
99.9
3
Gas chromatography
1
2
1
Principal objective of the work
AB
TRC
4/1/2017
1
Mass density, kg/m3
Vibrating tube method
Liquid
Direct value, X
1
Data file compiler
Propagation of evaluated standard uncertainties
95
Liquid
1
Temperature, K
Liquid
2
Pressure, kPa
Liquid
1
298.2
4
2
101.325
6
1
799.92
5
1
1.61
2
2
1
Principal objective of the work
AB
TRC
4/1/2017
1
Normal boiling temperature, K
Ebulliometric method (Recirculating still)
Liquid
Direct value, X
1
Data file compiler
Propagation of evaluated standard uncertainties
95
Liquid
Gas
1
370.3
4
1
0.2
3
3
1
Principal objective of the work
AB
TRC
4/1/2017
1
Mass density, kg/m3
Vibrating tube method
Liquid
Direct value, X
1
Data file compiler
Propagation of evaluated standard uncertainties
95
Liquid
1
Temperature, K
Liquid
2
Pressure, kPa
Liquid
1
298.2
4
2
101.325
6
1
780.85
5
1
1.58
4
3
1
Principal objective of the work
AB
TRC
4/1/2017
1
Normal boiling temperature, K
Ebulliometric method (Recirculating still)
Liquid
Direct value, X
1
Data file compiler
Propagation of evaluated standard uncertainties
95
Liquid
Gas
1
355.5
4
1
0.2
5
4
1
Principal objective of the work
AB
TRC
4/1/2017
1
Mass density, kg/m3
Vibrating tube method
Liquid
Direct value, X
1
Data file compiler
Propagation of evaluated standard uncertainties
95
Liquid
1
Temperature, K
Liquid
2
Pressure, kPa
Liquid
1
298.2
4
2
101.325
6
1
997.1
5
1
2.01
6
4
1
Principal objective of the work
AB
TRC
4/1/2017
1
Normal boiling temperature, K
Ebulliometric method (Recirculating still)
Liquid
Direct value, X
1
Data file compiler
Propagation of evaluated standard uncertainties
95
Liquid
Gas
1
373.2
4
1
0.2
7
2
1
4
1
Principal objective of the work
AB
TRC
4/1/2017
1
Boiling temperature at pressure P, K
Ebulliometric method (Recirculating still)
Liquid
Direct value, X
1
Data file compiler
Propagation of evaluated standard uncertainties
95
Liquid
Gas
1
Pressure, kPa
Liquid
101.3
4
1
Mole fraction
2
Liquid
1
0
4
1
373.2
4
1
0.2
1
0.011
2
1
368.3
4
1
0.2
1
0.029
2
1
365.1
4
1
0.2
1
0.04
2
1
363.9
4
1
0.2
1
0.034
2
1
364.3
4
1
0.2
1
0.057
2
1
362.5
4
1
0.2
1
0.087
2
1
361.6
4
1
0.2
1
0.225
3
1
361.1
4
1
0.2
1
0.242
3
1
361
4
1
0.2
1
0.261
3
1
361
4
1
0.2
1
0.312
3
1
361
4
1
0.2
1
0.313
3
1
361
4
1
0.2
1
0.354
3
1
360.9
4
1
0.2
1
0.473
3
1
360.9
4
1
0.2
1
0.607
3
1
361.3
4
1
0.2
1
0.727
3
1
362.3
4
1
0.2
1
0.791
3
1
363.2
4
1
0.2
1
1
4
1
370.3
4
1
0.2
8
2
1
4
1
Principal objective of the work
AB
TRC
4/1/2017
1
Mole fraction
Chromatography
2
Gas
Direct value, X
1
Data file compiler
Propagation of evaluated standard uncertainties
95
Gas
Liquid
1
Pressure, kPa
Liquid
101.3
4
1
Mole fraction
2
Liquid
1
0
4
1
0
4
1
0.011
2
1
0.176
3
1
0.01
1
0.029
2
1
0.29
3
1
0.01
1
0.04
2
1
0.315
3
1
0.01
1
0.034
2
1
0.303
3
1
0.01
1
0.057
2
1
0.358
3
1
0.01
1
0.087
2
1
0.385
3
1
0.011
1
0.225
3
1
0.401
3
1
0.011
1
0.242
3
1
0.403
3
1
0.011
1
0.261
3
1
0.402
3
1
0.011
1
0.312
3
1
0.411
3
1
0.011
1
0.313
3
1
0.412
3
1
0.011
1
0.354
3
1
0.415
3
1
0.011
1
0.473
3
1
0.438
3
1
0.011
1
0.607
3
1
0.483
3
1
0.011
1
0.727
3
1
0.553
3
1
0.011
1
0.791
3
1
0.607
3
1
0.011
1
1
4
1
1
4
9
3
1
4
1
Principal objective of the work
AB
TRC
4/1/2017
1
Boiling temperature at pressure P, K
Ebulliometric method (Recirculating still)
Liquid
Direct value, X
1
Data file compiler
Propagation of evaluated standard uncertainties
95
Liquid
Gas
1
Pressure, kPa
Liquid
101.3
4
1
Mole fraction
3
Liquid
1
0
4
1
373.2
4
1
0.2
1
0.004
1
1
369.7
4
1
0.2
1
0.006
1
1
369.2
4
1
0.2
1
0.009
1
1
367.3
4
1
0.2
1
0.017
2
1
364.4
4
1
0.2
1
0.027
2
1
361.7
4
1
0.2
1
0.05
2
1
358.5
4
1
0.2
1
0.234
3
1
355.1
4
1
0.2
1
0.297
3
1
355
4
1
0.2
1
0.402
3
1
354.5
4
1
0.2
1
0.477
3
1
354.2
4
1
0.2
1
0.61
3
1
353.6
4
1
0.2
1
0.685
3
1
353.5
4
1
0.2
1
0.871
3
1
354
4
1
0.2
1
1
4
1
355.5
4
1
0.2
10
3
1
4
1
Principal objective of the work
AB
TRC
4/1/2017
1
Mole fraction
Chromatography
3
Gas
Direct value, X
1
Data file compiler
Propagation of evaluated standard uncertainties
95
Gas
Liquid
1
Pressure, kPa
Liquid
101.3
4
1
Mole fraction
3
Liquid
1
0
4
1
0
4
1
0.004
1
1
0.123
3
1
0.01
1
0.006
1
1
0.129
3
1
0.01
1
0.009
1
1
0.201
3
1
0.01
1
0.017
2
1
0.282
3
1
0.01
1
0.027
2
1
0.354
3
1
0.01
1
0.05
2
1
0.455
3
1
0.011
1
0.234
3
1
0.531
3
1
0.011
1
0.297
3
1
0.541
3
1
0.011
1
0.402
3
1
0.567
3
1
0.011
1
0.477
3
1
0.584
3
1
0.011
1
0.61
3
1
0.644
3
1
0.01
1
0.685
3
1
0.685
3
1
0.01
1
0.871
3
1
0.844
3
1
0.01
1
1
4
1
1
4
11
2
1
1
1
4
1
Principal objective of the work
AB
TRC
4/1/2017
1
Mole fraction
Chromatography
4
Liquid
Direct value, X
1
Data file compiler
Propagation of evaluated standard uncertainties
95
2
Mole fraction
Chromatography
4
Gas
Direct value, X
1
Data file compiler
Propagation of evaluated standard uncertainties
95
3
Mole fraction
Chromatography
2
Gas
Direct value, X
1
Data file compiler
Propagation of evaluated standard uncertainties
95
Liquid
Gas
1
Pressure, kPa
Liquid
101.3
4
1
Temperature, K
Liquid
2
Mole fraction
2
Liquid
1
362.1
4
2
0.648
3
1
0.333
3
1
0.01
2
0.467
3
1
0.011
3
0.533
3
1
361.7
4
2
0.597
3
1
0.384
3
1
0.01
2
0.493
3
1
0.011
3
0.507
3
1
361.7
4
2
0.552
3
1
0.43
3
1
0.01
2
0.514
3
1
0.011
3
0.486
3
1
361.6
4
2
0.511
3
1
0.472
3
1
0.011
2
0.528
3
1
0.011
3
0.472
3
1
361.5
4
2
0.454
3
1
0.529
3
1
0.011
2
0.546
3
1
0.011
3
0.454
3
1
361.3
4
2
0.42
3
1
0.564
3
1
0.01
2
0.554
3
1
0.011
3
0.446
3
1
361.4
4
2
0.383
3
1
0.602
3
1
0.01
2
0.561
3
1
0.011
3
0.439
3
1
362.3
4
2
0.613
3
1
0.349
3
1
0.01
2
0.464
3
1
0.011
3
0.536
3
1
361.9
4
2
0.566
3
1
0.395
3
1
0.01
2
0.488
3
1
0.011
3
0.512
3
1
361.7
4
2
0.531
3
1
0.433
3
1
0.01
2
0.512
3
1
0.011
3
0.488
3
1
361.5
4
2
0.496
3
1
0.469
3
1
0.011
2
0.521
3
1
0.011
3
0.479
3
1
361.4
4
2
0.462
3
1
0.504
3
1
0.011
2
0.53
3
1
0.011
3
0.47
3
1
361.4
4
2
0.42
3
1
0.547
3
1
0.011
2
0.543
3
1
0.011
3
0.457
3
1
361.4
4
2
0.385
3
1
0.584
3
1
0.01
2
0.555
3
1
0.011
3
0.445
3
1
363.1
4
2
0.595
3
1
0.319
3
1
0.01
2
0.422
3
1
0.011
3
0.578
3
1
362.3
4
2
0.532
3
1
0.387
3
1
0.01
2
0.457
3
1
0.011
3
0.543
3
1
361.9
4
2
0.482
3
1
0.441
3
1
0.01
2
0.486
3
1
0.011
3
0.514
3
1
361.7
4
2
0.456
3
1
0.468
3
1
0.011
2
0.499
3
1
0.011
3
0.501
3
1
361.5
4
2
0.42
3
1
0.509
3
1
0.011
2
0.515
3
1
0.011
3
0.485
3
1
361.6
4
2
0.408
3
1
0.522
3
1
0.011
2
0.52
3
1
0.011
3
0.48
3
1
361.6
4
2
0.391
3
1
0.54
3
1
0.011
2
0.525
3
1
0.011
3
0.475
3
1
363.7
4
2
0.552
3
1
0.31
3
1
0.01
2
0.388
3
1
0.011
3
0.612
3
1
363.3
4
2
0.521
3
1
0.346
3
1
0.01
2
0.405
3
1
0.011
3
0.595
3
1
363.1
4
2
0.502
3
1
0.368
3
1
0.01
2
0.421
3
1
0.011
3
0.579
3
1
362.7
4
2
0.475
3
1
0.398
3
1
0.01
2
0.441
3
1
0.011
3
0.559
3
1
362.5
4
2
0.439
3
1
0.439
3
1
0.01
2
0.458
3
1
0.011
3
0.542
3
1
362
4
2
0.381
3
1
0.503
3
1
0.011
2
0.489
3
1
0.011
3
0.511
3
1
361.8
4
2
0.333
3
1
0.56
3
1
0.01
2
0.502
3
1
0.011
3
0.498
3
12
3
1
1
1
4
1
Principal objective of the work
AB
TRC
4/1/2017
1
Mole fraction
Chromatography
4
Liquid
Direct value, X
1
Data file compiler
Propagation of evaluated standard uncertainties
95
2
Mole fraction
Chromatography
4
Gas
Direct value, X
1
Data file compiler
Propagation of evaluated standard uncertainties
95
3
Mole fraction
Chromatography
3
Gas
Direct value, X
1
Data file compiler
Propagation of evaluated standard uncertainties
95
Liquid
Gas
1
Pressure, kPa
Liquid
101.3
4
1
Temperature, K
Liquid
2
Mole fraction
3
Liquid
1
354.1
4
2
0.851
3
1
0.125
3
1
0.01
2
0.166
3
1
0.01
3
0.834
3
1
353.9
4
2
0.805
3
1
0.172
3
1
0.01
2
0.206
3
1
0.01
3
0.794
3
1
353.6
4
2
0.749
3
1
0.229
3
1
0.01
2
0.247
3
1
0.01
3
0.753
3
1
353.5
4
2
0.72
3
1
0.259
3
1
0.01
2
0.272
3
1
0.01
3
0.728
3
1
353.5
4
2
0.691
3
1
0.289
3
1
0.01
2
0.29
3
1
0.01
3
0.71
3
1
353.4
4
2
0.65
3
1
0.33
3
1
0.01
2
0.313
3
1
0.01
3
0.687
3
1
353.5
4
2
0.626
3
1
0.355
3
1
0.01
2
0.326
3
1
0.01
3
0.674
3
1
353.6
4
2
0.561
3
1
0.421
3
1
0.01
2
0.353
3
1
0.01
3
0.647
3
1
353.6
4
2
0.56
3
1
0.422
3
1
0.01
2
0.36
3
1
0.01
3
0.64
3
1
354.3
4
2
0.86
3
1
0.091
2
1
0.01
2
0.113
3
1
0.01
3
0.887
3
1
353.9
4
2
0.799
3
1
0.154
3
1
0.01
2
0.173
3
1
0.01
3
0.827
3
1
353.8
4
2
0.772
3
1
0.181
3
1
0.01
2
0.197
3
1
0.01
3
0.803
3
1
353.5
4
2
0.695
3
1
0.263
3
1
0.01
2
0.258
3
1
0.01
3
0.742
3
1
353.5
4
2
0.637
3
1
0.323
3
1
0.01
2
0.299
3
1
0.01
3
0.701
3
1
353.6
4
2
0.592
3
1
0.368
3
1
0.01
2
0.327
3
1
0.01
3
0.673
3
1
353.7
4
2
0.522
3
1
0.442
3
1
0.01
2
0.356
3
1
0.01
3
0.644
3
1
354.4
4
2
0.809
3
1
0.088
2
1
0.01
2
0.123
3
1
0.01
3
0.877
3
1
353.9
4
2
0.756
3
1
0.145
3
1
0.01
2
0.17
3
1
0.01
3
0.83
3
1
353.6
4
2
0.692
3
1
0.214
3
1
0.01
2
0.215
3
1
0.01
3
0.785
3
1
353.6
4
2
0.688
3
1
0.219
3
1
0.01
2
0.219
3
1
0.01
3
0.781
3
1
353.5
4
2
0.596
3
1
0.318
3
1
0.01
2
0.276
3
1
0.01
3
0.724
3
1
353.6
4
2
0.586
3
1
0.329
3
1
0.01
2
0.285
3
1
0.01
3
0.715
3
1
353.4
4
2
0.528
3
1
0.391
3
1
0.01
2
0.32
3
1
0.01
3
0.68
3
1
353.4
4
2
0.512
3
1
0.41
3
1
0.01
2
0.324
3
1
0.01
3
0.676
3
1
353.4
4
2
0.455
3
1
0.471
3
1
0.011
2
0.347
3
1
0.01
3
0.653
3