-
Notifications
You must be signed in to change notification settings - Fork 3
Expand file tree
/
Copy pathbib.bib
More file actions
1186 lines (1067 loc) · 35.9 KB
/
Copy pathbib.bib
File metadata and controls
1186 lines (1067 loc) · 35.9 KB
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
312
313
314
315
316
317
318
319
320
321
322
323
324
325
326
327
328
329
330
331
332
333
334
335
336
337
338
339
340
341
342
343
344
345
346
347
348
349
350
351
352
353
354
355
356
357
358
359
360
361
362
363
364
365
366
367
368
369
370
371
372
373
374
375
376
377
378
379
380
381
382
383
384
385
386
387
388
389
390
391
392
393
394
395
396
397
398
399
400
401
402
403
404
405
406
407
408
409
410
411
412
413
414
415
416
417
418
419
420
421
422
423
424
425
426
427
428
429
430
431
432
433
434
435
436
437
438
439
440
441
442
443
444
445
446
447
448
449
450
451
452
453
454
455
456
457
458
459
460
461
462
463
464
465
466
467
468
469
470
471
472
473
474
475
476
477
478
479
480
481
482
483
484
485
486
487
488
489
490
491
492
493
494
495
496
497
498
499
500
501
502
503
504
505
506
507
508
509
510
511
512
513
514
515
516
517
518
519
520
521
522
523
524
525
526
527
528
529
530
531
532
533
534
535
536
537
538
539
540
541
542
543
544
545
546
547
548
549
550
551
552
553
554
555
556
557
558
559
560
561
562
563
564
565
566
567
568
569
570
571
572
573
574
575
576
577
578
579
580
581
582
583
584
585
586
587
588
589
590
591
592
593
594
595
596
597
598
599
600
601
602
603
604
605
606
607
608
609
610
611
612
613
614
615
616
617
618
619
620
621
622
623
624
625
626
627
628
629
630
631
632
633
634
635
636
637
638
639
640
641
642
643
644
645
646
647
648
649
650
651
652
653
654
655
656
657
658
659
660
661
662
663
664
665
666
667
668
669
670
671
672
673
674
675
676
677
678
679
680
681
682
683
684
685
686
687
688
689
690
691
692
693
694
695
696
697
698
699
700
701
702
703
704
705
706
707
708
709
710
711
712
713
714
715
716
717
718
719
720
721
722
723
724
725
726
727
728
729
730
731
732
733
734
735
736
737
738
739
740
741
742
743
744
745
746
747
748
749
750
751
752
753
754
755
756
757
758
759
760
761
762
763
764
765
766
767
768
769
770
771
772
773
774
775
776
777
778
779
780
781
782
783
784
785
786
787
788
789
790
791
792
793
794
795
796
797
798
799
800
801
802
803
804
805
806
807
808
809
810
811
812
813
814
815
816
817
818
819
820
821
822
823
824
825
826
827
828
829
830
831
832
833
834
835
836
837
838
839
840
841
842
843
844
845
846
847
848
849
850
851
852
853
854
855
856
857
858
859
860
861
862
863
864
865
866
867
868
869
870
871
872
873
874
875
876
877
878
879
880
881
882
883
884
885
886
887
888
889
890
891
892
893
894
895
896
897
898
899
900
901
902
903
904
905
906
907
908
909
910
911
912
913
914
915
916
917
918
919
920
921
922
923
924
925
926
927
928
929
930
931
932
933
934
935
936
937
938
939
940
941
942
943
944
945
946
947
948
949
950
951
952
953
954
955
956
957
958
959
960
961
962
963
964
965
966
967
968
969
970
971
972
973
974
975
976
977
978
979
980
981
982
983
984
985
986
987
988
989
990
991
992
993
994
995
996
997
998
999
1000
@article{Fredenslund1975,
author = {Fredenslund, Aage and Jones, Russell L. and Prausnitz, John M.},
doi = {10.1002/aic.690210607},
journal = {AIChE J.},
number = {6},
pages = {1086--1099},
volume = {21},
year = {1975},
title = {{Group-contribution estimation of activity coefficients in nonideal liquid mixtures}}
}
@article{Soares2023,
author = {Soares, Rafael {de P}. and Staudt, Paula B.},
journal = {Fluid Phase Equilib.},
number = {April 2022},
pages = {113611},
publisher = {Elsevier B.V.},
title = {{Beyond activity coefficients with pairwise interacting surface (COSMO-type) models}},
volume = {564},
year = {2023},
doi = {10.1016/j.fluid.2022.113611}
}
@article{antoine1888nouvelle,
title={Nouvelle relation entre les tensions et les temperatures},
author={Antoine, M Ch},
journal={C. r. held Seanc. Acad. Sci. Paris},
volume={107},
pages={681--684},
year={1888}
}
@article{Hu1983,
author = {Hu, Y. and Azevedo, E.G. and Prausnitz, J.M.},
doi = {10.1016/0378-3812(83)80106-X},
issn = {03783812},
journal = {Fluid Phase Equilib.},
month = {jan},
number = {July},
pages = {351--360},
title = {{The molecular basis for local compositions in liquid mixture models}},
volume = {13},
year = {1983}
}
@techreport{hu1983report,
author = {Hu, Y. and Azevedo, E. and Prausnitz, J.},
title = {The Molecular Basis for Local Compositions In Liquid Mixture Models},
institution = {Lawrence Berkeley National Laboratory},
year = {1983},
type = {LBNL Report},
number = {LBL-16449},
url = {https://escholarship.org/uc/item/3x693561},
}
@book{elliott2023properties,
title={The Properties of Gases and Liquids, Sixth Edition},
author={Elliott, J.R. and Diky, V. and Knotts, T.A. and Wilding, W.V.},
isbn={9781260116342},
lccn={2022051283},
year={2023},
publisher={McGraw-Hill Education}
}
@article{Frenkel2005,
author = {Frenkel, M. and Chirico, R. D. and Diky, V. and Yan, X. and Dong, Q. and Muzny, C.},
doi = {10.1021/ci050067b},
journal = {J. Chem. Inf. Model.},
month = {jul},
number = {4},
pages = {816--838},
title = {{ThermoData Engine (TDE): Software Implementation of the Dynamic Data Evaluation Concept}},
volume = {45},
year = {2005}
}
@article{Liu2015,
author = {Liu, Maoyuan and Besford, Quinn Alexander and Mulvaney, Thomas and Gray-Weale, Angus},
journal = { J. Chem. Phys.},
number = {11},
pages = {1--15},
title = {{Order and correlation contributions to the entropy of hydrophobic solvation}},
doi = {10.1063/1.4908532},
volume = {142},
year = {2015}
}
@article{Elliott2023,
author = {Elliott, J. Richard},
doi = {10.1021/acs.jced.3c00394},
journal = {J. Chem. Eng. Data},
mendeley-groups = {HB-Entropy},
title = {{Inferences of Acidity and Basicity from the Asymmetric Master Equation Method}},
year = {2023}
}
@article{Schneider2018,
author = {Schneider, R. and Gerber, R.P. and Soares, R. de P.},
doi = {10.1016/j.fluid.2018.08.018},
issn = {03783812},
journal = {Fluid Phase Equilib.},
pages = {1--11},
publisher = {Elsevier Ltd},
title = {{Extension of the F-SAC model to ionic liquids}},
year = {2018}
}
@article{Kikic1980,
author = {Kikic, I. and Alessi, P. and Rasmussen, P. and Fredenslund, A.},
doi = {10.1002/cjce.5450580218},
journal = {The Canadian Journal of Chemical Engineering},
month = {apr},
number = {2},
pages = {253--258},
title = {{On the combinatorial part of the UNIFAC and UNIQUAC models}},
volume = {58},
year = {1980}
}
@article{Ruszczynski2016,
author = {Ruszczynski, L. and Reda, M. and Krolikowski, M. and Glinski, M. and Hofman, T.},
title = {Excess Enthalpies in Binary Systems of Isomeric C8 Aliphatic Monoethers with Acetonitrile and Their Description by the COSMO-SAC Model},
journal = {J. Chem. Eng. Data},
volume = {61},
number = {2},
pages = {996-1002},
year = {2016},
doi = {10.1021/acs.jced.5b00838},
}
@book{Koretsky2012,
title = {{Engineering and Chemical Thermodynamics}},
author = {Milo D. Koretsky},
isbn = {9781118549742},
year = {2012},
edition = {2nd},
address = {Hoboken},
publisher = {Wiley},
pages = {704}
}
@book{chao1979equations,
title={Equations of state in engineering and research},
author={Chao, Kwang Chu and Robinson Jr, Robert L},
year={1979},
publisher={ACS Publications}
}
@phdthesis{Waals1873,
title = {Over de Continuiteit van den Gas- en Vloeistoftoestand},
school = {Universidade de Leiden, Países Baixos},
author = {{van der Waals}, Johannes Diderik},
year = {1873},
}
@article{Redlich1949,
author = {Redlich, Otto and Kwong, J. N. S.},
doi = {10.1021/cr60137a013},
journal = {Chemical Reviews},
month = {feb},
number = {1},
pages = {233--244},
title = {{On the Thermodynamics of Solutions. V. An Equation of State. Fugacities of Gaseous Solutions.}},
volume = {44},
year = {1949}
}
@article{Soave1972,
author = {Soave, Giorgio},
doi = {10.1016/0009-2509(72)80096-4},
journal = {Chemical Engineering Science},
month = {jun},
number = {6},
pages = {1197--1203},
title = {{Equilibrium constants from a modified Redlich-Kwong equation of state}},
volume = {27},
year = {1972}
}
@article{Peng1976,
author = {Peng, Ding-Yu and Robinson, Donald B.},
doi = {10.1021/i160057a011},
journal = {Industrial {\&} Engineering Chemistry Fundamentals},
month = {feb},
number = {1},
pages = {59--64},
title = {{A New Two-Constant Equation of State}},
volume = {15},
year = {1976}
}
@article{Pitzer1955,
author = {Pitzer, Kenneth S. and Lippmann, David Z. and Curl, R. F. and Huggins, Charles M. and Petersen, Donald E.},
doi = {10.1021/ja01618a002},
journal = {Journal of the American Chemical Society},
month = {jul},
number = {13},
pages = {3433--3440},
title = {{The Volumetric and Thermodynamic Properties of Fluids. II. Compressibility Factor, Vapor Pressure and Entropy of Vaporization}},
volume = {77},
year = {1955}
}
@article{Mathias1983,
author = {Mathias, Paul M. and Copeman, Thomas W.},
doi = {10.1016/0378-3812(83)80084-3},
journal = {Fluid Phase Equilibria},
month = {jan},
number = {C},
pages = {91--108},
title = {{Extension of the Peng-Robinson equation of state to complex mixtures: Evaluation of the various forms of the local composition concept}},
volume = {13},
year = {1983}
}
@book{Smith2007,
title = {{Introdução à Termodinâmica da Engenharia Química}},
author = {J. M. Smith and H. C. Van Ness and M. M. Abbott},
isbn = {9788521615538},
edition = {7ª},
year = {2007},
address = {Rio de Janeiro},
publisher = {LTC},
note = {Tradução da sétima edição em inglês}
}
@article{Dalager1969vapor,
title={Vapor-liquid equilibriums of binary systems of water with methanol and ethanol at extreme dilution of the alcohols},
author={Dalager, Per},
journal={Journal of Chemical and Engineering Data},
volume={14},
number={3},
pages={298--301},
year={1969},
publisher={ACS Publications}
}
@article{Huron1979,
author = {Huron, Marie-Jos{\'{e}} and Vidal, Jean},
doi = {10.1016/0378-3812(79)80001-1},
journal = {Fluid Phase Equilibria},
month = {jan},
number = {4},
pages = {255--271},
title = {{New mixing rules in simple equations of state for representing vapour-liquid equilibria of strongly non-ideal mixtures}},
volume = {3},
year = {1979}
}
@article{Michelsen1990a,
author = {Michelsen, Michael L.},
doi = {10.1016/0378-3812(90)85042-9},
journal = {Fluid Phase Equilibria},
month = {oct},
number = {1--2},
pages = {47--58},
title = {{A method for incorporating excess Gibbs energy models in equations of state}},
volume = {60},
year = {1990a}
}
@article{Michelsen1990b,
author = {Michelsen, Michael L.},
doi = {10.1016/0378-3812(90)85053-D},
journal = {Fluid Phase Equilibria},
month = {oct},
number = {1--2},
pages = {213--219},
title = {{A modified Huron-Vidal mixing rule for cubic equations of state}},
volume = {60},
year = {1990b}
}
@article{Voutsas2004,
author = {Voutsas, Epaminondas and Magoulas, Kostis and Tassios, Dimitrios},
doi = {10.1021/ie049580p},
journal = {Industrial {\&} Engineering Chemistry Research},
month = {sep},
number = {19},
pages = {6238--6246},
title = {{Universal Mixing Rule for Cubic Equations of State Applicable to Symmetric and Asymmetric Systems: Results with the Peng-Robinson Equation of State}},
volume = {43},
year = {2004}
}
@article{Wong1992,
author = {Wong, David Shan Hill and Sandler, Stanley I.},
doi = {10.1002/aic.690380505},
journal = {AIChE Journal},
month = {may},
number = {5},
pages = {671--680},
title = {{A theoretically correct mixing rule for cubic equations of state}},
volume = {38},
year = {1992}
}
@article{Holderbaum1991,
author = {Holderbaum, T. and Gmehling, J.},
doi = {10.1016/0378-3812(91)85038-V},
journal = {Fluid Phase Equilibria},
month = {dec},
number = {2--3},
pages = {251--265},
title = {{PSRK: A Group Contribution Equation of State Based on UNIFAC}},
volume = {70},
year = {1991}
}
@article{Horstmann2005,
author = {Horstmann, Sven and Jab{\l}oniec, Anna and Krafczyk, J{\"{o}}rg and Fischer, Kai and Gmehling, J{\"{u}}rgen},
doi = {10.1016/j.fluid.2004.11.002},
journal = {Fluid Phase Equilibria},
number = {2},
pages = {157--164},
title = {{PSRK group contribution equation of state: Comprehensive revision and extension IV, including critical constants and $\alpha$-function parameters for 1000 components}},
volume = {227},
year = {2005}
}
@article{Staudt2012,
author = {Staudt, Paula B. and Soares, Rafael de P.},
doi = {10.1016/j.fluid.2012.06.029},
journal = {Fluid Phase Equilibria},
month = {nov},
pages = {76--88},
title = {{A self-consistent Gibbs excess mixing rule for cubic equations of state}},
volume = {334},
year = {2012}
}
@article{Yadav2022,
author = {Yadav, Ajeet Kumar and Bandyopadhyay, Pradipta and Coutsias, Evangelos A. and Dill, Ken A.},
doi = {10.1021/acs.jpcb.2c02695},
journal = {J. Phys. Chem. B},
mendeley-groups = {HB-Entropy},
number = {32},
pages = {6052--6062},
pmid = {35926838},
title = {{Crustwater: Modeling Hydrophobic Solvation}},
volume = {126},
year = {2022}
}
@article{Barker1952,
author = {Barker, J. A.},
doi = {10.1063/1.1700209},
journal = { J. Chem. Phys.},
mendeley-groups = {HB-Entropy},
number = {10},
pages = {1526--1532},
title = {{Cooperative orientation effects in solutions}},
volume = {20},
year = {1952}
}
@article{Veytsman1993,
author = {Veytsman, Boris A.},
doi = {10.1021/j100130a006},
journal = {J. Phys. Chem.},
mendeley-groups = {HB-Entropy},
number = {28},
pages = {7144--7146},
title = {{Thermodynamics of hydrogen-bonded fluids: Effects of bond cooperativity}},
volume = {97},
year = {1993}
}
@article{Guevara-Vela2016,
author = {Guevara-Vela, Jos{\'{e}} Manuel and Romero-Montalvo, Eduardo and {Mora G{\'{o}}mez}, V{\'{i}}ctor Arturo and Ch{\'{a}}vez-Calvillo, Rodrigo and Garc{\'{i}}a-Revilla, Marco and Francisco, Evelio and Pend{\'{a}}s, {\'{A}}ngel Mart{\'{i}}n and Rocha-Rinza, Tom{\'{a}}s},
doi = {10.1039/c6cp00763e},
journal = {Phys. Chem. Chem. Phys.},
mendeley-groups = {HB-Entropy},
number = {29},
pages = {19557--19566},
title = {{Hydrogen bond cooperativity and anticooperativity within the water hexamer}},
volume = {18},
year = {2016}
}
@article{Klamt2016,
author = {Klamt, A.},
doi = {10.1021/acs.jpca.6b00757},
journal = {J. Phys. Chem. A},
mendeley-groups = {HB-Entropy},
number = {12},
pages = {2049--2056},
title = {{COSMO-RSC: Second-Order Quasi-Chemical Theory Recovering Local Surface Correlation Effects}},
volume = {120},
year = {2016}
}
@article{Lichtenthaler1973,
author = {Lichtenthaler, R{\"{u}}diger N. and Abrams, Denis S. and Prausnitz, John M.},
doi = {10.1139/v73-458},
journal = {Can. J. Chem.},
month = {sep},
number = {18},
pages = {3071--3080},
title = {{Combinatorial Entropy of Mixing for Molecules Differing in Size and Shape}},
volume = {51},
year = {1973}
}
@article{Egner1997,
author = {Egner, K. and Gaubc, J. and Pfennig, A.},
doi = {10.1002/bbpc.19971010208},
journal = {Ber. Bunsen-Ges./Phys. Chem. Chem. Phys.},
number = {2},
pages = {209--218},
title = {{GEQUAC, an excess gibbs energy model for simultaneous description of associating and non-associating liquid mixtures}},
volume = {101},
year = {1997}
}
@article{Putnam:2003,
author = {R Putnam and Ross Taylor and A Klamt and F Eckert and M Schiller},
issue = {15},
journal = {Industrial \& Engineering Chemistry Research},
month = {7},
pages = {3635-3641},
title = {Prediction of Infinite Dilution Activity Coefficients Using COSMO-RS},
volume = {42},
year = {2003},
}
@article{Bell2020,
issue = {4},
journal = {Journal of Chemical Theory and Computation},
pages = {2635-2646},
title = {A Benchmark Open-Source Implementation of COSMO-SAC},
volume = {16},
year = {2020},
}
@article{Krooshof2018,
author = {Krooshof, Gerard J.P. and Tuinier, Remco and de With, Gijsbertus},
journal = {Fluid Phase Equilibria},
pages = {10--23},
title = {{On the calculation of nearest neighbors in activity coefficient models}},
volume = {465},
year = {2018}
}
@article{Panayiotou2003,
author = {Panayiotou, Costas},
journal = {Ind. Eng. Chem. Res.},
month = {apr},
number = {7},
pages = {1495--1507},
title = {{Equation-of-State Models and Quantum Mechanics Calculations}},
volume = {42},
year = {2003},
doi = {10.1021/ie0207212}
}
@article{Panayiotou2015,
author = {Panayiotou, C. and Tsivintzelis, I. and Aslanidou, D. and Hatzimanikatis, V.},
journal = { J. Chem. Thermodyn.},
keywords = {Cavitation,Equation-of-state,Hydration,Quantum-chemical calculations,Sigma profiles},
pages = {294--309},
publisher = {Elsevier Ltd},
title = {{Solvation quantities from a COSMO-RS equation of state}},
volume = {90},
year = {2015},
doi = {10.1016/j.jct.2015.07.011}
}
@article{Gerlach2022,
author = {Gerlach, Thomas and M{\"{u}}ller, Simon and de Castilla, Andr{\'{e}}s Gonz{\'{a}}lez and Smirnova, Irina},
journal = {Fluid Phase Equilibria},
title = {{An open source COSMO-RS implementation and parameterization supporting the efficient implementation of multiple segment descriptors}},
volume = {560},
year = {2022}
}
@article{Hsieh2010,
author = {Hsieh, Chieh-Ming and Sandler, Stanley I. and Lin, Shiang-Tai},
journal = {Fluid Phase Equilibria},
month = {oct},
number = {1},
pages = {90--97},
title = {{Improvements of COSMO-SAC for vapor–liquid and liquid–liquid equilibrium predictions}},
volume = {297},
year = {2010}
}
@article{Hsieh2014,
author = {Hsieh, Chieh Ming and Lin, Shiang Tai and Vrabec, Jadran},
journal = {Fluid Phase Equilibria},
pages = {109--116},
publisher = {Elsevier B.V.},
title = {{Considering the dispersive interactions in the COSMO-SAC model for more accurate predictions of fluid phase behavior}},
volume = {367},
year = {2014}
}
@article{MullinsE._ie060370h,
author = {Mullins, Eric and Oldland, Richard and Liu, Y A and Wang, Shu and Sandler, Stanley I and Chen, Chau-Chyun and Zwolak, Michael and Seavey, Kevin C},
journal = {Industrial \& Engineering Chemistry Research},
month = {jun},
number = {12},
pages = {4389--4415},
title = {{Sigma-Profile Database for Using COSMO-Based Thermodynamic Methods}},
volume = {45},
year = {2006}
}
@article{Rushbrooke1940,
author = {Rushbrooke, G. S.},
journal = {Transactions of the Faraday Society},
pages = {1055},
title = {{On the statistical mechanics of assemblies whose energy-levels depend on the temperature}},
volume = {36},
year = {1940}
}
@article{Klamt:2000,
author = {Klamt, A and Eckert, F},
journal = {Fluid Phase Equilib.},
number = {1},
pages = {43--72},
title = {{COSMO-RS: a novel and efficient method for the a priori prediction of thermophysical data of liquids}},
volume = {172},
year = {2000}
}
@article{Klamt2002,
author = {Klamt, Andreas and Krooshof, Gerard J. P. and Taylor, Ross},
journal = {AIChE J.},
month = {oct},
number = {10},
pages = {2332--2349},
title = {{COSMOSPACE: Alternative to conventional activity-coefficient models}},
volume = {48},
year = {2002},
doi = {10.1002/aic.690481023}
}
@article{Isele-Holder2012,
author = {Isele-Holder, Rolf E. and Rabideau, Brooks D. and Ismail, Ahmed E.},
journal = {Journal of Physical Chemistry A},
number = {18},
pages = {4657--4666},
title = {{Definition and computation of intermolecular contact in liquids using additively weighted voronoi tessellation}},
volume = {116},
year = {2012}
}
@article{Gerlach2018,
author = {Gerlach, Thomas and M{\"{u}}ller, Simon and Smirnova, Irina},
journal = {AIChE Journal},
number = {1},
pages = {272--285},
title = {{Development of a COSMO-RS based model for the calculation of phase equilibria in electrolyte systems}},
volume = {64},
year = {2018}
}
@book{Sandler2010,
author = {Sandler, Stanley I.},
pages = {360},
publisher = {John Wiley \& Sons},
title = {{An Introduction to Applied Statistical Thermodynamics}},
year = {2010}
}
@article{Lin2009,
author = {Lin, Shiang-Tai and Hsieh, Min-Kang and Hsieh, Chieh-Ming and Hsu, Chan-Chia},
journal = {The Journal of Chemical Thermodynamics},
month = {oct},
number = {10},
pages = {1145--1153},
volume = {41},
year = {2009}
}
@article{kudryavtseva1963liquid,
title={Liquid-vapor equilibriums in the systems acetone-hexane and hexane-ethyl alcohol at 35, 45, and 55 and 760mmHg},
author={Kudryavtseva, LS and Susarev, MP},
journal={Zh. Prikl. Khim},
volume={36},
pages={1471--1477},
year={1963}
}
@book{pysac22,
author = {Rafael de Pelegrini Soares},
title = {\uppercase{lvpp/p}y\uppercase{sac}: Py\uppercase{SAC} 22.08 (\uppercase{V}ersion 22.08)},
month = aug,
year = 2022,
publisher = {Zenodo},
doi = {10.5281/zenodo.6962631},
}
@article{SINGH1990291,
title = {Thermochemical investigations of associated solutions. 10. Excess enthalpies and excess volumes of ternary acetone + bromoform + n-hexane mixtures},
journal = {Thermochimica Acta},
volume = {162},
number = {2},
pages = {291-309},
year = {1990},
author = {Prem P. Singh and Renu Malik and S. Maken and William E. Acree and Sheryl A. Tucker},
}
@article{Diedenhofen:2010,
author = {Diedenhofen, Michael and Klamt, Andreas},
journal = {Fluid Phase Equilibria},
keywords = {Quantum chemistry},
month = {jul},
number = {1-2},
pages = {31--38},
title = {{COSMO-RS as a tool for property prediction of IL mixtures—A review}},
volume = {294},
year = {2010}
}
@article{Wu1998,
author = {Wu, Dee Wen and Cui, Yuping and Donohue, Marc D.},
journal = {Industrial and Engineering Chemistry Research},
number = {8},
pages = {2936--2946},
title = {{Local composition models for lattice mixtures}},
volume = {37},
year = {1998}
}
@article{Donohue1975,
author = {Donohue, Marc D. and Prausnitz, John M},
doi = {10.1139/v75-224},
journal = {Canadian Journal of Chemistry},
month = {jun},
number = {11},
pages = {1586--1592},
title = {{Combinatorial Entropy of Mixing Molecules that Differ in Size and Shape. A Simple Approximation for Binary and Multicomponent Mixtures}},
volume = {53},
year = {1975}
}
@article{Klamt2007,
author = {Klamt, Andreas and Eckert, Frank},
journal = {Fluid Phase Equilibria},
keywords = {COSMO-RS,Molecular simulation,Phase diagrams,State conditions transferability},
month = {nov},
number = {2},
pages = {183--189},
title = {{Prediction, fine tuning, and temperature extrapolation of a vapor liquid equilibrium using COSMOtherm}},
volume = {260},
year = {2007}
}
@article{Asprion2004,
author = {Asprion, N},
journal = {Industrial \& Engineering Chemistry Research},
month = {dec},
number = {26},
pages = {8163--8167},
title = {{True and Apparent Components in Reactive Systems}},
volume = {43},
year = {2004}
}
@book{klamt2005cosmo,
title={COSMO-RS: From Quantum Chemistry to Fluid Phase Thermodynamics and Drug Design},
author={Klamt, A.},
isbn={9780444519948},
year={2005},
publisher={Elsevier Science}
}
@article{Possani2019,
author = {Possani, Luiz F K and Soares, Rafael de P.},
doi = {10.1590/0104-6632.20190361s20170574},
journal = {Brazilian Journal of Chemical Engineering},
month = {mar},
number = {1},
pages = {587--598},
title = {{NUMERICAL AND COMPUTATIONAL ASPECTS OF COSMO-BASED ACTIVITY COEFFICIENT MODELS}},
volume = {36},
year = {2019}
}
@article{Panayiotou1980,
author = {Panayiotou, C and Vera, J.H.},
journal = {Fluid Phase Equilib.},
month = {jan},
number = {1-2},
pages = {55--80},
title = {{The quasi-chemical approach for non-randomness in liquid mixtures. Expressions for local surfaces and local compositions with an application to polymer solutions}},
volume = {5},
year = {1980},
doi = {10.1016/0378-3812(80)80043-4}
}
@article{Larsen1986,
author = {Larsen, B. L. and Rasmussen, P.},
journal = {Fluid Phase Equilib.},
number = {1},
pages = {1--11},
title = {{A comparison between the quasichemical model and two-fluid local-composition models}},
volume = {28},
year = {1986},
doi = {10.1016/0378-3812(86)85065-8}
}
@article{Klamt2002-comments,
author = {Klamt, Andreas},
journal = {Industrial and Engineering Chemistry Research},
number = {9},
pages = {2330--2334},
title = {{Comments on "A priori phase equilibrium prediction from a segment contribution solvation model" (Multiple letters)}},
volume = {41},
year = {2002}
}
@software{lvpp-sigma2017,
author = {Rafael de Pelegrini Soares and
Guilherme Braganholo Flôres and
Vanessa B. Xavier and
Eduarda Nunes Pelisser and
Fabrício Ferrarini and
Paula Bettio Staudt},
title = {lvpp/sigma: LVPP sigma-profile database (18.07)},
month = jun,
year = 2017,
publisher = {Zenodo},
version = {18.07-doi},
doi = {10.5281/zenodo.3613786},
}
@article{Lin2002-reply,
author = {Shiang-tai Lin and Stanley I Sandler},
issue = {9},
journal = {Industrial \& Engineering Chemistry Research},
month = {5},
pages = {2332-2334},
title = {Reply to Comments on “A Priori Phase Equilibrium Prediction from a Segment Contribution Solvation Model”},
volume = {41},
year = {2002},
}
@article{Fredenslund1975a,
author = {Fredenslund, Aage and Jones, Russell L. and Prausnitz, John M.},
doi = {10.1002/aic.690210607},
journal = {AIChE J.},
month = {nov},
number = {6},
pages = {1086--1099},
title = {{Group-contribution estimation of activity coefficients in nonideal liquid mixtures}},
volume = {21},
year = {1975}
}
@article{Soares2011,
author = {Soares, Rafael de P.},
doi = {10.1021/ie102087p},
journal = {Industrial \& Engineering Chemistry Research},
month = {mar},
number = {5},
pages = {3060--3063},
publisher = {ACS Publications},
title = {{The Combinatorial Term for COSMO-Based Activity Coefficient Models}},
volume = {50},
year = {2011}
}
@article{Soares2019,
author = {Soares, {Rafael de P.} and Balad{\~{a}}o, Luis F. and Staudt, Paula B.},
journal = {Fluid Phase Equilib.},
pages = {13--26},
title = {{A pairwise surface contact equation of state: COSMO-SAC-Phi}},
volume = {488},
year = {2019}
}
%doi = {10.1016/j.fluid.2019.01.015},
@article{Zini2021,
author = {Zini, Lucas P. and Staudt, Paula B. and Soares, Rafael de P.},
journal = {Fluid Phase Equilib.},
pages = {112942},
publisher = {Elsevier B.V.},
title = {{An improved dispersive contribution for the COSMO-SAC-Phi equation of state}},
volume = {534},
year = {2021}
}
%doi = {10.1016/j.fluid.2021.112942},
@article{Baladao2019,
author = {Balad{\~{a}}o, Luis F. and {B. Staudt}, Paula and Soares, {Rafael de P.}},
journal = {Ind. \& Eng. Chem. Res.},
number = {36},
pages = {16934--16944},
title = {{Functional-Segment Activity Coefficient Equation of State: F-SAC-Phi}},
volume = {58},
year = {2019}
}
%doi = {10.1021/acs.iecr.9b02190},
@article{Wilson1964,
author = {Wilson, Grant M.},
journal = {J. Am. Chem. Soc.},
month = {jan},
number = {2},
pages = {127--130},
title = {{Vapor-Liquid Equilibrium. XI. A New Expression for the Excess Free Energy of Mixing}},
volume = {86},
year = {1964},
doi = {10.1021/ja01056a002}
}
%doi = {10.1021/ja01056a002},
@article{Renon1968,
author = {Renon, Henri and Prausnitz, JM},
journal = {AIChE J.},
number = {1},
pages = {135--144},
title = {{Local compositions in thermodynamic excess functions for liquid mixtures}},
volume = {14},
year = {1968},
doi={10.1002/aic.690140124}
}
@article{Ferrarini2018,
author = {Ferrarini, F. and Flores, G. B. and Muniz, A. R. and Soares, R. P.},
title = {An open and extensible sigma-profile database for COSMO-based models},
journal = { AIChE J.},
volume = {64},
number = {9},
pages = {3443-3455},
year = {2018},
doi = {10.1002/aic.16194},
}
@article{Soares2025NWChemCOSMO,
author = {Rafael de P. Soares and Daniel Mejía-Rodriguez and Edoardo Aprà},
title = {Recent Improvements to the {NWChem} {COSMO} Module},
journal = {Journal of Chemical Theory and Computation},
year = {2025},
month = nov,
doi = {10.1021/acs.jctc.5c01368},
url = {https://doi.org/10.1021/acs.jctc.5c01368},
publisher = {American Chemical Society},
issn = {1549-9618}
}
@article{Apra2020,
author = {Apr{\`{a}}, E. and Bylaska, E. J. and {De Jong}, W. A. and Govind, N. and Kowalski, K. and Straatsma, T. P. and Valiev, M. and {Van Dam}, H. J.J. and Alexeev, Y. and Anchell, J. and Anisimov, V. and Aquino, F. W. and Atta-Fynn, R. and Autschbach, J. and Bauman, N. P. and Becca, J. C. and Bernholdt, D. E. and Bhaskaran-Nair, K. and Bogatko, S. and Borowski, P. and Boschen, J. and Brabec, J. and Bruner, A. and Cau{\"{e}}t, E. and Chen, Y. and Chuev, G. N. and Cramer, C. J. and Daily, J. and Deegan, M. J.O. and Dunning, T. H. and Dupuis, M. and Dyall, K. G. and Fann, G. I. and Fischer, S. A. and Fonari, A. and Fr{\"{u}}chtl, H. and Gagliardi, L. and Garza, J. and Gawande, N. and Ghosh, S. and Glaesemann, K. and G{\"{o}}tz, A. W. and Hammond, J. and Helms, V. and Hermes, E. D. and Hirao, K. and Hirata, S. and Jacquelin, M. and Jensen, L. and Johnson, B. G. and J{\'{o}}nsson, H. and Kendall, R. A. and Klemm, M. and Kobayashi, R. and Konkov, V. and Krishnamoorthy, S. and Krishnan, M. and Lin, Z. and Lins, R. D. and Littlefield, R. J. and Logsdail, A. J. and Lopata, K. and Ma, W. and Marenich, A. V. and {Martin Del Campo}, J. and Mejia-Rodriguez, D. and Moore, J. E. and Mullin, J. M. and Nakajima, T. and Nascimento, D. R. and Nichols, J. A. and Nichols, P. J. and Nieplocha, J. and Otero-De-La-Roza, A. and Palmer, B. and Panyala, A. and Pirojsirikul, T. and Peng, B. and Peverati, R. and Pittner, J. and Pollack, L. and Richard, R. M. and Sadayappan, P. and Schatz, G. C. and Shelton, W. A. and Silverstein, D. W. and Smith, D. M.A. and Soares, T. A. and Song, D. and Swart, M. and Taylor, H. L. and Thomas, G. S. and Tipparaju, V. and Truhlar, D. G. and Tsemekhman, K. and {Van Voorhis}, T. and V{\'{a}}zquez-Mayagoitia, A. and Verma, P. and Villa, O. and Vishnu, A. and Vogiatzis, K. D. and Wang, D. and Weare, J. H. and Williamson, M. J. and Windus, T. L. and Woli{\'{n}}ski, K. and Wong, A. T. and Wu, Q. and Yang, C. and Yu, Q. and Zacharias, M. and Zhang, Z. and Zhao, Y. and Harrison, R. J.},
doi = {10.1063/5.0004997},
eprint = {2004.12023},
journal = {Journal of Chemical Physics},
number = {18},
pmid = {32414274},
title = {{NWChem: Past, present, and future}},
volume = {152},
year = {2020}
}
@article{Abrams1975,
author = {Abrams, Denis S. and Prausnitz, John M},
journal = {AIChE J.},
month = {jan},
number = {1},
pages = {116--128},
title = {{Statistical thermodynamics of liquid mixtures: A new expression for the excess Gibbs energy of partly or completely miscible systems}},
volume = {21},
year = {1975},
doi = {10.1002/aic.690210115}
}
%doi = {10.1002/aic.690210115},
@article{Elcock1957,
author = {Elcock, E. W. and Landsberg, P. T.},
journal = {Proceedings of the Physical Society. Section B},
number = {2},
pages = {161--168},
title = {{Temperature dependent energy levels in statistical mechanics}},
volume = {70},
year = {1957}
}
@article{Elcock1954,
author = {Elcock, E. W.},
issn = {0031-899X},
journal = {Physical Review},
month = {may},
number = {4},
pages = {1070--1071},
title = {{Molecular Field Treatment of Magnetic Ordering Transitions}},
volume = {94},
year = {1954}
}
@article{Matous1972,
author = {Matou{\v{s}}, J. and Nov{\'{a}}k, J. P. and {\v{S}}obr, J. and Pick, J.},
doi = {10.1135/cccc19722653},
journal = {Collect. Czechoslov. Chem. Commun.},
number = {8},
pages = {2653--2663},
title = {{Phase equilibria in the system tetrahydrofuran(1)-water(2)}},
volume = {37},
year = {1972}
}
@book{guggenheim1952mixtures,
author = {Guggenheim, E A},
publisher = {Clarendon Press},
series = {The International series of monographs on physics},
title = {{Mixtures: The Theory of the Equlibrium Properties of Some Simple Classes of Mixtures Solutions and Alloys}},
year = {1952}
}
@article{KERMANPOUR2023135821,
author = {Kermanpour, Fakhri},
doi = {10.1016/j.molstruc.2023.135821},
journal = {J. of Mol. Struct.},
pages = {135821},
title = {{Comparison of excess molar enthalpies predicted by UNIFAC model and COSMO-SAC theory with experimental data for some binary mixtures}},
volume = {1289},
year = {2023}
}
@article{Jakob:2006,
author = {Jakob, Antje and Grensemann, Hans and Lohmann, J{\"{u}}rgen and Gmehling, J{\"{u}}rgen},
doi = {10.1021/ie060355c},
journal = {Ind. Eng. Chem. Res.},
number = {23},
pages = {7924--7933},
volume = {45},
year = {2006},
title = {{Further Development of Modified UNIFAC (Dortmund): Revision and Extension 5}}
}
@article{Klamt:1993,
author= {Klamt, A. and Schuurmann, G.},
doi= {10.1039/P29930000799},
journal= {J. Chem. Soc., Perkin Trans. 2},
number= {5},
pages= {799-805},
year= {1993},
title= {{COSMO}: a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient}
}
@article{Klamt:1995,
author = {Klamt, Andreas},
doi = {10.1021/j100007a062},
journal = {J. Phys. Chem.},
number = {7},
pages = {2224--2235},
volume = {99},
year = {1995},
title = {{Conductor-like Screening Model for Real Solvents: A New Approach to the Quantitative Calculation of Solvation Phenomena}}
}
@article{Klamt:1998,
author = {Klamt, Andreas and Jonas, Volker and Burger, Thorsten and Lohrenz, John C. W.},
doi = {10.1021/jp980017s},
journal = {J. Phys. Chem. A},
number = {26},
pages = {5074--5085},
volume = {102},
year = {1998},
title = {{Refinement and Parametrization of COSMO-RS}}
}
@article{Lin2002,
author = {Lin, Shiang-Tai and Sandler, Stanley I.},
doi = {10.1021/ie001047w},
journal = {Ind. \& Eng. Chem. Res.},
number = {5},
pages = {899--913},
volume = {41},
year = {2002},
title = {{A Priori Phase Equilibrium Prediction from a Segment Contribution Solvation Model}}
}
@article{Grensemann:2005,
author = {Grensemann, Hans and Gmehling, J.},
doi = {10.1021/ie049139z},
journal = {Ind. \& Eng. Chem. Res.},
number = {5},
pages = {1610--1624},
volume = {44},
year = {2005},
title = {{Performance of a Conductor-Like Screening Model for Real Solvents Model in Comparison to Classical Group Contribution Methods}}
}
@article{Soares:2013a,
author = {Soares, Rafael de P. and Gerber, Renan P},
doi = {10.1021/ie400170a},
journal = {Ind. \& Eng. Chem. Res.},