UNIFACtor.jl

UNIFACtor.jl is a package for Julia that allows the easy calculation of activity coefficients of an arbitrary number of different components in a liquid mixture.

The current iteration of the package includes the original UNIFAC method and the Dortmund Modified method to find the activity coefficients. Any and all of the UNIFAC coefficients used in the model were taken from the official list published by the UNIFAC Consortium:

http://unifac.ddbst.de/published-parameters-unifac.html
http://unifac.ddbst.de/PublishedParametersUNIFACDO.html

the first 50 groups UNIFAC groups are included in the package’s UNIFAC model along with 108 different sub groups. All 63 groups are included in the modified UNIFAC model, along with the requisite 125 sub groups

Usage

Currently, there are 2 functions avaliable for use:

UNIFAC(M_lst,T_k,x_arr)
UNIFACmod(M_lst,T_k,x_arr)

T_k is a temperature value in kelvin. The x_arr is a 1xn array of molar faction values (where n is the number of components). M_lst is a vector of defined components describing the composition and physical properties of each of the component molecules.

In the case of defining the composition for UNIFAC type functions; the UNIFAC_comp or UNIFACmod_comp keyword arguments can be used in the def_component function. These arguments can parse 2xm matrices where m is the number of subgroups. The first of the 2 elements in each matrix line defines the index of the subgroup, the second indicated that subgroup's quantity within the component.

Examples of how to use the UNIFAC and UNIFACmod functions are given below:

In this example, we are finding the activity coefficients of benzene, ethanol and acetone. The mol% compositions are 0,5, 0.25 and 0.25 respectively.

x_arr=[0.5, 0.25, 0.25]
T_k=298.15

#use function def_component to define a component.
M_1 = def_component(UNIFAC_comp=[10 6], UNIFACmod_comp=[10 6]) #benzene
M_2 = def_component(UNIFAC_comp=[1 1; 2 1; 15 1], UNIFACmod_comp=[1 1; 2 1; 15 1]) #ethanol
M_3 = def_component(UNIFAC_comp=[1 1; 19 1], UNIFACmod_comp=[1 1; 21 1])
#acetone. A different index is used for the ketone group for UNIFAC_mod in this
#case

#make a 1xn vector of the components
M_lst = [M_1,M_2,M_3]

#Use either the UNIFACmod or UNIFAC functions. This will return a vector of acitivity coefficients. 
act_coeff_UNIFAC = UNIFAC(M_lst, T_k ,x_arr)
act_coeff_UNIFACmod = UNIFACmod(M_lst ,T_k ,x_arr)

Data Tables

The order in which the functional groups are listed for the input matrices is different to the order listed of the official list of parameters. The order in which they are arranged in both the UNIFAC and modified UNIFAC is based solely on their interaction groups. The List of Usable subgroups and groups is listed below. For creating the input molecule composition matrices, use the UNIFACtor Index column.

Basic UNIFAC function:

UNIFACtor Index	Original Index	Sub Group	Group
1	1	CH3	[1]CH2
2	2	CH2	[1]CH2
3	3	CH	[1]CH2
4	4	C	[1]CH2
5	5	CH2=CH	[2]C=C
6	6	CH=CH	[2]C=C
7	7	CH2=C	[2]C=C
8	8	CH=C	[2]C=C
9	70	C=C	[2]C=C
10	9	ACH	[3]ACH
11	10	AC	[3]ACH
12	11	ACCH3	[4]ACCH2
13	12	ACCH2	[4]ACCH2
14	13	ACCH	[4]ACCH2
15	14	OH	[5]OH
16	15	CH3OH	[6]CH3OH
17	16	H2O	[7]H2O
18	17	ACOH	[8]ACOH
19	18	CH3CO	[9]CH2CO
20	19	CH2CO	[9]CH2CO
21	20	CHO	[10]CHO
22	21	CH3COO	[11]CCOO
23	22	CH2COO	[11]CCOO
24	23	HCOO	[12]HCOO
25	24	CH3O	[13]CH2O
26	25	CH2O	[13]CH2O
27	26	CHO	[13]CH2O
28	27	THF	[13]CH2O
29	28	CH3NH2	[14]CNH2
30	29	CH2NH2	[14]CNH2
31	30	CHNH2	[14]CNH2
32	31	CH3NH	[15]CNH
33	32	CH2NH	[15]CNH
34	33	CHNH	[15]CNH
35	34	CH3N	[16](C)3N
36	35	CH2N	[16](C)3N
37	36	ACNH2	[17]ACNH2
38	37	C5H5N	[18]PYRIDINE
39	38	C5H4N	[18]PYRIDINE
40	39	C5H3N	[18]PYRIDINE
41	40	CH3CN	[19]CCN
42	41	CH2CN	[19]CCN
43	42	COOH	[20]COOH
44	43	HCOOH	[20]COOH
45	44	CH2CL	[21]CCL
46	45	CHCL	[21]CCL
47	46	CCL	[21]CCL
48	47	CH2CL2	[22]CCL2
49	48	CHCL2	[22]CCL2
50	49	CCL2	[22]CCL2
51	50	CHCL3	[23]CCL3
52	51	CCL3	[23]CCL3
53	52	CCL4	[24]CCL4
54	53	ACCL	[25]ACCL
55	54	CH3NO2	[26]CNO2
56	55	CH2NO2	[26]CNO2
57	56	CHNO2	[26]CNO2
58	57	ACNO2	[27]ACNO2
59	58	CS2	[28]CS2
60	59	CH3SH	[29]CH3SH
61	60	CH2SH	[29]CH3SH
62	61	FURFURAL	[30]FURFURAL
63	62	DOH	[31]DOH
64	63	I	[32]I
65	64	BR	[33]BR
66	65	CH=-C	[34]C=-C
67	66	C=-C	[34]C=-C
68	67	DMSO	[35]DMSO
69	68	ACRY	[36]ACRY
70	69	CL-(C=C)	[37]CLCC
71	71	ACF	[38]ACF
72	72	DMF	[39]DMF
73	73	HCON(..	[39]DMF
74	74	CF3	[40]CF2
75	75	CF2	[40]CF2
76	76	CF	[40]CF2
77	77	COO	[41]COO
78	78	SIH3	[42]SIH2
79	79	SIH2	[42]SIH2
80	80	SIH	[42]SIH2
81	81	SI	[42]SIH2
82	82	SIH2O	[43]SIO
83	83	SIHO	[43]SIO
84	84	SIO	[43]SIO
85	85	NMP	[44]NMP
86	86	CCL3F	[45]CCLF
87	87	CCL2F	[45]CCLF
88	88	HCCL2F	[45]CCLF
89	89	HCCLF	[45]CCLF
90	90	CCLF2	[45]CCLF
91	91	HCCLF2	[45]CCLF
92	92	CCLF3	[45]CCLF
93	93	CCL2F2	[45]CCLF
94	94	AMH2	[46]CON(AM)
95	95	AMHCH3	[46]CON(AM)
96	96	AMHCH2	[46]CON(AM)
97	97	AM(CH3)2	[46]CON(AM)
98	98	AMCH3CH2	[46]CON(AM)
99	99	AM(CH2)2	[46]CON(AM)
100	100	C2H5O2	[47]OCCOH
101	101	C2H4O2	[47]OCCOH
102	102	CH3S	[48]CH2S
103	103	CH2S	[48]CH2S
104	104	CHS	[48]CH2S
105	105	MORPH	[49]MORPH
106	106	C4H4S	[50]THIOPHEN
107	107	C4H3S	[50]THIOPHEN
108	108	C4H2S	[50]THIOPHEN

Dortmund Modified UNIFAC function:

UNIFACtor Index	Original Index	Subgroup	Group
1	1	CH3	[1]CH2
2	2	CH2	[1]CH2
3	3	CH	[1]CH2
4	4	C	[1]CH2
5	5	CH2=CH	[2]C=C
6	6	CH=CH	[2]C=C
7	7	CH2=C	[2]C=C
8	8	CH=C	[2]C=C
9	70	C=C	[2]C=C
10	9	ACH	[3]ACH
11	10	AC	[3]ACH
12	11	ACCH3	[4]ACCH2
13	12	ACCH2	[4]ACCH2
14	13	ACCH	[4]ACCH2
15	14	OH (P)	[5]OH
16	81	OH (S)	[5]OH
17	82	OH (T)	[5]OH
18	15	CH3OH	[6]CH3OH
19	16	H2O	[7]H2O
20	17	ACOH	[8]ACOH
21	18	CH3CO	[9]CH2CO
22	19	CH2CO	[9]CH2CO
23	20	CHO	[10]CHO
24	21	CH3COO	[11]CCOO
25	22	CH2COO	[11]CCOO
26	23	HCOO	[12]HCOO
27	24	CH3O	[13]CH2O
28	25	CH2O	[13]CH2O
29	26	CHO	[13]CH2O
30	28	CH3NH2	[14]CH2NH2
31	29	CH2NH2	[14]CH2NH2
32	30	CHNH2	[14]CH2NH2
33	85	CNH2	[14]CH2NH2
34	31	CH3NH	[15]CH2NH
35	32	CH2NH	[15]CH2NH
36	33	CHNH	[15]CH2NH
37	34	CH3N	[16](C)3N
38	35	CH2N	[16](C)3N
39	36	ACNH2	[17]ACNH2
40	37	AC2H2N	[18]PYRIDINE
41	38	AC2HN	[18]PYRIDINE
42	39	AC2N	[18]PYRIDINE
43	40	CH3CN	[19]CH2CN
44	41	CH2CN	[19]CH2CN
45	42	COOH	[20]COOH
46	44	CH2CL	[21]CCL
47	45	CHCL	[21]CCL
48	46	CCL	[21]CCL
49	47	CH2CL2	[22]CCL2
50	48	CHCL2	[22]CCL2
51	49	CCL2	[22]CCL2
52	51	CCL3	[23]CCL3
53	52	CCL4	[24]CCL4
54	53	ACCL	[25]ACCL
55	54	CH3NO2	[26]CNO2
56	55	CH2NO2	[26]CNO2
57	56	CHNO2	[26]CNO2
58	57	ACNO2	[27]ACNO2
59	58	CS2	[28]CS2
60	59	CH3SH	[29]CH3SH
61	60	CH2SH	[29]CH3SH
62	61	FURFURAL	[30]FURFURAL
63	62	DOH	[31]DOH
64	63	I	[32]I
65	64	BR	[33]BR
66	65	CH=-C	[34]C=-C
67	66	C=-C	[34]C=-C
68	67	DMSO	[35]DMSO
69	68	ACRY	[36]ACRY
70	69	CL-(C=C)	[37]CLCC
71	71	ACF	[38]ACF
72	72	DMF	[39]DMF
73	73	HCON(..	[39]DMF
74	74	CF3	[40]CF2
75	75	CF2	[40]CF2
76	76	CF	[40]CF2
77	77	COO	[41]COO
78	78	CY-CH2	[42]CY-CH2
79	79	CY-CH	[42]CY-CH2
80	80	CY-C	[42]CY-CH2
81	27	THF	[43]CY-CH2O
82	83	CY-CH2O	[43]CY-CH2O
83	84	TRIOXAN	[43]CY-CH2O
84	43	HCOOH	[44]HCOOH
85	50	CHCL3	[45]CHCL3
86	86	NMP	[46]CY-CONC
87	87	NEP	[46]CY-CONC
88	88	NIPP	[46]CY-CONC
89	89	NTBP	[46]CY-CONC
90	91	CONH2	[47]CONR
91	92	CONHCH3	[47]CONR
92	100	CONHCH2	[47]CONR
93	101	AM(CH3)2	[48]CONR2
94	102	AMCH3CH2	[48]CONR2
95	103	AM(CH2)2	[48]CONR2
96	93	HCONHCH3	[49]HCONR
97	94	HCONHCH2	[49]HCONR
98	104	AC2H2S	[52]ACS
99	105	AC2HS	[52]ACS
100	106	AC2S	[52]ACS
101	107	H2COCH	[53]EPOXIDES
102	108	COCH	[53]EPOXIDES
103	109	HCOCH	[53]EPOXIDES
104	119	H2COCH2	[53]EPOXIDES
105	153	H2COC	[53]EPOXIDES
106	112	(CH3)2CB	[55]CARBONAT
107	113	(CH2)2CB	[55]CARBONAT
108	114	CH2CH3CB	[55]CARBONAT
109	110	(CH2)2SU	[56]SULFONE
110	111	CH2SUCH	[56]SULFONE
111	122	CH3S	[61]CH2S
112	123	CH2S	[61]CH2S
113	124	CHS	[61]CH2S
114	178	C3H2N2+	[84]IMIDAZOL
115	184	C3H3N2+	[84]IMIDAZOL
116	179	BTI-	[85]BTI
117	189	C4H8N+	[87]PYRROL
118	195	BF4-	[89]BF4
119	196	C5H5N+	[90]PYRIDIN
120	220	C5H4N+	[90]PYRIDIN
121	197	OTF-	[91]OTF
122	201	-S-S-	[93]-S-S-
123	209	SO4	[98]SO4
124	210	HSO4	[98]SO4
125	211	PF6	[99]PF6