Carbon Dioxide - EMP2 Model

Carbon Dioxide - EMP2 Model

Model

Group	Sigma	Epsilon / k_B	Charge
C	2.757 Å	28.129 K	+0.6512 e
O	3.033 Å	80.507 K	-0.3256 e

Coexisting Densities

Data

Temperature	Rho L (sim)	Rho L (exp)	Rho G (sim)	Rho G (exp)
(K)	(Kg m^-3)	(Kg m^-3)	(Kg m^-3)	(Kg m^-3)
228	1133 ± 10	1134.9	23.0 ± 3.1	21.8
238	1084 ± 7	1094.9	29.4 ± 2.4	31.2
248	1045 ± 11	1052.6	44.3 ± 3.0	43.7
258	997.2 ± 13	1006.1	56.8 ± 4.9	60.2
268	949.6 ± 7.9	956.5	83.7 ± 5.3	82.4
278	879.5 ± 15.3	898.5	110.9 ± 10.7	114.7
288	801.4 ± 41.7	824.4	152.5 ± 7.5	160.7

Coexistence curve

Vapor Pressure

Data

Temperature	Pressure (sim)	Pressure (exp)
(K)	(bar)	(bar)
228	9.0 ± 1.2	8.2
238	12.2 ± 0.9	11.9
248	18.5 ± 1.1	16.6
258	23.7 ± 1.5	22.6
268	32.7 ± 1.8	30.1
278	41.3 ± 1.9	39.2
288	53.4 ± 2.2	50.2

Vapor Pressure Curve

Molecular Configurations

Temperature	Liquid Phase	Vapor Phase
228	Liquid Phase	Vapor Phase
238	Liquid Phase	Vapor Phase
248	Liquid Phase	Vapor Phase
258	Liquid Phase	Vapor Phase
268	Liquid Phase	Vapor Phase
278	Liquid Phase	Vapor Phase
288	Liquid Phase	Vapor Phase

Excel Files

Temperature	File
228	excel_228
238	excel_238
248	excel_248
258	excel_258
268	excel_268
278	excel_278
288	excel_288

Data Files

Temperature = 228 K

File Type	Equil A	Equil B	Equil C	Prod A	Prod B
Input	in - eqa	in - eqb	in - eqc	in - pra	in - prb
Results	res - eqa	res - eqb	res - eqc	res - pra	res - prb
Plots	plots - eqa	plots - eqb	plots - eqc	plots - pra	plots - prb
Output Conf.	xyz - eqa	xyz - eqb	xyz - eqc	xyz - pra	xyz - prb

Temperature = 238 K

File Type	Equil A	Equil B	Prod A	Prod B
Input	in - eqa	in - eqb	in - pra	in - prb
Results	res - eqa	res - eqb	res - pra	res - prb
Plots	plots - eqa	plots - eqb	plots - pra	plots - prb
Output Conf.	xyz - eqa	xyz - eqb	xyz - pra	xyz - prb

Temperature = 248 K

File Type	Equil A	Equil B	Prod A	Prod B	Prod C
Input	in - eqa	in - eqb	in - pra	in - prb	in - prc
Results	res - eqa	res - eqb	res - pra	res - prb	res - prc
Plots	plots - eqa	plots - eqb	plots - pra	plots - prb	plots - prc
Output Conf.	xyz - eqa	xyz - eqb	xyz - pra	xyz - prb	xyz - prc

Temperature = 258 K

File Type	Equil A	Equil B	Prod A	Prod B	Prod C
Input	in - eqa	in - eqb	in - pra	in - prb	in - prc
Results	res - eqa	res - eqb	res - pra	res - prb	res - prc
Plots	plots - eqa	plots - eqb	plots - pra	plots - prb	plots - prc
Output Conf.	xyz - eqa	xyz - eqb	xyz - pra	xyz - prb	xyz - prc

Temperature = 268 K

File Type	Equil A	Equil B	Prod A	Prod B	Prod C
Input	in - eqa	in - eqb	in - pra	in - prb	in - prc
Results	res - eqa	res - eqb	res - pra	res - prb	res - prc
Plots	plots - eqa	plots - eqb	plots - pra	plots - prb	plots - prc
Output Conf.	xyz - eqa	xyz - eqb	xyz - pra	xyz - prb	xyz - prc

Temperature = 278 K

File Type	Equil A	Equil B	Equil C	Prod A	Prod B	Prod C	Prod D
Input	in - eqa	in - eqb	in - eqc	in - pra	in - prb	in - prc	in - prd
Results	res - eqa	res - eqb	res - eqc	res - pra	res - prb	res - prc	res - prd
Plots	plots - eqa	plots - eqb	plots - eqc	plots - pra	plots - prb	plots - prc	plots - prd
Output Conf.	xyz - eqa	xyz - eqb	xyz - eqc	xyz - pra	xyz - prb	xyz - prc	xyz - prd

Temperature = 288 K

File Type	Equil A	Equil B	Equil C	Prod A	Prod B	Prod C	Prod D
Input	in - eqa	in - eqb	in - eqc	in - pra	in - prb	in - prc	in - prd
Results	res - eqa	res - eqb	res - eqc	res - pra	res - prb	res - prc	res - prd
Plots	plots - eqa	plots - eqb	plots - eqc	plots - pra	plots - prb	plots - prc	plots - prd
Output Conf.	xyz - eqa	xyz - eqb	xyz - eqc	xyz - pra	xyz - prb	xyz - prc	xyz - prd

Please e-mail questions and comments to: Jeff Errington