Gibbs Project

CH₃OH

Models
Phase envelope/Vapor pressure
Tables

rho(T)
p^S(T)

Models
Two models were examined, the H1 model by Haughney et al., J. Phys. Chem., 91, 4934 (1987) and the L1 model by v. Leeuwen et Smit., J. Phys. Chem., 9, 1831 (1995).

H1: CH3: eps/kb(K) = 91.15, sigma(A) = 3.861, q(e) = 0.297, O: eps/kb(K) = 87.94, sigma(A) = 3.083, q(e) = 0.728, H: q(e) = 0.431

L1: CH3: eps/kb(K) = 105.2, sigma(A) = 3.74, q(e) = 0.265, O: eps/kb(K) = 86.5, sigma(A) = 3.030, q(e) = 0.7, H: q(e) = 0.435

Phase envelope/Vapor pressure calculation by virtual volume changes
Several points on the phase envelope of CH₃OH for temperatures between 400 K and 500 K were calculated and compared with experimental data and the simulation results of Haughney et al. and v. Leeuwen and Smit. Our results agree with the simulation data of both references within the statistical uncertainties, very good agreement with experimental data is found for the L1 model. The L1 model is also better fit for the vapor pressure calculation.

rho(g/cm³)

T(K)	liquid	vapor	liquid	vapor	liquid	vapor
	Gibbs		Haughney et al.		experimental
400	0.597(12)	0.019(5)	0.588(14)	0.014(3)	0.676	0.009
460	0.438(24)	0.055(18)	0.461(11)	0.067(8)	0.577	0.038
	Gibbs		v. Leeuwen et al.		experimental
400	0.699(13)	0.008(1)	0.673(12)	0.007(2)	0.676	0.009
450	0.577(13)	0.027(4)	0.601(13)	0.037(13)	0.597	0.030
490	0.488(35)	0.100(7)	0.462(13)	0.094(12)	0.495	0.087

p^S(bar)

T(K)	Gibbs	Haughney et al.	experimental
400	15(1)	14(3)	7.703
460	42(6)	46(18)	31.08
T(K)	Gibbs	v. Leeuwen and Smit	experimental
400	7(1)	7(2)	7.703
450	25(4)	37(5)	25.03
490	61(3)	50(26)	54.66

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Page created by Johannes, August 9^th, 1996

Gibbs Project

CH3OH

Contents

CH₃OH