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Development of a novel Peng–Robinson plus association equation of state for industrially important associating compounds

  • Theory and Applications of Soft Computing Methods
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Abstract

Cubic plus association (CPA) equations of state (EoSs) have found great interest in describing thermodynamic properties of associating fluids. In CPA EoSs, the association contribution proposed by Wertheim is added to cubic EoSs such as Soave–Redlich–Kwong (SRK) and Peng–Robinson (PR). In different developments of CPA EoSs, adjusting the pure component properties such as critical temperature and critical pressure in addition to the association parameters is proposed in some works in the literature. In this work, the PR EoS has been extended to water, phenol, and a number of alcohols (methanol up to dodecanol) by addition of the Wertheim association contribution. In contrast to other CPA EoSs, the experimental values of critical properties are used. The energy and co-volume parameters of PR EoS are modified by introducing a correction factor that is correlated as a function of reduced temperature. The results show that this model is capable of reproducing experimental saturated liquid density and vapor pressure data accurately.

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Abbreviations

a 0 :

Parameter in the energy term (a) (bar dm6 mol−2)

A i :

Site A in molecule i

b :

Co-volume parameter (dm3 mol−1)

B i :

Site B in molecule j

c 1 :

Parameter in the energy term (a) (dimensionless)

ΔC pi :

Heat capacity change of the component i at the melting temperature (J mol−1 K−1)

g :

Radial distribution function

ΔH fus i :

Heat of fusion of the component i at the melting temperature (J mol−1)

k ij :

Binary interaction parameter

P :

Pressure (bar)

R :

Gas constant (bar dm3 mol−1 K−1)

T :

Temperature (K)

T m, i :

Melting temperature of the component i (K)

V m :

Molar volume (dm3 mol−1)

x i :

Liquid mole fraction of component i

X :

Monomer fraction

y j :

Vapor mole fraction of component i

Z :

Compressibility factor

β :

Association volume parameter (dimensionless)

Δ :

Association strength (dm3 mol−1)

ε :

Association energy parameter (bar dm3 mol−1)

η :

Reduced density

ρ :

Molar density (mol dm−3)

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Authors and Affiliations

  1. Department of Technical Inspection, Pars Oil and Gas Company, Tehran, 14147-13111, Iran

    Leila Eslami

  2. Department of Chemical and Petroleum Engineering, Sharif University of Technology, Tehran, 11365-11155, Iran

    Behnam Khadem-Hamedani

Authors
  1. Leila Eslami
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  2. Behnam Khadem-Hamedani
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Correspondence to Leila Eslami.

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Eslami, L., Khadem-Hamedani, B. Development of a novel Peng–Robinson plus association equation of state for industrially important associating compounds. Neural Comput & Applic 31, 2107–2115 (2019). https://doi.org/10.1007/s00521-015-2126-2

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  • DOI: https://doi.org/10.1007/s00521-015-2126-2

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