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Fluid phase behavior of ethylene glycol plus water mixtures (at operating conditions of the first-stage esterification reactors for PET synthesis) by molecular simulations and activity coefficient (gamma-phi) method

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Title Fluid phase behavior of ethylene glycol plus water mixtures (at operating conditions of the first-stage esterification reactors for PET synthesis) by molecular simulations and activity coefficient (gamma-phi) method
 
Creator DESOUZA, A
DHARMALA, KM
GONDU, S
GUPTA, SK
ADHIKARI, J
 
Subject Ethylene glycol plus water binary mixtures
Gibbs ensemble Monte Carlo
PET manufacture from terephthalic acid and ethylene glycol
Vapor-liquid equilibria
UNITED-ATOM DESCRIPTION
EXPLICIT-HYDROGEN DESCRIPTION
VAPOR-LIQUID-EQUILIBRIA
TRANSFERABLE POTENTIALS
AQUEOUS-SOLUTION
FORCE-FIELD
ALKANES
ALCOHOLS
SECONDARY
ENSEMBLE
 
Description Phase-equilibria of binary mixtures for ethylene glycol (EG) + water mixtures are predicted by employing molecular simulations and the activity coefficient (gamma-phi) method. The temperature-composition (T-x-y) diagram at 99.6 kPa and the pressure-composition (P-x-y) diagram of EG + water mixtures at 395.15 K have been generated using the Gibbs ensemble Monte Carlo simulations and the activity coefficient (gamma-phi) method for comparison with that reported in literature. The phase diagram of this system at the operating conditions (405.3 kPa) in the first-stage esterification reactor used in the manufacture of poly(ethylene terephthalate), PET, (from terephthalic acid and EG) has been predicted using both the approaches. These results can be used to improve the design of separators and reactors used in PET synthesis. (C) 2014 Elsevier B.V. All rights reserved.
 
Publisher ELSEVIER SCIENCE BV
 
Date 2014-12-28T16:46:51Z
2014-12-28T16:46:51Z
2014
 
Type Article
 
Identifier JOURNAL OF MOLECULAR LIQUIDS, 199565-571
0167-7322
1873-3166
http://dx.doi.org/10.1016/j.molliq.2014.09.050
http://dspace.library.iitb.ac.in/jspui/handle/100/16921
 
Language English