Exploration of the vapour-liquid phase equilibria and critical points of triacontane isomers

Nikolay D. Zhuravlev; J. Ilja Siepmann

doi:10.1016/s0378-3812(97)00029-0

Exploration of the vapour-liquid phase equilibria and critical points of triacontane isomers

Nikolay D. Zhuravlev, J. Ilja Siepmann

Chemistry (Twin Cities)

Research output: Contribution to journal › Article › peer-review

33 Scopus citations

Abstract

Direct configurational-bias Monte Carlo simulations in the Gibbs ensemble have been used to determine the vapor-liquid coexistence curves and critical points of three C₃₀H₆₂ isomers: n-triacontane (T_c = 851 K, ρ_c = 0.202 g cm^-3), 11-nonylheneicosane (T_c = 835 K, ρ_c = 0.208 g cm^-3), and 2,6,10,15,19,23-hexamethyltetracosane, also called 'squalane' (T_c = 807 K, ρ_c = 0.244 g cm^-3). The calculations show that the molecular shape can have a substantial influence on the phase diagrams of isomeric alkanes and that, in particular, squalane deviates significantly from the principle of corresponding states.

Original language	English (US)
Pages (from-to)	55-61
Number of pages	7
Journal	Fluid Phase Equilibria
Volume	134
Issue number	1-2
DOIs	https://doi.org/10.1016/s0378-3812(97)00029-0
State	Published - Jun 1997

Bibliographical note

Funding Information:
Financial support from the Petroleum Research Fund, administered by the American Chemical Society (Grant No. 29960-AC9), and through a Camille and Henry Dreyfus New Faculty Award is gratefully acknowledged. Part of the computer resources were provided by the University of Minnesota-IBM Shared Research Project.

Keywords

Isomeric alkanes
Molecular simulation
Statistical mechanics
Vapor-liquid equilibria

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title = "Exploration of the vapour-liquid phase equilibria and critical points of triacontane isomers",

abstract = "Direct configurational-bias Monte Carlo simulations in the Gibbs ensemble have been used to determine the vapor-liquid coexistence curves and critical points of three C30H62 isomers: n-triacontane (Tc = 851 K, ρc = 0.202 g cm-3), 11-nonylheneicosane (Tc = 835 K, ρc = 0.208 g cm-3), and 2,6,10,15,19,23-hexamethyltetracosane, also called 'squalane' (Tc = 807 K, ρc = 0.244 g cm-3). The calculations show that the molecular shape can have a substantial influence on the phase diagrams of isomeric alkanes and that, in particular, squalane deviates significantly from the principle of corresponding states.",

keywords = "Isomeric alkanes, Molecular simulation, Statistical mechanics, Vapor-liquid equilibria",

author = "Zhuravlev, {Nikolay D.} and Siepmann, {J. Ilja}",

note = "Funding Information: Financial support from the Petroleum Research Fund, administered by the American Chemical Society (Grant No. 29960-AC9), and through a Camille and Henry Dreyfus New Faculty Award is gratefully acknowledged. Part of the computer resources were provided by the University of Minnesota-IBM Shared Research Project.",

year = "1997",

month = jun,

doi = "10.1016/s0378-3812(97)00029-0",

language = "English (US)",

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journal = "Fluid Phase Equilibria",

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AU - Zhuravlev, Nikolay D.

AU - Siepmann, J. Ilja

N1 - Funding Information: Financial support from the Petroleum Research Fund, administered by the American Chemical Society (Grant No. 29960-AC9), and through a Camille and Henry Dreyfus New Faculty Award is gratefully acknowledged. Part of the computer resources were provided by the University of Minnesota-IBM Shared Research Project.

PY - 1997/6

Y1 - 1997/6

N2 - Direct configurational-bias Monte Carlo simulations in the Gibbs ensemble have been used to determine the vapor-liquid coexistence curves and critical points of three C30H62 isomers: n-triacontane (Tc = 851 K, ρc = 0.202 g cm-3), 11-nonylheneicosane (Tc = 835 K, ρc = 0.208 g cm-3), and 2,6,10,15,19,23-hexamethyltetracosane, also called 'squalane' (Tc = 807 K, ρc = 0.244 g cm-3). The calculations show that the molecular shape can have a substantial influence on the phase diagrams of isomeric alkanes and that, in particular, squalane deviates significantly from the principle of corresponding states.

AB - Direct configurational-bias Monte Carlo simulations in the Gibbs ensemble have been used to determine the vapor-liquid coexistence curves and critical points of three C30H62 isomers: n-triacontane (Tc = 851 K, ρc = 0.202 g cm-3), 11-nonylheneicosane (Tc = 835 K, ρc = 0.208 g cm-3), and 2,6,10,15,19,23-hexamethyltetracosane, also called 'squalane' (Tc = 807 K, ρc = 0.244 g cm-3). The calculations show that the molecular shape can have a substantial influence on the phase diagrams of isomeric alkanes and that, in particular, squalane deviates significantly from the principle of corresponding states.

KW - Isomeric alkanes

KW - Molecular simulation

KW - Statistical mechanics

KW - Vapor-liquid equilibria

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U2 - 10.1016/s0378-3812(97)00029-0

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VL - 134

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EP - 61

JO - Fluid Phase Equilibria

JF - Fluid Phase Equilibria

IS - 1-2

ER -

Exploration of the vapour-liquid phase equilibria and critical points of triacontane isomers

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