Mixtures of Associating and Non-Associating Chains on Activated Surfaces: A Monte Carlo Approach

L. F. Vega; E. A. Muller; L. F. Rull; K. E. Gubbins

doi:10.1080/08927029508024051

Mixtures of Associating and Non-Associating Chains on Activated Surfaces: A Monte Carlo Approach

L. F. Vega, E. A. Muller, L. F. Rull, K. E. Gubbins

Chemical and Petroleum Engineering

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Abstract

The behavior of mixtures of associating and non-associating chains confined in pores with activated surfaces is studied by means of molecular simulation. The fluid molecules are modeled as a chain of four tangent Lennard-Jones spheres. Some of the chains have an additional associating square-well site placed in an end sphere. The activated surfaces of the slit pore are modeled via an integrated Lennard-Jones (10-4-3) potential with specific association sites protruding from the surface. We present Gibbs ensemble Monte Carlo simulation results for the partitioning of mixtures of chains in the bulk and confined phases for this particular model. The chain-wall association governs the adsorption behavior of the system. The preferential adsorption of associating chains is seen to strongly depend on temperature and pore width. Selectivities obtained are in the range of those seen in experiments of alkane-alkanol mixtures.

Original language	British English
Pages (from-to)	141-154
Number of pages	14
Journal	Molecular Simulation
Volume	15
Issue number	3
DOIs	https://doi.org/10.1080/08927029508024051
State	Published - Sep 1995

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@article{02eb3f75676f46809519242a97a7d462,

title = "Mixtures of Associating and Non-Associating Chains on Activated Surfaces: A Monte Carlo Approach",

abstract = "The behavior of mixtures of associating and non-associating chains confined in pores with activated surfaces is studied by means of molecular simulation. The fluid molecules are modeled as a chain of four tangent Lennard-Jones spheres. Some of the chains have an additional associating square-well site placed in an end sphere. The activated surfaces of the slit pore are modeled via an integrated Lennard-Jones (10-4-3) potential with specific association sites protruding from the surface. We present Gibbs ensemble Monte Carlo simulation results for the partitioning of mixtures of chains in the bulk and confined phases for this particular model. The chain-wall association governs the adsorption behavior of the system. The preferential adsorption of associating chains is seen to strongly depend on temperature and pore width. Selectivities obtained are in the range of those seen in experiments of alkane-alkanol mixtures.",

author = "Vega, {L. F.} and Muller, {E. A.} and Rull, {L. F.} and Gubbins, {K. E.}",

note = "Funding Information: We are grateful to the Department of Energy (grant no. DE-FG02-88ER13974) for financial support of this research. The international collaboration is supported through a NATO grant (no. CRG.931517). Additional support was given by the DGICYT (project PB91-0602) and by the Junta de Andalucia. We acknowledge the use of the supercomputer facilities at the Cornell Theory Center (IBM SP2), the Pittsburgh Supercomputing Center (Cray C90), and the Centro Informatico y Cientifico de Andalucia where some of the simulations were performed. The computations were supported by a NSF Metacenter grant (no. MCA93S011P).",

year = "1995",

month = sep,

doi = "10.1080/08927029508024051",

language = "British English",

volume = "15",

pages = "141--154",

journal = "Molecular Simulation",

issn = "0892-7022",

publisher = "Taylor and Francis Ltd.",

number = "3",

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TY - JOUR

T1 - Mixtures of Associating and Non-Associating Chains on Activated Surfaces

T2 - A Monte Carlo Approach

AU - Vega, L. F.

AU - Muller, E. A.

AU - Rull, L. F.

AU - Gubbins, K. E.

N1 - Funding Information: We are grateful to the Department of Energy (grant no. DE-FG02-88ER13974) for financial support of this research. The international collaboration is supported through a NATO grant (no. CRG.931517). Additional support was given by the DGICYT (project PB91-0602) and by the Junta de Andalucia. We acknowledge the use of the supercomputer facilities at the Cornell Theory Center (IBM SP2), the Pittsburgh Supercomputing Center (Cray C90), and the Centro Informatico y Cientifico de Andalucia where some of the simulations were performed. The computations were supported by a NSF Metacenter grant (no. MCA93S011P).

PY - 1995/9

Y1 - 1995/9

N2 - The behavior of mixtures of associating and non-associating chains confined in pores with activated surfaces is studied by means of molecular simulation. The fluid molecules are modeled as a chain of four tangent Lennard-Jones spheres. Some of the chains have an additional associating square-well site placed in an end sphere. The activated surfaces of the slit pore are modeled via an integrated Lennard-Jones (10-4-3) potential with specific association sites protruding from the surface. We present Gibbs ensemble Monte Carlo simulation results for the partitioning of mixtures of chains in the bulk and confined phases for this particular model. The chain-wall association governs the adsorption behavior of the system. The preferential adsorption of associating chains is seen to strongly depend on temperature and pore width. Selectivities obtained are in the range of those seen in experiments of alkane-alkanol mixtures.

AB - The behavior of mixtures of associating and non-associating chains confined in pores with activated surfaces is studied by means of molecular simulation. The fluid molecules are modeled as a chain of four tangent Lennard-Jones spheres. Some of the chains have an additional associating square-well site placed in an end sphere. The activated surfaces of the slit pore are modeled via an integrated Lennard-Jones (10-4-3) potential with specific association sites protruding from the surface. We present Gibbs ensemble Monte Carlo simulation results for the partitioning of mixtures of chains in the bulk and confined phases for this particular model. The chain-wall association governs the adsorption behavior of the system. The preferential adsorption of associating chains is seen to strongly depend on temperature and pore width. Selectivities obtained are in the range of those seen in experiments of alkane-alkanol mixtures.

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U2 - 10.1080/08927029508024051

DO - 10.1080/08927029508024051

M3 - Article

AN - SCOPUS:84864514768

SN - 0892-7022

VL - 15

SP - 141

EP - 154

JO - Molecular Simulation

JF - Molecular Simulation

IS - 3

ER -

Mixtures of Associating and Non-Associating Chains on Activated Surfaces: A Monte Carlo Approach

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