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A Monte Carlo density functional theory for the competition between inter and intramolecular association in inhomogeneous fluids
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10.1063/1.4807587
/content/aip/journal/jcp/138/20/10.1063/1.4807587
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/20/10.1063/1.4807587

Figures

Image of FIG. 1.
FIG. 1.

Diagram of model associating chain molecule.

Image of FIG. 2.
FIG. 2.

Comparison of theoretical density profiles (dashed line: middle segment, solid line: end segment) to NVT Monte Carlo simulations (circles: end segment, diamonds: middle segment) at two average packing fractions and two association energies.

Image of FIG. 3.
FIG. 3.

Fraction of end segments bonded intramolecularly for η = 0.1 (top) and η = 0.3 (bottom). Symbols give simulation results and curves are MCDFT predictions.

Image of FIG. 4.
FIG. 4.

The quantity Δ/ for a 4-mer as a function of bulk packing fraction. Curve gives theoretical predictions (Eq. (41) ) and symbols are the Monte Carlo simulation results of Ghonasgi and Chapman.

Image of FIG. 5.
FIG. 5.

Bonding fractions χ (top) and χ (bottom) for η = 0.1. Symbols give simulation results and curves are MCDFT predictions.

Image of FIG. 6.
FIG. 6.

Same as Fig. 5 with η = 0.3.

Image of FIG. 7.
FIG. 7.

Fraction of end segments bonded intramolecularly χ (top) and fraction of end segments bonded intermolecularly χ (bottom), in a bulk system at a packing fraction of η = 0.1 for chain lengths = 3–7.

Image of FIG. 8.
FIG. 8.

Ratios and for a fluid near a hard wall with a bulk packing fraction η = 0.1.

Image of FIG. 9.
FIG. 9.

The probability (, ) that if segment 1 is located at position in the pore that segment is positioned and oriented such that association can occur. The probability is scaled by the bulk probability ().

Image of FIG. 10.
FIG. 10.

Ratios for ɛ* = 12 and η = 0.1 when only intramolecular association is allowed (top) and when only intermolecular association is allowed (bottom).

Image of FIG. 11.
FIG. 11.

Contact values and for a fluid near a hard wall with a bulk packing fraction η = 0.1.

Image of FIG. 12.
FIG. 12.

Contact values (0) = χ(0)/χ for a bulk packing fraction η = 0.1.

Tables

Generic image for table
Table I.

Numerical calculations of ().

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/content/aip/journal/jcp/138/20/10.1063/1.4807587
2013-05-30
2014-04-21
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: A Monte Carlo density functional theory for the competition between inter and intramolecular association in inhomogeneous fluids
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/20/10.1063/1.4807587
10.1063/1.4807587
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