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Vapor-liquid interfacial properties of rigid-linear Lennard-Jones chains
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10.1063/1.4746120
/content/aip/journal/jcp/137/8/10.1063/1.4746120
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/8/10.1063/1.4746120

Figures

Image of FIG. 1.
FIG. 1.

Simulated equilibrium density profiles across the vapour-liquid interface of rigid-linear LJ chains formed from three (m = 3), four (m = 4), and five (m = 5) monomers with a monomer-monomer LJ cutoff of r c = 3σ and inhomogeneous LRCs at several temperatures. From top to bottom (in the liquid region): (a) T = 1.10, 1.20, 1.30, 1.40, 1.50, 1.60, 1.70.1.80, and 1.85; (b) T = 1.45, 1.50, 1.60, 1.70, 1.80, 1.85, 1.90, and 1.95; (c) T = 2.05, 2.10, 2.15, 2.20, 2.23, 2.25, 2.27, and 2.30.

Image of FIG. 2.
FIG. 2.

Vapour-liquid coexistence densities for rigid-linear LJ chains with a monomer-monomer LJ cut-off distance of r c = 3σ and inhomogeneous LRCs. The open green circles, red squares, and blue diamonds correspond to the coexistence densities obtained from the analysis of the equilibrium density profiles obtained from MC NVT simulations for chain lengths of m = 3, 4, and 5, respectively. The filled green circles and blue diamonds correspond to the coexistence densities obtained from Gibbs ensemble MC and by performing isobaric-isothermal NPT calculations at zero pressure by Galindo et al. 36 Symbols at the highest temperatures for each of the coexistence curve represent critical points estimated from Eqs. (23) and (24) and those taken from the work by Galindo et al. 36

Image of FIG. 3.
FIG. 3.

The 10−90 interfacial thickness t as a function of the temperature for rigid-linear LJ chains with a monomer-monomer cut-off distance of r c = 3σ and inhomogeneous LRCs. The meaning of the symbols is the same as in Fig. 2. The curves are included as a guide to the eyes.

Image of FIG. 4.
FIG. 4.

Surface tension as a function of the temperature for rigid-linear LJ chains with a monomer-monomer LJ cut-off distance of r c = 3σ and inhomogeneous LRCs calculated using the TA methodology. The meaning of the symbols is the same as in Fig. 2. The curves represent the fits of the simulation data to the scaling relationship of the surface tension near the critical point given by Eq. (25) with μ = 1.258.

Image of FIG. 5.
FIG. 5.

Reduced surface tension as a function of the difference between the vapour and liquid coexistence densities with respect to the critical density for rigid-linear LJ chains with a monomer-monomer LJ cut-off distance of r c = 3σ and inhomogeneous LRCs. The blue circles, blue squares, and blue diamonds correspond to the reduced surface tension is calculated according to Eq. (26).

Tables

Generic image for table
Table I.

Liquid density ρ L , vapour density ρ V , 10−90 interfacial thickness t, and surface tension γ at different temperatures for systems of rigid-linear LJ chains formed from m monomers with a monomer-monomer LJ cut-off distance r c = 3σ and inhomogeneous LRCs. All quantities are expressed in the reduced units defined in Sec. III. The errors are estimated as explained in the text.

Generic image for table
Table II.

Critical temperature and density from the analysis of the coexistence densities. All quantities are expressed in the reduced units defined in Sec. III.

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/content/aip/journal/jcp/137/8/10.1063/1.4746120
2012-08-30
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Vapor-liquid interfacial properties of rigid-linear Lennard-Jones chains
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/8/10.1063/1.4746120
10.1063/1.4746120
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