TY - JOUR
T1 - Effect of size disparity on the gas-liquid interfacial properties of Lennard-Jones monomer plus dimer mixtures
AU - Cea-Klapp, Esteban
AU - Quinteros-Lama, Héctor
AU - Polishuk, Ilya
AU - Garrido, José Matías
N1 - Publisher Copyright:
© 2018
PY - 2020/8/1
Y1 - 2020/8/1
N2 - The interfacial properties of Lennard-Jones monomer plus dimer mixtures at the gas-liquid (gl) interfaces are determined by the direct molecular dynamics (MD) and the density gradient theory (DGT), coupled with the soft-SAFT (soft-statistical associating fluid theory) equation of state. It is demonstrated that both approaches exhibit excellent mutual agreement in the entire pressure and concentration ranges. According to the presented results, the leading effect of increasing the geometrical disparity between the constituent dimer and monomer (σ22 3/σ11 3) at the gl state is sharpening of the interface increase and expansion of the biphasic coexistence region. Besides that, decreasing of the size disparity and increasing the mixture asymmetry result in a wider phase envelope in terms of densities and molar fractions. In addition, the interfacial thickness and the surface tension grow with reduction of σ22 3/σ11 3, which is a direct consequence of increasing the system asymmetry.
AB - The interfacial properties of Lennard-Jones monomer plus dimer mixtures at the gas-liquid (gl) interfaces are determined by the direct molecular dynamics (MD) and the density gradient theory (DGT), coupled with the soft-SAFT (soft-statistical associating fluid theory) equation of state. It is demonstrated that both approaches exhibit excellent mutual agreement in the entire pressure and concentration ranges. According to the presented results, the leading effect of increasing the geometrical disparity between the constituent dimer and monomer (σ22 3/σ11 3) at the gl state is sharpening of the interface increase and expansion of the biphasic coexistence region. Besides that, decreasing of the size disparity and increasing the mixture asymmetry result in a wider phase envelope in terms of densities and molar fractions. In addition, the interfacial thickness and the surface tension grow with reduction of σ22 3/σ11 3, which is a direct consequence of increasing the system asymmetry.
KW - Interfacial properties
KW - Lennard Jones
KW - Molecular dynamics
KW - Size disparity
KW - Soft-SAFT
UR - http://www.scopus.com/inward/record.url?scp=85085239945&partnerID=8YFLogxK
U2 - 10.1016/j.molliq.2020.113280
DO - 10.1016/j.molliq.2020.113280
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AN - SCOPUS:85085239945
SN - 0167-7322
VL - 311
JO - Journal of Molecular Liquids
JF - Journal of Molecular Liquids
M1 - 113280
ER -