2015
DOI: 10.1063/1.4936253
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Solid-liquid work of adhesion of coarse-grained models of n-hexane on graphene layers derived from the conditional reversible work method

Abstract: We address the question of how reducing the number of degrees of freedom modifies the interfacial thermodynamic properties of heterogeneous solid-liquid systems. We consider the example of n-hexane interacting with multi-layer graphene which we model both with fully atomistic and coarse-grained (CG) models. The CG models are obtained by means of the conditional reversible work (CRW) method. The interfacial thermodynamics of these models is characterized by the solid-liquid work of adhesion WSL calculated by me… Show more

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Cited by 29 publications
(32 citation statements)
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“…The surface tension of ≈9.5 mN/m from our all-atomic molecular dynamics simulations underestimates the experimental value of ≈12 mN/m by ca. 20%, in agreement with a previous study . Therefore, the OPLS-AA potential employed in this work yields a relatively satisfactory agreement with experiments .…”
Section: Liquid–vapor Surface Tension Of Perfluorohexanesupporting
confidence: 91%
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“…The surface tension of ≈9.5 mN/m from our all-atomic molecular dynamics simulations underestimates the experimental value of ≈12 mN/m by ca. 20%, in agreement with a previous study . Therefore, the OPLS-AA potential employed in this work yields a relatively satisfactory agreement with experiments .…”
Section: Liquid–vapor Surface Tension Of Perfluorohexanesupporting
confidence: 91%
“…We first validate the potential for the C 6 F 14 liquid by calculating the liquid–vapor surface tension γ lv . The surface tension is obtained from the spatial integration of the stress-tensor anisotropy through where x is the direction normal to the surface, L x is the dimension of the liquid system in the x direction, and P ⊥ ( x ) and P ∥ ( x ) are the stress tensor components normal and parallel to the liquid interface, respectively. , …”
Section: Liquid–vapor Surface Tension Of Perfluorohexanementioning
confidence: 99%
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“…The FEA-based studies are also presented by Shi et al [21] to improve the adsorption description of 2D walls with different levels of roughness, and by Ravipati et al [22] to study heterogeneous graphene surfaces. Ardham et al [23] proposed a coarse-grained model graphene surface using the conditional reversible work method. Zhao and Johnson [24] derived an effective potential that accounts for the quadrupole moment and polarisability in the graphite crystal to study adsorption of polar molecules on graphite.…”
Section: Introductionmentioning
confidence: 99%
“…However, simulation studies aiming at the estimation of the fluid/solid interfacial free energies of polymer fluids are limited. [122][123][124] Over the years there have been numerous studies of high molar mass polyethylene films, either capped or freely standing. 24,81,82,[92][93][94][95] Despite the count of simulation studies of polyethylene surfaces and polyethylene/graphite interfaces, hardly any results have been reported on their surface thermodynamic properties.…”
Section: Previous Workmentioning
confidence: 99%