Solid-liquid work of adhesion of coarse-grained models of n-hexane on graphene layers derived from the conditional reversible work method

2015 ◽  
Vol 143 (24) ◽  
pp. 243135 ◽  
Author(s):  
Vikram Reddy Ardham ◽  
Gregor Deichmann ◽  
Nico F. A. van der Vegt ◽  
Frédéric Leroy
Keyword(s):  
Work Of Adhesion ◽  
Coarse Grained ◽  
Graphene Layers ◽  
Solid Liquid ◽  
Work Method ◽  
Reversible Work

scholarly journals Monte Carlo analysis of frequency domain thermoreflectance data for quantitative measurement of interfacial thermal conductance at solid-liquid interfaces modified with self-assembled monolayers

2021 ◽  
Vol 2116 (1) ◽  
pp. 012042
Author(s):  
Kenny Yu ◽  
Ryan Enright ◽  
David McCloskey
Keyword(s):  
Monte Carlo ◽  
Thermal Conductance ◽  
Work Of Adhesion ◽  
Self Assembled Monolayers ◽  
Liquid Interfaces ◽  
Confidence Bounds ◽  
Interfacial Thermal Conductance ◽  
Assembled Monolayers ◽  
Self Assembled ◽  
Solid Liquid

Abstract A Monte Carlo method, implemented for quantifying confidence bounds on thermoreflectance (TR) measurements of interfacial thermal conductance G at solid-liquid interfaces modified with self-assembled monolayers (SAMs) is presented in this paper. Here we used 1-decanethiol (1DT) and 1H,1H,2H,2H-Perfluorodecanethiol (PFDT) SAMs to achieve two distinct work of adhesion. Using TR measurements in conjunction with Monte Carlo simulations, we determined G values to be 51 ± 7 MWm-2K-1, 58 ± 8 MWm-2K-1, and 72 ± 17 MWm-2K-1 for Au-PFDT-H2O, Au-1DT-H2O, and Au-H2O, respectively. Our results with the new confidence bounds position our experimental data on surfaces modified with SAMs comparable to literature. However, contrary to previous results shown in the literature, our data showed that a significant decrease in G can be seen for DI water on bare Au that was exposed in ambient for extended period. Our results indicate that G could be influenced by factors beyond a simple work of adhesion, an indication also seen from the work of Park et al.. To solidify this finding, further investigation is necessary to better understand G dependence on surface wettability.

Conditional reversible work method for molecular coarse graining applications

2011 ◽  
Vol 13 (22) ◽  
pp. 10468 ◽  
Author(s):  
Emiliano Brini ◽  
Valentina Marcon ◽  
Nico F. A. van der Vegt
Keyword(s):  
Coarse Graining ◽  
Work Method ◽  
Reversible Work

Interfacial characterization of functionalized graphene-epoxy composites

2019 ◽  
Vol 54 (5) ◽  
pp. 703-710 ◽  
Author(s):  
Liliana S Melro ◽  
Lars R Jensen
Keyword(s):  
Work Of Adhesion ◽  
Pristine Graphene ◽  
Functionalized Graphene ◽  
Carbonyl Groups ◽  
Graphene Layers ◽  
Work Of Separation ◽  
Dynamics Simulations ◽  
Epoxy Systems ◽  
Interface Behaviour

The interface of graphene/epoxy was studied using molecular dynamics simulations by calculating the work of separation and traction-separation responses in the normal mode. The influence of functionalization of the graphene layers on the traction-separation behaviour was also examined by grafting hydroxyl, carboxyl, and carbonyl groups. It is shown that the magnitude of the maximum traction is clearly larger for functionalized graphene/epoxy systems as compared to pristine graphene. The work of adhesion also shows a clear difference in the interface behaviour of functionalized graphene/epoxy and pristine/epoxy systems with the presence of functional groups generating higher values of work of separation.

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