Chemical Potential and Thermodynamic Properties of Self-Assembled Monolayers: A Method of External Fields in a Monte Carlo Simulation

2020 ◽  
Vol 124 (41) ◽  
pp. 22447-22458 ◽  
Author(s):  
Eugene A. Ustinov ◽  
Vitaly A. Gorbunov ◽  
Sergey S. Akimenko
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Thermodynamic Properties ◽  
Chemical Potential ◽  
Self Assembled Monolayers ◽  
External Fields ◽  
Assembled Monolayers ◽  
Self Assembled

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.

One Building Block, Two Different Nanoporous Self-Assembled Monolayers: A Combined STM and Monte Carlo Study

ACS Nano ◽  
2011 ◽  
Vol 6 (1) ◽  
pp. 897-903 ◽  
Author(s):  
Jinne Adisoejoso ◽  
Kazukuni Tahara ◽  
Shengbin Lei ◽  
Paweł Szabelski ◽  
Wojciech Rżysko ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Building Block ◽  
Monte Carlo Study ◽  
Self Assembled Monolayers ◽  
Assembled Monolayers ◽  
Self Assembled
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