scholarly journals Molecular self-assembly of substituted terephthalic acids at the liquid/solid interface: investigating the effect of solvent

2017 ◽  
Vol 204 ◽  
pp. 191-213 ◽  
Author(s):  
A. Della Pia ◽  
D. Luo ◽  
R. Blackwell ◽  
G. Costantini ◽  
N. Martsinovich

Self-assembly of three related molecules – terephthalic acid and its hydroxylated analogues – at liquid/solid interfaces (graphite/heptanoic acid and graphite/1-phenyloctane) has been studied using a combination of scanning tunnelling microscopy and molecular mechanics and molecular dynamics calculations. Brickwork-like patterns typical for terephthalic acid self-assembly have been observed for all three molecules. However, several differences became apparent: (i) formation or lack of adsorbed monolayers (self-assembled monolayers formed in all systems, with one notable exception of terephthalic acid at the graphite/1-phenyloctane interface where no adsorption was observed), (ii) the size of adsorbate islands (large islands at the interface with heptanoic acid and smaller ones at the interface with 1-phenyloctane), and (iii) polymorphism of the hydroxylated terephthalic acids’ monolayers, dependent on the molecular structure and/or solvent. To rationalise this behaviour, molecular mechanics and molecular dynamics calculations have been performed, to analyse the three key aspects of the energetics of self-assembly: intermolecular, substrate–adsorbate and solvent–solute interactions. These energetic characteristics of self-assembly were brought together in a Born–Haber cycle, to obtain the overall energy effects of formation of self-assembled monolayers at these liquid/solid interfaces.

1991 ◽  
Vol 87 (13) ◽  
pp. 2031 ◽  
Author(s):  
Joseph Hautman ◽  
James P. Bareman ◽  
Wen Mar ◽  
Michael L. Klein

2009 ◽  
Vol 114 (1) ◽  
pp. 497-505 ◽  
Author(s):  
Deyu Qu ◽  
Byung-Cheol Kim ◽  
Chi-Woo J. Lee ◽  
Mikio Ito ◽  
Hidenori Noguchi ◽  
...  

2009 ◽  
Author(s):  
B. Szefczyk ◽  
M. N. D. S. Cordeiro ◽  
J. A. N. F. Gomes ◽  
Joaquín Marro ◽  
Pedro L. Garrido ◽  
...  

2019 ◽  
Vol 21 (42) ◽  
pp. 23320-23328 ◽  
Author(s):  
Juganta K. Roy ◽  
Erick S. Vasquez ◽  
Henry P. Pinto ◽  
Swati Kumari ◽  
Keisha B. Walters ◽  
...  

Molecular organization dictates phases, stability and subsequent electronic structure of self-assembled monolayers. With appropriate density functionals, ab initio molecular dynamics (AIMD) simulations predicted and elucidated experimental orientations.


2014 ◽  
Vol 553 ◽  
pp. 35-40
Author(s):  
Leyla Ramin ◽  
Ahmad Jabbarzadeh

Molecular dynamics simulation was used to study the effect of pressure on self-assembled monolayers (SAM) of n-alkanethiols [(CH3(CH2) n-1, n=14, 15] on Au (111) for dry systems and in the presence of water. The stress-strain behavior and effects of compression on structural characteristics under various normal pressures have been investigated. We found the effect of compression on tilt and tilt orientation angles for dry and hydrated SAM system. Furthermore, a comparison of the results obtained for tilt and tilt orientation angles for hydrated C14 and C15 indicates a more stable structure for C15 (an odd system) under high pressures. We also found excellent elastic recovery of SAM monolayers with and without water is evidence of their exceptional potential to be used under compression in various conditions. Young’s moduli are calculated for various systems under uniaxial compression.


Sign in / Sign up

Export Citation Format

Share Document