Indian Science Technology and Engineering facilities Map
Supplier Map
Service Map


Publication Details

Indian Institute of Technology (IIT) Patna 
P. Verma, S. Erimban, N. Kumar, S. Daschakraborty, A. Nayak, and S. Kumar 
Corresponding Authors:
S. Daschakraborty, A. Nayak 
DOI #: 
Influence of Coulombic Interaction on the Interfacial Self-Assembly of Discotic Liquid Crystal Amphiphiles: A Combined Experimental and Computer Simulation Study 
J. Phys. Chem. C 
Discotic Liquid Crystal Amphiphiles, Computer Simulation  
Self-assembly of amphiphilic molecules largely depends on the structure and electronic properties of the polar head groups. An important class of amphiphiles with technological applications comprises the discotic liquid crystal (DLC) amphiphiles. Here, we report remarkable differences in the self-assembly properties of two similar discotic amphiphiles with dissimilar polar head groups, viz., imidazole-tethered with hexaalkoxytriphenylene (neutral-ImTp) and imidazolium-tethered with hexaalkoxytriphenylene (ionic-ImTp). Surface manometry reveals that the ionic-ImTp exhibits a larger limiting area, higher collapse pressure, and smaller compressional elastic modulus at the air−water interface as compared to the neutral-ImTp system. At the air−solid interface, ionic-ImTp can be transferred only up to a bilayer structure with undulated morphology, whereas the neutral-ImTp exhibits smooth morphology and higher transfer efficiency. These results are explained by density functional theory (DFT) calculations and molecular dynamics (MD) simulations, which elucidated that the Coulombic interaction is the dominant factor that controls the organization of these molecules. DFT calculations predicted a T-shaped π-stacking geometry for the ionic-ImTp and a parallel-displaced stacking geometry for the neutral-ImTp. MD simulation predicted the orientation of molecules and their strength of hydrogen bonding. Understanding the intermolecular interactions governing self-assembly is important to engineer molecular packing that controls the charge transport in DLCbased organic electronics. 
Entered by:
Venkata Dantham on 2020-08-02 
I-Mitra(आई-मित्र) Welcomes You..
It has always been the basic tenet of the Government of India, in generously funding R&D efforts at academic institutions over the years, that facilities established through such support be made available to those needing them and qualified to make use of them for their own research work

However, this was never easy or straightforward for, among other reasons, there was no ready source of information of what facility was available and where. Thanks to the Web, it is much easier today to have a national and regional “inventory of resources”, so as to match users with the resources they need, and to do all this in an efficient and transparent manner.

This can lead to a leap in R&D productivity and greatly enhance the effectiveness of public investment. This is the motivation behind I-STEM.
read less <<
Visitor Hit Counter
Hosted at Indian Institute of Science
Copyright © 2020 I-STEM. All rights reserved.
Audited by: STQC Bengaluru.