Molecular dynamics underlying the self-assembly of imidazolium triphenylene liquid crystal molecules

 

 Nishant Kumar¹, Dr. Alpana Nayak¹,Dr. Snehasis Daschakraborty² 

 

 Department of Physics¹ & Department of Chemistry², IIT Patna 

 

 

Controlled monolayer of Imidazolium Triphenylene ( a discotic liquid crystal) has been investigated experimentally at air-water and air-solid interfaces using surface manometry and atomic force microscopy techniques¹ . In the bulk, it exhibits columnar discotic mesophase², while at the interfaces, face-on and edge-on molecular arrangements can be seen. For a better understanding of inter-molecular interactions, molecular dynamics simulation has been done using OPLS-AA force field .Interfacial simulation investigates its self assembly on water surface whereas simulation in bulk tells about its molecular alignment, viscosity, and density. Interfacial simulation results has been shown in figure (2) is the percentage number of molecules making angle with z-axis for different mean molecular areas. Understanding molecular dynamics is crucial for successful device applications. Recent studies³ suggest the suitability of liquid crystals for resistive switching whereas possibilities for optoelectronic devices and bio-sensors are well known⁴.

 

 

 

 

References:

1. Alpana Nayak, K.A. Suresh, Santanu Kumar Pal, and Sandeep Kumar, J. Phys. Chem. B 111 (2007) 11157-11161.

2. Sandeep Kumar, and Santanu Kumar Pal,Tetrahedron Letters 46 (2005) 2607-2610.

3. Renjith Sasi, K. B. Jinesh and Sudha J. Devaki ,ChemistrySelect 2017, 2, 315-319 . 

4. Sergey Sergeyev , Wojciech Pisula  and Yves Henri Geerts ,Chem Soc. Rev., 2007, 36, 1902-1929  .