Subcategory: Materials Science
Quentarius Moore - Jackson State University
Co-Author(s): Jerzy Leszczynski, Jackson State University, MS
Innumerable recent adverse incidents have made it necessary to improve our capability to detect highly energetic chemicals, explosives, biomolecules, and pollutants. The use of chemical sensors (CSs) is important for applications in molecular diagnostics, healthcare, food safety, homeland security, environmental monitoring, lab-on-chips and biosecurity from diagnosing disease to detecting very low concentrations of explosives. The capability to detect traces of target analyte sensitively, selectively, and rapidly has a great impact on mankind’s health and environment. Much effort has been relegated to the development of CSs that are smaller, more sensitive and inexpensive. However, the reliable detection of certain analytes still poses a challenge and a massively research intensive problem due to the necessary requirement to sensitively and selectively detect species that are low in concentration or exhibit low vapour pressure. Contributions made by the study and use of single walled carbon nanotubes (SWCNTs) as a multifunctional material in gas storage elements, CSs, nano drug carrier, field-effect transistor in electronic devices, optical devices, quantum computers, organic photovoltaic devices, sorbent and nanocomposites have been numerous since their discovery by Iijima in 1991. However, insolubility has been a culprit of attrition to the fulfillment of SWCNTs in application, causing lack of performance in applications such as CSs in respects to sensitivity and selectivity limiting using solely SWCNT as a CS. This may be overcome through surface modification with a guest molecule to enhance sensing performance. Porphyrins (PORs) are very stable organic chromophores that absorb light in the visible range efficiently and luminesce with high efficiency and are unique candidates as components of photoelectronic materials such as CSs, electronics, photosensitized solar cells, and organic light-emitting devices. Additionally, PORs are very promising platforms for functionalizing SWCNTs since their aromatic core is capable of non-covalently binding to the walls of the SWCNTs through the π system. This investigation was conducted to deduce energy, free energy, and enthalpy of binding regarding formation of a new novel hybrid material. Density functional theory, a computational quantum mechanical modelling method, was implemented to investigate the molecular level interactions, and most stable conformation of TPPF20 orientation. The system was also investigated using a solvation model to closely simulate the effects of solvation with DMF and to accurately make predictions for possible future experimental works. This specific investigation of the orientation of the most probable conformation of TPPF20 to the sidewall of SWCNTs has never been undertaken, resulting in parameters for enhancing experimental testing and how much of a role does weak van der waals forces play in the noncovalent binding alongside π-π stacking.
Funder Acknowledgement(s): I would like to thank the XSEDE Scholars Program and XSEDE for support and computational resources that made such an ambitious project possible.
Faculty Advisor: Jerzy Leszczynski, firstname.lastname@example.org
Role: All work was done by Quentarius Moore. The creation of the idea behind the project, research proposal, calculations, and data analysis were carried out by Quentarius Moore as well.