In-silico Molecular Modeling of Low Band Gap Intrinsically Conducting Copolymers

Title:In-silico Molecular Modeling of Low Band Gap Intrinsically Conducting Copolymers

Volume: 8 Issue: 4

Author(s): Priyanka Thakral, Vimal Rarh and Ashok Kumar Bakhshi*

Affiliation:

• Department of Chemistry, PDM University, Bahadurgarh, Haryana,India

Keywords: Ant algorithm, artificial intelligence, conducting polymers, copolymerization, electronic properties, genetic algorithm, in-silico optimization, particle swarm optimization.

Abstract: Background: Over the last four decades, tremendous growth has been witnessed in the field of electrically conducting polymers. A great deal of theoretical and empirical efforts have been made to achieve multifunctional conducting polymeric structures. However, the major challenge in this field is achieving the minimum band gap value which governs various electronic and optoelectronic properties of the structure.

Objective: Artificial optimization viz., metaheuristic algorithms have been clubbed with the polymer problem to investigate the electronic properties of copolymers.

Method: Band structures of different homopolymers obtained from ab-initio Hartree-Fock crystal orbital method have been used as input to obtain the electronic properties of copolymers using genetic algorithm, ant colony optimization and particle swarm optimization.

Result: Nature-based computing methods employed for tailoring intrinsically conducting copolymers correspond to optimal electronic properties.

Conclusion: This computational cloning approach provides a cost-effective and potent passage for taking forward optimized theoretical solutions to synthetic environment.

Cite this article as:

Thakral Priyanka , Rarh Vimal and Bakhshi Kumar Ashok *, In-silico Molecular Modeling of Low Band Gap Intrinsically Conducting Copolymers, Current Physical Chemistry 2018; 8 (4) . https://dx.doi.org/10.2174/1877946809666190201125603