Molecular Dynamic Simulation Constructed Interaction Parameter Investigation between Poly(1, 6-heptadiyne) and NiFe2O4 in Nanocomposite. (2020)

• Record Type: Journal Article
• Authors: Magisetty, RaviPrakash; Shukla, Anuj; Kandasubramanian, Balasubramanian
• Is Part Of: Materials today. Volume 24:Part 3(2020)
• Page Start: 1720
• Page End: 1728
• Publication Date: 2020
• Subjects: 1, 6-heptadiynes -- NiFe2O4 -- Interactions; Materials science -- Congresses -- Periodicals; 620.1
• DOI: 10.1016/j.matpr.2020.03.595
• Languages: English
• ISSNs: 2214-7853

Abstract

Abstract: Molecular dynamics simulations using COMPASS force field were performed for nickel ferrite and 1, 6-heptadiynes molecule. It is found that the interaction in-between 1, 6-heptadiynes molecule and nickel ferrite was effectively coordinated with conducting 1, 6-heptadiynes. Thus suggesting enriched composite functionalities attributed by interfacial intrinsic interaction mechanisms i.e., atomistic-force-field computation interactions includes bonded as well as non-bonded interactions and atomic charges. Particle and polymer interfacial interaction energies were predicted here by computational modelling which was about E n a n o p a r t i c l e = 5.06 × 1015 Kcal/mole to E p o l y m e r = 2923.39 Kcal/mole. These relative energies suggest that the rendered prediction of electrical and electronic properties such as dielectric constant and conductivity.