MOLECULAR SIMULATION OF LIGHT-SENSITIVE POLYMERS

Abstract

Polymers are often used as drug carriers that controls the drug release rate and targets drugs to specific infected cells/tissues. Of particular interest are stimuli-responsive polymers that respond to an external or internal stimulus (e.g., temperature, pH, light, electric field etc.), we perform our simulation over azobenzene and analyze its behaviour in different conformations We focus on mainly to calculate average I-I-bonding , Self Diffusion cofficient and radial distribution function also ..We perform molecular simulations of photo-sensitive polymers to gain a molecular understanding of photo-responsc and do comparison between cis and trans azobenzene with the different number of molecules keeping the box size same. We do simulation to see the effect of density on molecular diffusion coefficient and calculate the number of hydrogen bond per molecule. Simulation is done for 5.10.15 and 20 number ofcis and trans azobenzene respectively.