Understanding Noncovalent Absorption and Packing of 1-Pyrene Butanoic Acid Succinimidyl Ester on Single Walled Carbon Nanotubes

摘要

Packing of 1-pyrene butanoic acid succinimidyl ester on graphene was studied using atomistic force field calculations. Based on enthalpy calculations on minimized structures, it was determined that two optimal packing configurations existed, one at the density of one PBSE per 24 graphene and the other at density of one PBSE per 40 graphene atoms. Through an examination of component terms in the binding enthalpy and comparison with pyrene packing on graphene, it was determined that electrostatic interactions attributed to the butanoic acid succinimidyl ester part of PBSE played an important role in determining packing configurations. The Helmholtz free energy was calculated by running velocity auto-correlation analysis on data from NVT molecular dynamics at 300K. It was determined that the 4x3 packing configuration was favored over the 4x5 packing configuration.