Free Energy Calculation in Hydrocarbon-Functionalized Nanocrystal Superlattices

I present a calculation of the free energy of nanocrystal superlattices and compare to the resulting free energy using a potential of mean force of pair nanocrystals. The simulations, consist of hydrocarbon-functionalized nanocrystal modeled with a gold-based nanocore, passivated with grafted hydrocarbon ligands. We also discuss the intricacies of the definition of pressure in these systems. Thermodynamic integration of the pressure over volume is applied to obtain free energy.