We carry out molecular dynamics (MD) simulation with a simulation box that contains 20 molecules, 10 of them being P3HT cations and the other 10 F 4 TCNQ anions. The simulation has been performed in a cubic box of 10 × 10 × 10 nm 3 containing chlorobenzene as solvent. There were 5103 chlorobenzene molecules contained in the simulation box. The NPT condition is set to be T = 298 K and P = 1 atm. After equilibration, the MD trajectory runs for 100 ns.