THE STUDY OF EQUILIBRIUM PROCESS FOR LARGE SCALE POLYDIMETHYLSILOXANE NANOCONES USING MOLECULAR DYNAMICS SIMULATION

Molecular dynamics simulation was conducted on large-scale polydimethylsiloxane nanocones. The structure was pre -conditioned before it was subjected to simulations for tension and compression tests. This study aimed to perform energy minimization of the structure and equilibrated it at a temperature of 300 K and a pressure of 1 atm. The methodology of this study consisted of two parts, namely the building of nanostructure encompassing initial and boundary conditions, and the substrate equilibrium process which included energy minimization, temperature equilibrium, and pressure equilibrium. The Berendsen thermostat was used to control the temperature in the isothermal-isochoric ensemble, (NVT) and isothermal -isobaric ensemble NPT equilibrium processes. The results showed that all substrates met the minimization criteria. The value of the final potential energy, E-p, must be negative and the change of potential energy, Delta E-p, was close to zero. After the minimization process, the substrate underwent thermal and equilibrium processes at the desired temperature, T-d=300 K, and desired pressure, P-d=1atm. All simulations for equilibrium met the criteria as the final temperature and pressure of the substrate approached the desired temperature and pressure without any further significant fluctuations.