Molecular Dynamics Simulations of Nanomolding Process

The process of nanomolding hydrophobic monomers and polymers is studied by molecular dynamics simulations. A thin film with a monomer density of 0.524 $\sigma ^{-3}$ consisting of monomers or polymer chains with different degrees of polymerization is prepared by NVT-ensemble simulations. The mold is created by pressing the substrate with attached spherical nanoparticles, representing a master, into thin film. To fix the mold structure the film is crosslinked at different crosslinking densities. The nanoparticle pattern is recovered by molding a similar thin film into the crosslinked mold. The quality of the molding process is evaluated by calculating the eigenvalues of the radius of gyration tensor of the molded nanoparticles as a function of the crosslinking density, degree of polymerization and Lennard-Jones interaction parameters.