Designing a New Lattice Model to Simulate Low-Molecular-Weight Block Copolymers for Nanolithographic Applications*

A new lattice model is designed to be suitable for simulating low-molecular-weight block copolymer (BCP) melts currently used in experiments to achieve sub-10nm domain sizes (i.e., having an invariant degree of polymerization between 10² and 10³). It gives an isothermal compressibility comparable to real polymers such as poly(styrene) and poly(methyl methacrylate), high Monte Carlo simulation efficiency, and the fluctuation effects important for the low-molecular-weight BCPs. With its high lattice coordination number, the model can also be readily used for branched chains such as star BCPs. When the Shaffer’s method of preventing bond-crossing (J. Chem. Phys. 1994, 101, 4205) is implemented, it can further be used to study simultaneously the static and dynamic properties of low-molecular-weight BCPs needed for nanolithography.