Polymer spreading on substrates with nanoscale grooves using molecular dynamics

Understanding how liquid polymer interacts with and spreads on surfaces with nanoscale texture features is crucial for designing complex nanoscale systems. We use molecular dynamics to simulate different types of polymer as they spread on substrates with a single nanoscale groove. We study how groove design affects the potential energy of a substrate and how this governs polymer spreading and orientation. Based on our simulations, we show that groove shape, polymer chemistry, and polymer molecule entanglement are the three parameters that determine polymer spreading on a nanoscale groove. We provide a molecular-level explanation of the underlying physical mechanisms, and we illustrate this fundamental understanding by designing a network of grooves to engineer user-specified polymer spreading and coverage. This work has implications for nanoscale systems and devices that involve the design of complex groove networks with an ultrathin polymer coating, including micro and nanoelectromechanical devices, nanoimprint lithography, flexible electronics, antibiofouling coatings, and hard disk drives. (paper)