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Topology file of the host molecule CB7 in .top format.

Free top hat, made in blender. Source: Objaverse 1.0 / Sketchfab

We investigate the effects of entanglement on polymer crystallization using atomistic molecular dynamics simulations of linear and cyclic polyethylene (PE). While linear chains entangle with their neighbors, unlinked rings adopt compact conformations and do not exhibit conventional entanglements. By isotropically compressing linear chains, we also systematically reduce the entanglement density in PE melts without enhancing any local order that may promote crystallization. After demonstrating tha

We apply molecular dynamics simulations to quantify the effects of free surfaces and interfacial regions on crystallization in freestanding and bilayer polymer films. We show that enhanced crystal nucleation in polymer thin films is quantitatively correlated to faster local segmental dynamics induced by free surfaces. When a second layer is deposited onto a semicrystalline film, we observe rapid primary nucleation near the free surface, secondary nucleation near the semicrystalline interface, an

My how time flies. As of April 11th, 2024, I've been blogging for five years. To celebrate, I thought I'd engage in some obligatory navel gazing. Why blog? I started this blog on a whim. In the spring of 2019, I was one year post PhD and busy publishing pieces of my dissertation. It was about as much fun as licking sandpaper. The problem, I now realize, is that I hate academic writing.