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Main topology file of the simulation box of the pore with 5 beta-CD molecules attached to the surface using a Trofymchuk linker with 20 Benzene molecules in water simulated at 298 K in .top format.

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

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