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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

Supported by funding from the Department of Arts, Heritage and the Gaeltacht (Ireland), University College Dublin, and the National Folklore Foundation (Fondúireacht Bhéaloideas Éireann), 2014-2016.

This data consist in the models, topology files, parameters files and trajectories of molecular dynamics simulations of the catalytic domain of human HDAC9 and small molecule inhibitor "4-(2-(1H-pyrrol-2-yl)oxazol-5-yl) aniline", also known as compound 9 from publication: "Investigation of the histone deacetylase inhibitor potential of phorbazole analogues" by IA Nystad Reierth et al., see related publication field. The goal of this study was to discriminate between

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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