Abstract
Atactic poly(2-vinyl pyridine) (P2VP) is widely used in several 3D-Printing applications, in blends or, as one of the blocks, in copolymers. Moreover, several applications have been designed by exploiting the stimuli response to the pH shown by P2VP. In this paper we propose an all atom model of P2VP, based on the well-known OPLS-AA force field, which ensures wide compatibility to model complex mixtures and/or interfaces involving P2VP in composite materials. The proposed all-atom model was checked in the reproduction of structural properties and compared with experimental data. Good reproductions of mass density and X-ray scattering pattern confirm the accuracy of the proposed model.
Highlights
Poly(2-vinyl pyridine) (P2VP) is a polymer characterized by multiple 2-vinylpyridine units
We propose an all-atom model of P2VP, based on the OPLS-AA.[21]
An all-atom model of atactic P2VP has been presented in this work
Summary
Poly(2-vinyl pyridine) (P2VP) is a polymer characterized by multiple 2-vinylpyridine units. The presence of the nitrogen atom on the aromatic ring provides peculiar physico-chemical features compared to similar polymers, such as poly(styrene) (PS), in terms of morphology and polar character (of the pyridine ring) that allows, for example, to interact with other polar molecules or to act as metal ligand.[1] This peculiar characteristic has opened many fields of application for this polymer. P2VP is used to build binary polymer brushes (usually with PS), to control and tune adhesion and friction behavior of solid surfaces.[9] Metal nanoparticle arrays[10,11] are efficiently obtained from block copolymer micelle lithography, in which P2VP is employed.[12] Morphological behavior of thin films of P2VP block co-polymers were studied in the context of fabrication of nanoporous membranes, lithography and nanophotonics.[13,14,15] Experimental studies and characterization of P2VP in terms of its synthesis, reactivity, formation of complexes, P2VP-based catalysis and photothermal reactivity, are reported in literature.[1,16].
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