Molecular Modeling of Crystalline Alkylthiophene Oligomers and Polymers
作者： Margherita Moreno , Mosè Casalegno , Guido Raos , Stefano V. Meille , Riccardo Po
DOI: 10.1021/JP9106124
关键词: Electrostatics 、 Crystal structure 、 Crystallography 、 Molecular model 、 Chemical physics 、 Molecular dynamics 、 Force field (chemistry) 、 Ab initio quantum chemistry methods 、 Materials science 、 Polymer 、 Crystal
摘要: We present the results of a thorough molecular modeling study several alkylthiophene-based oligomers and polymers. In particular, we consider two polymers whose limit-ordered crystal structures have been recently reported by our group, on basis powder X-ray data analysis: poly(3-(S)-2-methylbutylthiophene) (P3MBT) form I' poly(3-butylthiophene) (P3BT). first describe development series general purpose force fields for simulation these related systems. The incorporate ab initio calculations bond torsion energies selected differ in set atomic charges used to represent electrostatic interactions. then an extensive validation fields, means mechanics (MM) energy minimizations dynamics (MD) simulations While "best" field does not outperform others each investigated systems, it provides balanced description their overall structure energetics. Finally, MM MD confirm that P3MBT P3BT are stable correspond well-defined energetic minima. room-temperature reveal certain degree side-chain disorder, even virtually defect-free polymer models.
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