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Vibrationelle spektre af en N719-Chromophore/Titania Interface fra empirisk-potentiel molekylær-dynamik simulering, solvated af en rumtemperatur ionisk væske
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Vibrationelle spektre af en N719-Chromophore/Titania Interface fra empirisk-potentiel molekylær-dynamik simulering, solvated af en rumtemperatur ionisk væske

Article DOI: 10.3791/60539-v • 08:54 min • January 25th, 2020
January 25th, 2020 •
1, 1, 1
1School of Chemical and Bioprocess Engineering, University College Dublin, Belfield

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En farvestof-sensibiliseret solcelle blev solvated af RTILs; ved hjælp af optimerede empiriske potentialer blev der anvendt en molekylær dynamiksimulering på beregningsvibrationelle egenskaber. De opnåede vibrationelle spektre blev sammenlignet med eksperiment og ab initio molekylær dynamik; forskellige empiriske potentielle spektre viser, hvordan parameterisering af den ioniske væske, der er delvis opladning, påvirker forudsigelseaf vibrationelle spektre.

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Kemi Dye-Sensibiliserede solceller rumtemperaturioniske væsker (RTIL) Molekylær dynamik (MD) Tæthed sfunctional Theory (DFT) Ab initio Molecular Dynamics (AIMD) Vibrationelle Spectra
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