Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
Results: Representative Binding Motifs and Vibrational Spectra
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Conclusion
필기록
This protocol addresses how well empirical potential approaches can be tailored to address the and reasonable prediction of structural and vibrational properties of prototypical dye-sensitized solar cell systems. This is important because of the s
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A dye-sensitized solar cell was solvated by RTILs; using optimized empirical potentials, a molecular dynamics simulation was applied to compute vibrational properties. The obtained vibrational spectra were compared with experiment and ab initio molecular dynamics; various empirical potential spectra show how partial-charge charge parameterization of the ionic liquid affects vibrational spectra prediction.