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N719-色光/钛合金界面的振动光谱，来自经验-电位分子动力学模拟，由室温离子液体解低
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JoVE Journal Chemistry
Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
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N719-色光/钛合金界面的振动光谱，来自经验-电位分子动力学模拟，由室温离子液体解低

DOI:
10.3791/60539-v

•

08:54 min

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January 25, 2020

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, ,
1School of Chemical and Bioprocess Engineering,University College Dublin, Belfield

Chapters

  • 00:05Title
  • 00:34Molecular Dynamic (MD) Simulation Using DL_POLY
  • 04:49Force-Field Result Comparison
  • 06:03Results: Representative Binding Motifs and Vibrational Spectra
  • 08:07Conclusion

Summary

Automatic Translation

Automatic Translation

染料敏化太阳能电池由RTL溶解;利用优化的经验电位，应用分子动力学模拟计算振动特性。将所得振动光谱与实验和abinitio分子动力学进行了比较;各种经验电位光谱显示了离子液体的偏电荷电荷参数化如何影响振动光谱预测。

Tags

Molecular DynamicsDye-sensitized Solar CellIonic LiquidTitaniaForce FieldGeometry OptimizationEwald MethodLennard-Jones ParametersVibrational Spectra

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