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Journal / Chemistry / 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
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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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

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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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

化学， 第 155 期， 染料敏感太阳能电池， 室温离子液体 （RTIL）， 分子动力学 （MD）， 密度函数理论 （DFT）， Ab initio 分子动力学 （AIMD）， 振动光谱
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