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Updated: Feb 6, 2026

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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用不同水模型对充电的固体-液体接口进行分子动力学模拟的比较.

Mahdi Tavakol1, Kislon Voïtchovsky1

  • 1Physics Department, Durham University, Durham, DH1 3LE, UK. mahditavakol90@gmail.com.

Physical chemistry chemical physics : PCCP
|February 5, 2026
PubMed
概括

选择合适的水模型对于精确的分子动力学 (MD) 模拟水态固体-液体接口 (SLIs) 至关重要. 当考虑斯特恩层电荷和介电常数时,即使在各种水模型中,也可以与连续模型保持一致.

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