Molecular Dynamics Analysis of NaOH Aqueous Solution Surface and the Sum Frequency Generation Spectra: Is Surface OH– Detected by SFG Spectroscopy?
| العنوان: | Molecular Dynamics Analysis of NaOH Aqueous Solution Surface and the Sum Frequency Generation Spectra: Is Surface OH– Detected by SFG Spectroscopy? |
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| المؤلفون: | Tatsuya Ishiyama, Akihiro Morita, Takako Imamura |
| المصدر: | The Journal of Physical Chemistry C. 118:29017-29027 |
| بيانات النشر: | American Chemical Society (ACS), 2014. |
| سنة النشر: | 2014 |
| مصطلحات موضوعية: | Aqueous solution, Sum-frequency generation, Chemistry, Analytical chemistry, Electrolyte, Low frequency, Spectral line, Surfaces, Coatings and Films, Electronic, Optical and Magnetic Materials, Molecular dynamics, General Energy, Solvation shell, Physical and Theoretical Chemistry, Spectroscopy |
| الوصف: | We elucidated the phase-sensitive sum frequency generation (SFG) spectrum of NaOH aqueous solution by molecular dynamics simulation. The MD analysis reproduced the effects of NaOH on the imaginary χ(2) spectrum, characterized with a positive (upward) shift in the amplitude in midfrequency region (3300–3600 cm–1) and a negative (downward) shift in low frequency (3000–3200 cm–1). We found that the positive shift is a consequence of electric double layers, while the negative shift is attributed to the first solvation shell of OH–. The latter mechanism generally holds for electrolyte solutions, though it becomes conspicuous for the NaOH solution in the low-frequency tail region. These perturbation mechanisms evidence that OH– at the surface is fully hydrated and not preferentially exposed to the surface. |
| تدمد: | 1932-7455 1932-7447 |
| DOI: | 10.1021/jp502890s |
| URL الوصول: | https://explore.openaire.eu/search/publication?articleId=doi_________::a98deb231411304df8c9d47afb8249c0 https://doi.org/10.1021/jp502890s |
| رقم الانضمام: | edsair.doi...........a98deb231411304df8c9d47afb8249c0 |
| قاعدة البيانات: | OpenAIRE |
| تدمد: | 19327455 19327447 |
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| DOI: | 10.1021/jp502890s |