Temperature-dependent structure of 3.5 wt.% NaCl aqueous solution: Theoretical and Raman investigation

Meng, Xianze; Li, Xinran; Zhang, Qinhao; Wu, Lian-Kui; Cao, Fahe

doi:10.1016/j.molstruc.2021.132279

Cited by 6 publications

(13 citation statements)

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“…The dotted line reflects the hydration number in the Na 2 SO 3 aqueous solution. 14 With the increase of mass fraction, the hydration number of SO 3 2increases, while the hydration number of Na + decreases gradually from 5.30 to 4.27.…”

Section: ■ Results and Discussionmentioning

confidence: 93%

“…This trend revealed that the tetrahedral structure of water is gradually damaged with the increase in SO length inside the water molecule. 14 The second peak shifts from 1.97 to 1.99 Å, corresponding to the intermolecular HB length, indicating that the HB becomes more and more loose with the increase of mass fraction. The destruction of the HB network confirms the conclusion of X-ray scattering that SO 3 2weakens the tetrahedral HB.…”

Section: ■ Results and Discussionmentioning

confidence: 99%

“…Generally, the third weak peak indicates the distance distribution of the adjacent water molecules between the O and H atoms. 14 It may also indicate that free water molecules invade the region by hydrogen atoms. The long distance between the oxygen atom of the central water and the hydrogen atom of the adjacent water is shown in Figure 2c, structure γ.…”

Section: ■ Results and Discussionmentioning

confidence: 99%

“…As shown in Figure c, the radial distribution function (RDF) of O w –H w in Na 2 SO 3 aqueous solution is analyzed. The strong peak located at 0.97 Å represents the O w –H w bond length inside the water molecule . The second peak shifts from 1.97 to 1.99 Å, corresponding to the intermolecular HB length, indicating that the HB becomes more and more loose with the increase of mass fraction.…”

Section: Resultsmentioning

confidence: 99%

“…The Raman spectrometer and X-ray scattering instruments used in this work are the Renishaw Qontor inVia and an upgraded Bruker D8F model with molybdenum target, respectively. , The corresponding characterization parameters are shown in our previous studies and will not be repeated here. − The diameter and wall thickness of the capillary sample cell are 1.50 and 0.01 mm, respectively (from Charles Super Inc., US). The thermostat is in the center of the goniometer, and includes a tubular temperature control device with an accuracy of 0.5 K. The measured data are processed by WiRE and Peakfit software. , …”

Section: Methods and Simulation Detailsmentioning

confidence: 99%

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Spectroscopic and Simulation Insights into the Corrosion Mechanism of Sulfite on Titanium

Meng

Yan

et al. 2022

J. Phys. Chem. B

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Ion adsorption and hydrogen bond (HB) network reconstruction in electric double layer (EDL) have a profound impact on the interface properties. The microstructure in the bulk phase of 1.00–21.30 wt.% Na2SO3 aqueous solutions are investigated by X-ray scattering, confocal Raman spectroscopy, and classical molecular dynamics. The electronic properties of SO3 2‑ adsorption and the geometric structure of the HB network in the EDL at the titanium TiO2(101) surface are studied by density functional theory (DFT) and classical molecular dynamics. The SO3 2– strongly weakens the fully hydrogen-bonded water (FHW) and transforms it into partial hydrogen-bonded water (PHW). The HB transformation index (HBTI = PHW/FHW) shows a linear relationship with the mass fraction of Na2SO3. The TiOb-parallel adsorption configuration of SO3 2‑ enhances the ionicity of the Ob–Ti6 bond, resulting in the formation of oxygen vacancies at the titanium passive film surface. Besides, SO3 2‑ and Na+ are enriched and thermodynamic supersaturated in the inner Helmholtz layer (IHL), and the ions are diluted in the outer Helmholtz layer (OHL). The diffusion coefficient of SO3 2‑ and water molecules in EDL decreases seriously, which is easy to causes salt scaling on the surface of titanium passive film. This work provides evidence for the destruction of titanium passive film by SO3 2‑.

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Section: ■ Results and Discussionmentioning

confidence: 93%

Section: ■ Results and Discussionmentioning

confidence: 99%

Section: ■ Results and Discussionmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%