Study on the Structure of a Mixed KCl and K2SO4 Aqueous Solution Using a Modified X-ray Scattering Device, Raman Spectroscopy, and Molecular Dynamics Simulation Article Swipe
Mengdan Qiao
,
Fei Li
,
Xian-Ze Meng
,
Meiling Wang
,
Hanyu Zhu
,
Zhiyong Ji
,
Yingying Zhao
,
Jie Liu
,
Shizhao Wang
,
Xiaofu Guo
,
Jingtao Bi
,
Junsheng Yuan
·
YOU?
·
· 2022
· Open Access
·
· DOI: https://doi.org/10.3390/molecules27175575
YOU?
·
· 2022
· Open Access
·
· DOI: https://doi.org/10.3390/molecules27175575
The microstructure of a mixed KCl and K2SO4 aqueous solution was studied using X-ray scattering (XRS), Raman spectroscopy, and molecular dynamics simulation (MD). Reduced structure functions [F(Q)], reduced pair distribution functions [G(r)], Raman spectrum, and pair distribution functions (PDF) were obtained. The XRS results show that the main peak (r = 2.81 Å) of G(r) shifted to the right of the axis (r = 3.15 Å) with increased KCl and decreased K2SO4. The main peak was at r = 3.15 Å when the KCl concentration was 26.00% and the K2SO4 concentration was 0.00%. It is speculated that this phenomenon was caused by the main interaction changing, from K-OW (r = 2.80 Å) and OW-OW (r = 2.80 Å), to Cl−-OW (r = 3.14 Å) and K+-Cl− (r = 3.15 Å). According to the trend of the hydrogen bond structure in the Raman spectrum, when the concentration of KCl was high and K2SO4 was low, the destruction of the tetrahedral hydrogen bond network in the solution was more serious. This shows that the destruction strength of the anion to the hydrogen bond network structure in solution was Cl− > SO42−. In the MD simulations, the coordination number of OW-OW decreased with increasing KCl concentration, indicating that the tetrahedral hydrogen bond network was severely disrupted, which confirmed the results of the Raman spectroscopy. The hydration radius and coordination number of SO42− in the mixed solution were larger than Cl−, thus revealing the reason why the solubility of KCl in water was greater than that of K2SO4 at room temperature.
Related Topics
Concepts
Aqueous solution
Molecular dynamics
Raman spectroscopy
Raman scattering
Dynamics (music)
Chemical physics
Scattering
Spectroscopy
Chemistry
Materials science
Analytical Chemistry (journal)
Crystallography
Molecular physics
Physical chemistry
Computational chemistry
Optics
Physics
Chromatography
Acoustics
Quantum mechanics
Metadata
- Type
- article
- Language
- en
- Landing Page
- https://doi.org/10.3390/molecules27175575
- https://www.mdpi.com/1420-3049/27/17/5575/pdf?version=1661854026
- OA Status
- gold
- Cited By
- 7
- References
- 39
- Related Works
- 10
- OpenAlex ID
- https://openalex.org/W4293715593
All OpenAlex metadata
Raw OpenAlex JSON
- OpenAlex ID
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https://openalex.org/W4293715593Canonical identifier for this work in OpenAlex
- DOI
-
https://doi.org/10.3390/molecules27175575Digital Object Identifier
- Title
-
Study on the Structure of a Mixed KCl and K2SO4 Aqueous Solution Using a Modified X-ray Scattering Device, Raman Spectroscopy, and Molecular Dynamics SimulationWork title
- Type
-
articleOpenAlex work type
- Language
-
enPrimary language
- Publication year
-
2022Year of publication
- Publication date
-
2022-08-30Full publication date if available
- Authors
-
Mengdan Qiao, Fei Li, Xian-Ze Meng, Meiling Wang, Hanyu Zhu, Zhiyong Ji, Yingying Zhao, Jie Liu, Shizhao Wang, Xiaofu Guo, Jingtao Bi, Junsheng YuanList of authors in order
- Landing page
-
https://doi.org/10.3390/molecules27175575Publisher landing page
- PDF URL
-
https://www.mdpi.com/1420-3049/27/17/5575/pdf?version=1661854026Direct link to full text PDF
- Open access
-
YesWhether a free full text is available
- OA status
-
goldOpen access status per OpenAlex
- OA URL
-
https://www.mdpi.com/1420-3049/27/17/5575/pdf?version=1661854026Direct OA link when available
- Concepts
-
Aqueous solution, Molecular dynamics, Raman spectroscopy, Raman scattering, Dynamics (music), Chemical physics, Scattering, Spectroscopy, Chemistry, Materials science, Analytical Chemistry (journal), Crystallography, Molecular physics, Physical chemistry, Computational chemistry, Optics, Physics, Chromatography, Acoustics, Quantum mechanicsTop concepts (fields/topics) attached by OpenAlex
- Cited by
-
7Total citation count in OpenAlex
- Citations by year (recent)
-
2025: 3, 2024: 3, 2023: 1Per-year citation counts (last 5 years)
- References (count)
-
39Number of works referenced by this work
- Related works (count)
-
10Other works algorithmically related by OpenAlex
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| abstract_inverted_index.shows | 169 |
| abstract_inverted_index.trend | 133 |
| abstract_inverted_index.using | 12 |
| abstract_inverted_index.water | 247 |
| abstract_inverted_index.which | 213 |
| abstract_inverted_index.(XRS), | 15 |
| abstract_inverted_index.0.00%. | 92 |
| abstract_inverted_index.26.00% | 86 |
| abstract_inverted_index.Cl−, | 236 |
| abstract_inverted_index.K2SO4. | 71 |
| abstract_inverted_index.caused | 100 |
| abstract_inverted_index.larger | 234 |
| abstract_inverted_index.number | 195, 226 |
| abstract_inverted_index.radius | 223 |
| abstract_inverted_index.reason | 240 |
| abstract_inverted_index.Reduced | 23 |
| abstract_inverted_index.SO42− | 228 |
| abstract_inverted_index.[F(Q)], | 26 |
| abstract_inverted_index.[G(r)], | 31 |
| abstract_inverted_index.aqueous | 8 |
| abstract_inverted_index.greater | 249 |
| abstract_inverted_index.network | 161, 181, 209 |
| abstract_inverted_index.reduced | 27 |
| abstract_inverted_index.results | 43, 216 |
| abstract_inverted_index.shifted | 55 |
| abstract_inverted_index.studied | 11 |
| abstract_inverted_index.Cl−-OW | 119 |
| abstract_inverted_index.K+-Cl− | 125 |
| abstract_inverted_index.SO42−. | 188 |
| abstract_inverted_index.dynamics | 20 |
| abstract_inverted_index.hydrogen | 136, 159, 179, 207 |
| abstract_inverted_index.serious. | 167 |
| abstract_inverted_index.severely | 211 |
| abstract_inverted_index.solution | 9, 164, 184, 232 |
| abstract_inverted_index.strength | 173 |
| abstract_inverted_index.According | 130 |
| abstract_inverted_index.changing, | 105 |
| abstract_inverted_index.confirmed | 214 |
| abstract_inverted_index.decreased | 70, 198 |
| abstract_inverted_index.functions | 25, 30, 37 |
| abstract_inverted_index.hydration | 222 |
| abstract_inverted_index.increased | 67 |
| abstract_inverted_index.molecular | 19 |
| abstract_inverted_index.obtained. | 40 |
| abstract_inverted_index.revealing | 238 |
| abstract_inverted_index.spectrum, | 33, 142 |
| abstract_inverted_index.structure | 24, 138, 182 |
| abstract_inverted_index.disrupted, | 212 |
| abstract_inverted_index.increasing | 200 |
| abstract_inverted_index.indicating | 203 |
| abstract_inverted_index.phenomenon | 98 |
| abstract_inverted_index.scattering | 14 |
| abstract_inverted_index.simulation | 21 |
| abstract_inverted_index.solubility | 243 |
| abstract_inverted_index.speculated | 95 |
| abstract_inverted_index.destruction | 155, 172 |
| abstract_inverted_index.interaction | 104 |
| abstract_inverted_index.tetrahedral | 158, 206 |
| abstract_inverted_index.coordination | 194, 225 |
| abstract_inverted_index.distribution | 29, 36 |
| abstract_inverted_index.simulations, | 192 |
| abstract_inverted_index.temperature. | 256 |
| abstract_inverted_index.concentration | 84, 90, 145 |
| abstract_inverted_index.spectroscopy, | 17 |
| abstract_inverted_index.spectroscopy. | 220 |
| abstract_inverted_index.concentration, | 202 |
| abstract_inverted_index.microstructure | 1 |
| cited_by_percentile_year.max | 97 |
| cited_by_percentile_year.min | 89 |
| corresponding_author_ids | https://openalex.org/A5100325821, https://openalex.org/A5052008419 |
| countries_distinct_count | 1 |
| institutions_distinct_count | 12 |
| corresponding_institution_ids | https://openalex.org/I184843921 |
| sustainable_development_goals[0].id | https://metadata.un.org/sdg/6 |
| sustainable_development_goals[0].score | 0.75 |
| sustainable_development_goals[0].display_name | Clean water and sanitation |
| citation_normalized_percentile.value | 0.7905779 |
| citation_normalized_percentile.is_in_top_1_percent | False |
| citation_normalized_percentile.is_in_top_10_percent | True |