Concentration-dependent structure of KCl aqueous solutions under weak magnetic field from the X-ray diffraction and molecular dynamics simulation
Abstract
At present, the structures of aqueous solution, especially pure water, under weak static magnetic field have been extensively studied, which are mainly based on single experiments or single computer simulations. In this paper, the combination of experiment and simulation is used to investigate the microstructure in various concentration (1%, 5%, 20% and 26%) aqueous potassium chloride solutions under 0.35 T magnetic field. A new method, the reduced pair distribution function G(r) deduced from X-ray diffraction diagrams compares with the radial distribution function (RDF) obtained by molecular dynamics simulations, is implemented to get the following results. In consequence, it is mainly reflected on hydrogen bond and ions that the magnetic field has an effect on aqueous potassium chloride solution. When the mass fraction of the potassium chloride aqueous solution is 1%, magnetic field mainly affects hydrogen bonding. However, when the mass fraction reaches up to 5%, 20% and 26% respectively, magnetic field mainly promotes the interaction between ions and water molecules. Besides, the addition of 0.35 T magnetic field grows the coordination number, increases the hydration radius, and reduces the self-diffusion coefficient of potassium and chloride ions. The magnetic field causes the structural disordered ions to become ordered. Additionally, potassium ion is more susceptible to the magnetic field than chloride. Furthermore, the higher the concentration is, the smaller the effect of the magnetic field on the structure of the solution. These conclusions of experimental and simulated test are consistent and mutually verification.
- Publication:
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Journal of Molecular Structure
- Pub Date:
- February 2020
- DOI:
- 10.1016/j.molstruc.2019.127130
- Bibcode:
- 2020JMoSt120127130W
- Keywords:
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- KCl aqueous solutions;
- Weak static magnetic field;
- Solution structure;
- X-ray diffraction;
- Molecular dynamics simulations