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Radial distribution functions of water: Models vs experiments.
Gaia Camisasca1, Harshad Pathak1, Kjartan Thor Wikfeldt1
1Department of Physics, AlbaNova University Center, Stockholm University, SE-10609 Stockholm, Sweden.
The Journal of Chemical Physics
|August 3, 2019
Summary
We compared water models to X-ray diffraction data, finding MB-pol and TIP4P/2005 best match. Cooling reveals shell structure changes near maximum density, with the second shell
Area of Science:
- Computational physics and chemistry
- Materials science
- Thermodynamics
Background:
- Understanding water's structure and properties is crucial for many scientific disciplines.
- Accurate molecular models are essential for simulating water's behavior.
Purpose of the Study:
- To investigate the temperature dependence of water's radial distribution function using various simulation models.
- To compare simulation results with experimental X-ray diffraction data.
Main Methods:
- Simulations using TIP4P/2005, MB-pol, TIP5P, and SPC/E water models.
- Analysis of the first four peaks of the oxygen-oxygen radial distribution function.
- Comparison with experimental X-ray diffraction data down to 235 K.
Main Results:
- MB-pol and TIP4P/2005 models showed the best agreement with experimental data.
- A minimum in the second shell's position was observed upon cooling for TIP4P/2005 and SPC/E models, near the temperature of maximum density.
- The second shell's contribution to two-body entropy becomes significant at low temperatures.
Conclusions:
- The MB-pol and TIP4P/2005 models provide a more accurate representation of water's structure compared to other tested models.
- Water potentials exhibit varying degrees of order compared to experimental data across different length scales.
- The study highlights the importance of considering shell contributions to thermodynamic properties at low temperatures.
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