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Understanding Translational-Rotational Coupling in Liquid Water through Changes in Mass Distribution
Dhivya Manogaran1, Yashonath Subramanian1
1Solid State and Structural Chemistry Unit, Indian Institute of Science , Bangalore 560012, India.
The Journal of Physical Chemistry. B
|November 10, 2017
Summary
Altering the mass distribution in water molecules (H2O) affects their movement. Changes in hydrogen mass (mH2O) and oxygen mass (H2nO) lead to distinct translational and rotational properties in liquid water.
Area of Science:
- Physical Chemistry
- Computational Chemistry
- Materials Science
Background:
- Understanding the behavior of liquid water is crucial in various scientific disciplines.
- Molecular dynamics simulations are a powerful tool for studying water's properties at the atomic level.
Purpose of the Study:
- To investigate how changes in mass distribution impact molecular translation and rotation in liquid water.
- To analyze the effects of varying hydrogen and oxygen masses on water's dynamic properties.
Main Methods:
- Performed molecular dynamics simulations on liquid water and modified water models (mH2O and H2nO).
- Calculated and compared translational and rotational properties, including diffusivity, for different mass distributions.
Main Results:
- Two distinct series of water models (mH2O and H2nO) showed different translational and rotational behaviors.
- Diffusivity decreased in both series compared to standard H2O.
- The ratio of diffusivities deviated from the inverse mass ratio, indicating translation-rotation coupling.
Conclusions:
- Mass distribution significantly influences molecular dynamics in liquid water.
- Translation-rotation coupling is a key factor affecting water's diffusivity under altered mass conditions.
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