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On Atomistic Models for Molecular Oxygen.

Matti Javanainen^1,2, Ilpo Vattulainen^1,2,3, Luca Monticelli⁴

¹Department of Physics, Tampere University of Technology , 33720 Tampere, Finland.

The Journal of Physical Chemistry. B

|December 23, 2016

Summary

This summary is machine-generated.

Evaluating molecular oxygen (O₂) models reveals existing computational methods struggle with quantitative accuracy. New models improve thermodynamic property predictions but still face challenges in solvation, suggesting limitations in current simulation approaches.

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Area of Science:

Computational chemistry
Biophysics
Thermodynamics

Background:

Molecular oxygen (O₂) is vital for life, involved in photosynthesis and respiration.
Molecular dynamics (MD) simulations are widely used to study O₂ transport and interactions.
Systematic evaluation of existing O₂ computational models is lacking.

Purpose of the Study:

To systematically assess the performance of 14 existing O₂ models.
To develop and evaluate new O₂ models.
To identify limitations in classical models for O₂ solvation.

Main Methods:

Calculation of thermodynamic properties: density, heat of vaporization, free energy of hydration, and solvation free energy in hexadecane.
Comparison of calculated properties against experimental data.
Development and testing of new O₂ models, including those with and without quadrupole moments.

Main Results:

Most existing O₂ models predict correct trends but lack quantitative accuracy.
New O₂ models show improved performance for density, heat of vaporization, and hydration free energy.
Quantitative agreement for water-oil partitioning remains a challenge due to solvation free energy discrepancies.

Conclusions:

Classical pairwise-additive models may be insufficient for accurately describing O₂ solvation thermodynamics in nonpolar solvents.
Further development of computational models is needed for precise O₂ behavior prediction.
Understanding O₂ solvation is crucial for various biological and chemical processes.