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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

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Molecular Multipole Potential Energy Functions for Water.

Ming-Liang Tan^1,2, Kelly N Tran¹, Frank C Pickard²

¹Department of Chemistry, Georgetown University , Washington, DC 20057, United States.

The Journal of Physical Chemistry. B

|November 13, 2015

Summary

Accurately simulating liquid water requires precise molecular charge distributions. This study evaluates multipole expansion truncation schemes for molecular multipole models, finding they can accurately reproduce liquid water properties.

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Area of Science:

Computational chemistry
Molecular dynamics simulations
Physical chemistry

Background:

Water's unique properties are crucial for life and stem from its molecular charge distribution.
Accurate potential energy functions are essential for simulating liquid water properties.
Molecular multipole models offer a promising alternative to traditional site models for water simulations.

Purpose of the Study:

To assess the efficiency and accuracy of multipole expansion truncation schemes for molecular multipole models of water.
To compare the performance of these schemes against a simple three-site water model.
To investigate the impact of out-of-plane electron density on simulated liquid water conformations.

Main Methods:

Evaluation of truncation schemes for an efficient multipole algorithm in molecular dynamics.
Comparison of results using multipole moments and Lennard-Jones parameters from a three-site water model.
Analysis of multipole moments to assess electron density representation.

Main Results:

Certain truncation schemes for molecular multipole models can accurately reproduce liquid water properties.
The study identified limitations in existing multipole truncation methods for liquid water simulations.
Site models neglecting out-of-plane electron density can overestimate non-hydrogen-bonded conformations.

Conclusions:

Efficient and accurate truncation of multipole expansions is critical for molecular multipole models of water.
Molecular multipole models, when properly implemented, can rival or surpass traditional site models.
Accurate representation of electron density, including out-of-plane contributions, is vital for reliable water simulations.