Results from an Early Polarization Model Based on Maxwell's Invariant Multipole Form

Area of Science:

• Computational Chemistry
• Materials Science
• Physical Chemistry

Background:

• The cooperative water model by Campbell and Mezei utilizes the Maxwellian form of multipole interaction.
• Understanding water's behavior in different phases (disordered and ordered) is crucial for molecular modeling.
• Accurate polarization models are essential for simulating condensed matter systems.

Purpose of the Study:

• To review the cooperative water model based on Maxwellian multipole interactions.
• To present algorithms and software for implementing the model in various phases.
• To discuss the model's applications and implications for general polarization models.

Main Methods:

• Description of the Maxwellian form of multipole interaction.
• Presentation of algorithms and software for implementing the cooperative water model.
• Application of the model to calculations on water clusters, liquid water, and crystal models.

Main Results:

• The paper details the implementation of the cooperative water model for both disordered and ordered phases.
• Summaries of calculations performed on water clusters, liquid, and crystal models are provided.
• The study highlights the model's utility in simulating various states of water.

Conclusions:

• The cooperative water model offers a robust framework for simulating water's properties.
• The presented algorithms and software facilitate its application in computational studies.
• The findings have broader implications for the development and understanding of polarization models in general.