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A spherical model with directional interactions. I. Static properties.

Emanuela Zaccarelli¹, Francesco Sciortino, Piero Tartaglia

¹Dipartimento di Fisica, Universitá di Roma La Sapienza, Piazzale A. Moro 2, 1-00185 Rome, Italy. emanuela.zaccarelli@phys.uniroma1.it

The Journal of Chemical Physics

|November 13, 2007

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This study introduces a simple spherical model that mimics complex directional interactions. The model controls effective valence and reveals network formation across densities, offering insights into molecular liquids and colloidal particles.

Area of Science:

Soft Matter Physics
Computational Chemistry
Materials Science

Background:

Directional interaction models often require complex, nonspherical particle representations.
Understanding the behavior of molecular liquids and colloidal systems is crucial for materials design.

Purpose of the Study:

To develop a simplified spherical model that replicates structural properties of systems with directional interactions.
To investigate the equilibrium static properties of this binary mixture across various densities and temperatures.
To explore the potential for applying existing theoretical frameworks for spherical potentials to this new model.

Main Methods:

Utilizing a binary mixture of large and small hard spheres with selective square-well attractions.
Controlling effective valence through interaction parameters and relative concentrations.

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Analyzing equilibrium static properties across a wide range of densities and temperatures.

Main Results:

Observed progressive increase in local order and formation of a four-coordinated network upon cooling.
Identified three distinct density regions: gas-liquid phase separation, fully bonded network formation, and defective network formation.
Demonstrated that the model's behavior mirrors that of nonspherical models for molecular liquids and patchy colloids.

Conclusions:

The simple spherical model effectively captures complex structural behaviors typically seen in systems with directional interactions.
The model's ability to form ordered networks and exhibit distinct phase behaviors provides a new platform for studying molecular liquids and colloidal systems.
This work facilitates the application of established theoretical treatments for spherical potentials, enabling deeper insights into thermodynamic and dynamic properties.