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An Analog Macroscopic Technique for Studying Molecular Hydrodynamic Processes in Dense Gases and Liquids

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Dynamic transitions in a two dimensional associating lattice gas model.

Marcia M Szortyka¹, Vera B Henriques, Mauricio Girardi

¹Instituto de Física, Universidade Federal do Rio Grande do Sul, Caixa Postal 15051, Porto Alegre, Rio Grande do Sul 91501-970, Brazil. marcia.szortyka@ufrgs.br

The Journal of Chemical Physics

|May 20, 2009

Summary

This study explores the associating lattice gas (ALG) model, revealing unique phase behaviors and diffusion coefficient anomalies. Dynamic transitions in diffusivity are observed across critical lines in the phase diagram.

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Area of Science:

Statistical Mechanics
Computational Physics
Soft Matter Physics

Background:

The associating lattice gas (ALG) model incorporates soft core interactions and orientational degrees of freedom.
Competition between repulsive and attractive forces leads to distinct liquid and gas phases.

Purpose of the Study:

Investigate the phase diagram and diffusion coefficient behavior in the ALG model.
Identify anomalies in density and diffusion across different thermodynamic regions.
Characterize dynamic transitions in particle diffusivity.

Main Methods:

Monte Carlo simulations were employed to model the ALG system.
Analysis focused on phase transitions, coexistence lines, and critical points (bicritical, tricritical).
Diffusion coefficients were examined across the chemical potential-temperature phase diagram.

Main Results:

Observed anomalies in density-temperature and diffusion coefficient-density relationships.
Identified a bicritical point and a tricritical point, linked by a critical lambda-line.
Discovered two dynamic transitions: fragile-to-strong across the lambda-line and strong-to-strong across the tau-line.

Conclusions:

The ALG model exhibits complex phase behavior with multiple critical points and lines.
Diffusivity shows distinct dynamic transitions related to crossing specific critical lines.
Simulation results provide insights into the interplay of interactions and emergent phase properties.