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Related Experiment Video

Updated: Jul 19, 2026

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

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Published on: May 27, 2020

A new molecular thermodynamic model for multicomponent Ising lattice.

Jianyong Yang¹, Qin Xin, Lei Sun

¹State Key Laboratory of Chemical Engineering, East China University of Science and Technology, Shanghai 200237, China.

The Journal of Chemical Physics

|November 10, 2006

Summary

A new thermodynamic model accurately predicts mixing properties and phase behavior in multicomponent systems. This molecular Ising lattice model offers improved accuracy over existing theories for practical engineering applications.

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Last Updated: Jul 19, 2026

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Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses

Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses

Published on: June 7, 2018

Area of Science:

Thermodynamics
Physical Chemistry
Computational Chemistry

Background:

Existing thermodynamic models struggle with accurate predictions for multicomponent systems.
Lattice-based models are crucial for understanding molecular interactions and phase behavior.
Nonrandom factors are key parameters in thermodynamic modeling.

Purpose of the Study:

Develop a novel molecular thermodynamic model for multicomponent Ising lattices.
Improve predictions of mixing properties and liquid-liquid phase equilibrium.
Provide a more accurate and practical model for engineering applications.

Main Methods:

Generalized nonrandom factor derived from binary systems.
Application to ternary and quaternary systems within the Ising lattice framework.
Comparison with simulation results and established theories (Flory-Huggins, lattice-cluster).

Main Results:

Accurate predictions of nonrandom factors and internal energy of mixing for multicomponent systems.
Nearly perfect agreement with simulation data for ternary liquid-liquid phase equilibrium.
Substantial improvement over Flory-Huggins theory and lattice-cluster theory predictions.
Satisfactory correlation of experimental data for real ternary systems.

Conclusions:

The new molecular thermodynamic model demonstrates high accuracy for multicomponent systems.
The model offers significant improvements in predicting liquid-liquid phase equilibrium.
Its concise formulation and accuracy make it suitable for practical engineering applications.