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Nematic-isotropic phase transition in diblock fused-sphere chain fluids
R Diplock1, D E Sullivan, K M Jaffer
1Department of Physics and Guelph-Waterloo Physics Institute, University of Guelph, Guelph, Ontario, Canada N1G 2W1.
Summary
This study extends a density-functional theory to model phase transitions in flexible-rigid diblock chains. The theory accurately predicts pressure and nematic order, aligning with simulation data.
Area of Science:
- Thermodynamics
- Soft Matter Physics
- Computational Chemistry
Background:
- Phase transitions in molecular fluids are crucial for material properties.
- Understanding the behavior of diblock chains with rigid and flexible segments is complex.
- Previous density-functional theory (DFT) models focused on simpler chain structures.
Purpose of the Study:
- To extend an existing DFT for fused hard-sphere chains to diblock chains with both rigid and flexible components.
- To validate the extended DFT by comparing its predictions with Monte Carlo simulation results.
- To analyze the isotropic-nematic phase transition in these complex molecular systems.
Main Methods:
- Development of an extended density-functional theory for diblock chains.
- Comparison of theoretical predictions with existing Monte Carlo simulation data.
- Analysis of pressure and nematic order parameter as functions of density.
Main Results:
- The extended DFT successfully models fluids of rigid-flexible diblock chains.
- Theoretical predictions for pressure and nematic order parameter show good agreement with simulation data.
- The model accurately captures the isotropic and nematic phases observed in simulations.
Conclusions:
- The extended density-functional theory provides a robust framework for studying phase transitions in diblock chain fluids.
- The agreement with simulation data validates the theory's applicability to complex molecular architectures.
- This work advances the understanding of structure-property relationships in soft matter systems.