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Solute interaction-driven and solvent interaction-driven liquid-liquid phase separation induced by molecular size
Yuya Iida1, Shotaro Hiraide1, Minoru T Miyahara1
1Department of Chemical Engineering, Kyoto University, Katsura, Nishikyo, Kyoto 615-8510, Japan.
The Journal of Chemical Physics
|January 30, 2024
Summary
Molecular dynamics simulations reveal that molecule size ratio significantly impacts liquid-liquid phase separation (LLPS) in solutions. The study explains LLPS behavior using a thermodynamic model based on molecular size and interaction strengths.
Area of Science:
- Physical Chemistry
- Computational Chemistry
- Soft Matter Physics
Background:
- Liquid-liquid phase separation (LLPS) is crucial for biological processes like organelle formation and crystallization.
- Understanding LLPS mechanisms in simple model systems provides fundamental insights into complex phenomena.
Purpose of the Study:
- To investigate the influence of molecular size ratio on LLPS in a binary Lennard-Jones system.
- To elucidate the underlying mechanisms governing LLPS behavior based on molecular interactions and thermodynamics.
Main Methods:
- Conducting molecular dynamics (MD) simulations using a binary Lennard-Jones potential.
- Developing and applying a thermodynamic model based on classical nucleation theory to analyze simulation results.
Main Results:
- LLPS behavior was highly sensitive to the size ratio between solute and solvent molecules.
- Increasing the size ratio could either promote or hinder LLPS, contingent on interaction strengths.
- A thermodynamic model successfully explained the observed LLPS trends by considering changes in interaction pairs.
Conclusions:
- Molecular size is a key determinant of LLPS behavior, influencing the balance of interaction pairs.
- The study demonstrates a shift in LLPS driving forces from solute-centric to solvent-centric interactions with increasing size ratio.
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