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Field-Theoretic Simulation Method to Study the Liquid-Liquid Phase Separation of Polymers.

Saeed Najafi^1,2, James McCarty³, Kris T Delaney²

¹Department of Chemistry and Biochemistry, University of California, Santa Barbara, CA, USA.

Methods in Molecular Biology (Clifton, N.J.)

|October 13, 2022

Summary

Field-theoretic simulations (FTS) with complex Langevin (CL) sampling offer an efficient computational method to study liquid-liquid phase separation (LLPS) in polymers. This approach accurately maps LLPS phase boundaries and informs experimental studies.

Keywords:

Complex Langevin Field-theoretic simulation LLPS Polymer

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Area of Science:

Polymer Physics
Biophysics
Computational Chemistry

Background:

Liquid-liquid phase separation (LLPS) is crucial for forming membrane-less organelles in cells.
LLPS has significant biotechnical and biomedical applications, including drug delivery.
Understanding polymer phase behavior is key to controlling LLPS.

Purpose of the Study:

To present a computationally efficient methodology for characterizing polymer phase behavior.
To delineate liquid-liquid phase separation (LLPS) phase boundaries using simulations.
To complement existing analytical and explicit-particle simulation methods for LLPS studies.

Main Methods:

Utilizing field-theoretic simulations (FTS) for polymer systems.
Employing complex Langevin (CL) sampling for efficient simulation.
Characterizing polymer phase behavior and LLPS boundaries.

Main Results:

Developed an efficient computational method for LLPS analysis.
Successfully sampled large polymer ensembles and composition fluctuations.
Generated an approximation-free phase diagram for a symmetric diblock polyampholyte.

Conclusions:

FTS with CL sampling is a powerful tool for studying polymer LLPS.
The method accurately characterizes phase behavior and informs experimental LLPS research.
Provides a robust approach for constructing polymer phase diagrams.