Coarse-grained modeling of multiphase interactions at microscale

Area of Science:

• Computational Physics
• Materials Science
• Chemical Engineering

Background:

• Modeling microscale multiphase systems is crucial for understanding complex material behaviors.
• Existing methods often struggle to capture emergent thermodynamic and mechanical properties accurately.

Purpose of the Study:

• To develop and validate a coarse-grained molecular dynamics (CGMD) framework for simulating microscale multiphase systems.
• To demonstrate the framework's ability to reproduce known properties of water-vapor and fused silica.
• To implement and validate a deformable solid model within the CGMD framework.

Main Methods:

• Developed a CGMD framework capable of handling diverse inter-particle interactions.
• Created specific models for water-vapor and fused silica systems.
• Implemented and validated spatial scaling methods for solid, liquid, and multiphase systems.
• Adjusted solid-liquid inter-particle potentials to control wettability (contact angle).

Main Results:

• The water-vapor model accurately reproduced density and surface tension across temperatures.
• The fused silica model successfully predicted experimental density, tensile strength, and Young's modulus.
• The framework demonstrated length-scale independence, allowing calibration at one microscale and application at another without recalibration.
• Tunable wettability was achieved by modifying inter-particle potentials.

Conclusions:

• The developed CGMD framework is a versatile tool for modeling microscale multiphase systems.
• The framework accurately captures emergent thermodynamic and mechanical properties.
• Its ability to handle different inter-particle interactions and length scales makes it suitable for diverse applications involving coexisting phases.