Microscopic Phase-Field Modeling

Jaehyeok Jin; David R. Reichman

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arXiv · 2410.08180

Microscopic Phase-Field Modeling

Jaehyeok Jin·David R. Reichman

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Abstract

Phase-field methods offer a versatile computational framework for simulating large-scale morphological evolution. However, the applicability and predictability of phase-field models are inherently limited by their ad hoc nature, and there is currently no version of this approach that enables truly first-principles predictive modeling of large-scale non-equilibrium processes. Here, we present a bottom-up framework that provides a route to the construction of mesoscopic phase-field models entirely based on atomistic information. Leveraging molecular coarse-graining, we describe the formulation of an order parameter-based free energy functional appropriate for a phase-field description via the enhanced sampling of rare events. We demonstrate our approach on ice nucleation dynamics, achieving a spatiotemporal scale-up of nearly $10^8$ times compared to the microscopic model. Our framework offers a unique approach for incorporating atomistic details into mesoscopic models and systematically bridges the gap between microscopic particle-based simulations and field-theoretic models.

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Jaehyeok Jin, David R. Reichman. 2024-10-10. Microscopic Phase-Field Modeling. https://arxiv.org/abs/2410.08180

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