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March 7, 2026Thermal ScienceOpen Access

Advances in molecular dynamics simulation of phase equilibrium

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Authors

JZJiamei ZhaoSCSiwei ChenLHLijuan He

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Overview

Reviews molecular dynamics simulations for phase equilibrium calculations, highlighting advancements and limitations.

Key Points

  • The aim is to evaluate the advancements in molecular dynamics simulations for calculating phase equilibria of substances.
  • Detailed exploration of molecular dynamics simulation fundamentals
  • Review of international advancements in phase equilibrium calculations
  • Integration of machine learning with molecular dynamics for improved calculations
  • Assessment of limitations in current simulation methodologies
  • Enhanced accuracy in phase equilibrium predictions for pure substances and mixtures
  • Identification of significant developments in simulation techniques globally
  • Clarification of limitations affecting the efficacy of molecular dynamics methods

Cite This Study

Zhao et al. (2026) studied this question.

synapsesocial.com/papers/69abc2555af8044f7a4ebcd2https://doi.org/10.2298/tsci251125025z
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