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Molecular Dynamics Simulations of γ-Belite(010)-Water Interfaces With High-Dimensional Neural Network Potentials.

Bernadeta Prus1,2, Jörg Behler1,2

  • 1Lehrstuhl für Theoretische Chemie II, Ruhr-Universität Bochum, Bochum, Germany.

Chemistry (Weinheim an Der Bergstrasse, Germany)
|April 9, 2026
PubMed
Summary

This study explores the (010) surface of gamma-belite, a key component in low-carbon cement. Water significantly influences surface structures, leading to various stabilized configurations, especially at defect sites.

Keywords:
concretehigh‐dimensional neural network potentialsmolecular dynamics simulationssolid–liquid Interfaces

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Area of Science:

  • Materials Science
  • Computational Chemistry
  • Geochemistry

Background:

  • Belite-dicalcium silicate (Ca2SiO4) is a primary component in low-carbon cement formulations.
  • Understanding the surface behavior of belite is crucial for optimizing cement properties and performance.
  • The gamma-polymorph of belite is the most stable form, making its surface interactions of particular interest.

Purpose of the Study:

  • To investigate the atomic-scale interactions of water with different terminations of the gamma-belite (010) surface.
  • To determine the influence of water on surface structure, reactivity, and defect formation.
  • To elucidate the mechanisms of water adsorption and dissociation at the belite-water interface.

Main Methods:

  • Molecular dynamics simulations were employed to study surface terminations.
  • A high-dimensional neural network potential, trained on density functional theory data, provided energies and forces.
  • Analysis focused on water adsorption (molecular and dissociative) and surface defect characterization.

Main Results:

  • Water interacts with the belite surface in both molecular and dissociative forms.
  • Surface protonation of silicate groups dictates the degree of water dissociation.
  • Hydroxide ions adsorb onto surface calcium atoms, influencing their coordination.
  • The T3 termination shows limited reactivity, while the T2 termination exhibits unique surface defects (Type I and II) in the presence of water.

Conclusions:

  • The gamma-belite (010) surface can adopt diverse structures when interacting with water.
  • Water plays a critical role in stabilizing specific surface configurations and promoting defect formation.
  • These findings provide fundamental insights into the hydration behavior of belite, relevant for cement science.