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Hexagonal ice density dependence on interatomic distance changes due to nuclear quantum effects.

Lucas T S de Miranda1, Márcio S Gomes-Filho2, Mariana Rossi3

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This summary is machine-generated.

Machine learning potentials reveal most theoretical models overestimate hexagonal ice density. Quantum nuclear effects further increase this discrepancy, strengthening hydrogen bonds in ice Ih.

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Area of Science:

  • Condensed Matter Physics
  • Computational Chemistry
  • Materials Science

Background:

  • Hexagonal ice (ice Ih) is the most common form of ice, exhibiting complex properties.
  • Accurate theoretical models for ice Ih density and interatomic interactions are crucial for understanding its behavior.
  • Machine learning potentials offer a promising approach to bridge ab initio accuracy with classical molecular dynamics scalability.

Purpose of the Study:

  • To investigate the structural and vibrational properties of ice Ih using machine learning potentials.
  • To evaluate the impact of different exchange-correlation functionals on ice Ih simulations.
  • To understand the role of nuclear quantum effects on the density and hydrogen bonding in ice Ih.

Main Methods:

  • Development and application of machine learning potentials derived from various exchange-correlation functionals.
  • Simulations of hexagonal ice (Ih) focusing on structural and vibrational properties.
  • Inclusion of nuclear quantum effects in the simulations.

Main Results:

  • Most tested functionals overestimate the density of ice Ih compared to experimental data.
  • Quantum treatment of nuclei exacerbates the density overestimation, deviating further from experimental values.
  • Nuclear quantum effects were found to strengthen hydrogen bonds in ice Ih, unlike in water clusters or bulk water.

Conclusions:

  • Current machine learning potentials, particularly with quantum nuclear treatments, require refinement for accurate ice Ih density prediction.
  • Understanding the interplay of interatomic interactions and nuclear quantum effects is key to improving theoretical models of ice Ih.
  • The distinct effect of nuclear quantum effects on hydrogen bonding in ice Ih warrants further investigation.