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Extending the nonequilibrium square-gradient model with temperature-dependent influence parameters.

Elisa Magnanelli1, Øivind Wilhelmsen1, Dick Bedeaux1

  • 1Department of Chemistry, Norwegian University of Science and Technology, Trondheim, Norway.

Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics
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Summary
This summary is machine-generated.

This study enhances nonequilibrium square gradient theory with temperature-dependent parameters, improving predictions for interface phenomena like crystallization and hydrate formation. The updated model offers more accurate interface resistivity calculations.

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Area of Science:

  • Thermodynamics
  • Interface Science
  • Non-equilibrium phenomena

Background:

  • Nonequilibrium interface phenomena are crucial in processes like crystallization and hydrate formation.
  • Square gradient theory is a key tool for modeling these phenomena.
  • Existing models accurately predict equilibrium surface tension using temperature-dependent parameters.

Purpose of the Study:

  • To extend the nonequilibrium square gradient model with temperature-dependent influence parameters.
  • To investigate the impact of temperature gradients on thermodynamic quantities.
  • To provide a more accurate framework for describing transport across interfaces.

Main Methods:

  • Extension of the nonequilibrium square gradient model.
  • Inclusion of temperature-dependent influence parameters.
  • Analysis of thermodynamic quantities and interface properties.

Main Results:

  • The extended model yields thermodynamic quantities dependent on temperature gradients.
  • The Gibbs relation remains valid, and the Gibbs surface is in local equilibrium.
  • Interface resistivities showed significant changes (9%-50%) due to altered density gradients and enthalpy terms.

Conclusions:

  • The enhanced square gradient model provides a more accurate description of transport across interfaces.
  • Temperature-dependent influence parameters are essential for precise modeling of nonequilibrium interfaces.
  • This framework advances the understanding of critical industrial processes involving interfaces.