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We present a new framework extending local molecular field (LMF) theory for dynamic systems. This approach accurately models confined water under time-dependent electric fields, even far from equilibrium.

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Area of Science:

  • Computational Physics
  • Statistical Mechanics
  • Physical Chemistry

Background:

  • Local Molecular Field (LMF) theory is a powerful tool for studying molecular systems.
  • Existing LMF theory primarily focuses on equilibrium conditions.
  • Understanding confined water behavior under external fields is crucial for many applications.

Purpose of the Study:

  • To extend equilibrium Local Molecular Field (LMF) theory to handle time-dependent applied fields.
  • To develop a dynamic self-consistency approach for nonequilibrium systems.
  • To investigate the behavior of confined water under time-varying electric fields.

Main Methods:

  • Developed a dynamic self-consistency framework for the LMF equation.
  • Applied the time-dependent LMF formalism to water confined between charged or hydrophobic walls.
  • Simulated responses to sinusoidal and abrupt variations in wall charge densities.

Main Results:

  • The dynamic LMF framework successfully generalizes the theory to nonequilibrium conditions.
  • Accurate predictions were obtained for confined water under strong static and time-dependent electric fields.
  • The method outperforms linear response methods for systems driven far from equilibrium.

Conclusions:

  • The time-dependent LMF formalism provides an efficient and accurate method for studying dynamic molecular systems.
  • This framework is particularly effective for systems sensitive to long-ranged electrostatics, like confined water.
  • The approach offers a robust alternative to linear response theory for complex, out-of-equilibrium phenomena.