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Charge scaling methods like MDEC (molecular dynamics in electronic continuum) approximate electronic polarizability. This study introduces density-independent polarizability corrections, revealing significant pressure effects in ionic systems and highlighting the need for accurate density dependence in simulations.

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Area of Science:

  • Computational chemistry
  • Theoretical physics
  • Molecular modeling

Background:

  • Charge scaling methods, such as molecular dynamics in electronic continuum (MDEC) or electronic continuum correction (ECC), are used to approximate electronic polarizability without self-consistent induced dipoles.
  • Current MDEC approaches often assume density-independent continuum permittivity, simplifying pressure calculations.

Purpose of the Study:

  • To investigate the impact of density-independent molecular polarizability approximations within the MDEC framework.
  • To derive formulas for pressure corrections under these approximations.
  • To compare MDEC results with polarizable simulations for ionic systems.

Main Methods:

  • Elaboration of a complementary approximation for density-independent molecular polarizability.
  • Derivation of pressure correction formulas within the MDEC framework.
  • Comparison of MDEC simulations with equivalent polarizable simulations for ionic crystals and ionic liquids.

Main Results:

  • Introduced density-independent molecular polarizability and derived corresponding pressure correction formulas for MDEC.
  • Observed significant, large negative pressure corrections for test ionic systems, leading to substantial densities in constant-pressure MDEC simulations.
  • Found good pressure agreement for crystals but significantly underestimated pressures for ionic liquids when comparing MDEC to polarizable models.

Conclusions:

  • The assumption of density-independent molecular polarizability can lead to substantial deviations in pressure calculations, particularly for ionic liquids.
  • Accurate density dependence of both continuum permittivity and molecular polarizability is crucial for reliable MDEC simulations.
  • Results underscore the importance of accounting for real physical behavior in continuum models for accurate molecular simulations.