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Force Field Parametrization from the Hirshfeld Molecular Electronic Density.

Alexander Pérez de la Luz1, Jorge Alberto Aguilar-Pineda1, José Guillermo Méndez-Bermúdez2

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New force field parameters improve simulations of polar solvents and their mixtures. Optimized Hirshfeld charges and nonbonding parameters enhance accuracy for dielectric constants, surface tension, and density, leading to better agreement with experimental data.

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Area of Science:

  • Computational chemistry
  • Molecular modeling
  • Physical chemistry

Background:

  • Accurate simulation of polar solvents is crucial for understanding chemical processes.
  • Existing force fields often struggle to reproduce experimental properties of highly polar solvents.
  • Polar solvents, particularly amides, exhibit unique behaviors due to strong hydrogen bonding.

Purpose of the Study:

  • To develop and validate new nonbonding parameters for the OPLS/AA force field.
  • To improve the accurate prediction of dielectric constants for polar solvents.
  • To assess the performance of the new parameters for pure components and binary mixtures.

Main Methods:

  • Linear scaling of Hirshfeld charges to match experimental dielectric constants.
  • Optimization of nonbonding parameters using surface tension and liquid density data.
  • Simulation of 10 polar solvents and their binary mixtures (amide/water, amide/amide).
  • Evaluation of OPLS/AA, CGenFF, and GAFF force fields, with TIP4P/ε for water.

Main Results:

  • New parameters yield improved agreement with experimental dielectric constants, surface tension, and density.
  • Charge scaling factors ranged from 1.2 to 1.3.
  • Accurate prediction of N-methylformamide's maximum density in aqueous solutions was achieved.
  • Simulations with new parameters showed better performance than original force field values for most properties.

Conclusions:

  • The developed OPLS/AA parameters significantly enhance the simulation accuracy of polar solvents and their mixtures.
  • The study highlights the importance of accurate charge models and nonbonding interactions for polar systems.
  • Hydrogen bonding and chain formation are key factors influencing the high dielectric constants of amides.