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This study validates reciprocal-space methods for calculating Kirkwood-Buff (KB) integrals, crucial for linking microscopic structures to thermodynamic properties in complex fluids. These methods offer improved numerical stability over traditional real-space approaches.

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Area of Science:

  • Physical Chemistry
  • Computational Chemistry
  • Thermodynamics

Background:

  • Bridging microscopic structure and macroscopic thermodynamic properties is key in complex fluid studies.
  • Kirkwood-Buff (KB) theory relates pair correlation functions to thermodynamic quantities.
  • Existing computational methods for KB integrals face challenges with finite-size effects.

Purpose of the Study:

  • To extend, compare, and validate reciprocal-space methods for estimating KB integrals.
  • To provide practical guidelines for computing KB integrals and thermodynamic properties.
  • To enhance the numerical stability of KB integral calculations in complex mixtures.

Main Methods:

  • Analysis of partial structure factors in reciprocal space.
  • Evaluation of density fluctuations across the entire simulation box.
  • Application to binary and quaternary Lennard-Jones mixtures, hexane-ethanol, water-urea, and aqueous NaCl mixtures.

Main Results:

  • Reciprocal-space methods demonstrate enhanced numerical stability for KB integral estimation.
  • Validation of these methods across diverse molecular systems.
  • Demonstration of the avoidance of truncation artifacts and subensemble fluctuations.

Conclusions:

  • Reciprocal-space approaches offer a robust alternative for calculating KB integrals.
  • The study provides practical guidelines for applying these methods in canonical ensemble simulations.
  • Recommendations are offered for reciprocal-space extrapolation, uncertainty estimation, and thermodynamic derivative calculations.