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Kirkwood-Buff Integrals Using Molecular Simulation: Estimation of Surface Effects.

Noura Dawass1, Peter Krüger2, Sondre K Schnell3

  • 1Engineering Thermodynamics, Process & Energy Department, Faculty of Mechanical, Maritime and Materials Engineering, Delft University of Technology, Leeghwaterstraat 39, 2628CB Delft, The Netherlands.

Nanomaterials (Basel, Switzerland)
|April 23, 2020
PubMed
Summary
This summary is machine-generated.

Kirkwood-Buff (KB) integrals connect fluid microscopic and thermodynamic properties. This study presents three methods to accurately calculate KB integrals in the thermodynamic limit, reducing finite size effects in molecular simulations.

Keywords:
Kirkwood-Buff integralsmolecular dynamicsnanothermodynamicssurface effects

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Area of Science:

  • Statistical Mechanics
  • Computational Chemistry
  • Thermodynamics

Background:

  • Kirkwood-Buff (KB) integrals are crucial for linking microscopic fluid structures to macroscopic thermodynamic behavior.
  • Estimating KB integrals from molecular simulations necessitates addressing finite size effects in computational models.
  • The small system method extrapolates properties from finite subvolumes to thermodynamic limits, but can introduce inaccuracies.

Purpose of the Study:

  • To investigate and compare three alternative methods for computing KB integrals in the thermodynamic limit.
  • To reduce numerical inaccuracies associated with finite size effects in molecular simulations.
  • To analyze the relationship between KB integrals and surface effects across various fluid densities.

Main Methods:

  • Employed three distinct computational approaches to determine KB integrals from radial distribution functions (RDFs) of finite systems.
  • Utilized the scaling behavior of finite volume KB integrals (multiplied by system size L) for efficient extrapolation.
  • Calculated surface effects alongside KB integrals for Lennard-Jones (LJ) and Weeks-Chandler-Andersen (WCA) fluids.

Main Results:

  • All three investigated methods successfully converged to the same values for KB integrals and surface terms in the thermodynamic limit.
  • The method leveraging the scaling of (finite volume KB integral * L) demonstrated the fastest convergence with increasing system size.
  • A comprehensive study of the interplay between KB integrals and surface effects was conducted over a range of fluid densities.

Conclusions:

  • The developed methods effectively compute thermodynamic limit KB integrals and surface effects, overcoming limitations of traditional small system approaches.
  • The scaling method offers a more efficient route to accurate KB integral determination, requiring smaller simulation system sizes.
  • This work provides valuable insights into fluid thermodynamics from a microscopic perspective, applicable to various molecular fluid systems.