4.7 Article

New Framework for Computing a General Local Self-Diffusion Coefficient Using Statistical Mechanics

Journal

JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume 18, Issue 6, Pages 3357-3363

Publisher

AMER CHEMICAL SOC
DOI: 10.1021/acs.jctc.2c00207

Keywords

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Funding

  1. Australian Research Council [FL190100080]
  2. Australian Government through an Australian Government Research Training Program Scholarship
  3. Australian Government
  4. Government of Western Australia
  5. Queensland Cyber Infrastructure Foundation (QCIF)
  6. University of Queensland Research Computing Centre (RCC)
  7. Australian Research Council [FL190100080] Funding Source: Australian Research Council

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This study obtains widely applicable, modified Green-Kubo expressions for calculating the local diffusion coefficient using linear response theory. Molecular simulations confirm the validity of these expressions and indicate their applicability to nanoscale and inhomogeneous systems.
Widely applicable, modified Green-Kubo expressions for the local diffusion coefficient (D-l) are obtained using linear response theory. In contrast to past definitions in use, these expressions are statistical mechanical results. Molecular simulations of systems with anisotropic diffusion and an inhomogeneous density profile confirm the validity of the results. Diffusion coefficients determined from different expressions in terms of currents and velocity correlations agree in the limit of large systems. Furthermore, they apply to arbitrarily small local regions, making them readily applicable to nanoscale and inhomogeneous systems where knowledge of D-l is important.

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