Title: Physical foundation and consistent formulation of atomic-level fluxes in transport processes

Journal Article · · Physical Review E
 [1];  [2]
  1. Univ. of Florida, Gainesville, FL (United States). Dept. of Mechanical and Aerospace Engineering; University of Florida
  2. Univ. of Florida, Gainesville, FL (United States). Dept. of Mechanical and Aerospace Engineering
+ Show Author Affiliations

Irving and Kirkwood derived the transport equations from the principles of classical statistical mechanics using the Dirac delta to define local densities. Thereby, formulas for fluxes were obtained in terms of molecular variables. The Irving and Kirkwood formalism has inspired numerous formulations. Many of the later developments, however, considered it more rigorous to replace the Dirac delta with a continuous volume-weighted averaging function and subsequently defined fluxes as a volume density. Although these volume-averaged flux formulas have dominated the literature for decades and are widely implemented in popular molecular dynamics (MD) software, they are a departure from the well-established physical concept of fluxes. We review the historical developments that led to the unified physical concept of fluxes for transport phenomena. We then use MD simulations to show that these popular flux formulas conserve neither momentum nor energy, nor do they produce fluxes that are consistent with their physical definitions. We also use two different approaches to derive fluxes for general many-body potentials. The results of the formulation show that atomistic formulas for fluxes can be fully consistent with the physical definitions of fluxes and conservation laws.

Research Organization:
Univ. of Florida, Gainesville, FL (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Grant/Contract Number:
SC0006539
OSTI ID:
1481908
Journal Information:
Physical Review E, Journal Name: Physical Review E Journal Issue: 5 Vol. 98; ISSN 2470-0045
Publisher:
American Physical Society (APS)Copyright Statement
Country of Publication:
United States
Language:
English

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74 ATOMIC AND MOLECULAR PHYSICS
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