4.6 Article

Nonequilibrium Linear Response Theory: Application to Onsager-Stefan-Maxwell Diffusion

期刊

INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
卷 54, 期 16, 页码 4460-4467

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AMER CHEMICAL SOC
DOI: 10.1021/ie503875c

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资金

  1. U.S. National Science Foundation [CBET 1253544]
  2. Advanced Battery Materials Research (BMR) program of the U.S. Department of Energy
  3. Directorate For Engineering [1253544] Funding Source: National Science Foundation
  4. Div Of Chem, Bioeng, Env, & Transp Sys [1253544] Funding Source: National Science Foundation

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The original regression hypothesis of Onsager contains more physics than the fluctuation-dissipation theorem. A discrepancy in a prior derivation of the reciprocal relation for Stefan-Maxwell coefficients through fluctuation theory is resolved: Along with a demonstration of the correct reciprocal relation, it is shown how to use the regression hypothesis to analyze data from an equilibrium simulation and determine values of the transport coefficients.

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