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On Molecular Modelling and Continuum Concepts

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Abstract

Continuum concepts and field values are related to local (scale-dependent) spacetime atomistic averages. Spatial averaging is effected by both weighting function and cellular localisation procedures, and resulting forms of linear momentum balance are compared. The former yields a local balance directly, with several candidate interaction stress fields. The latter results in a global balance involving a traction field expressible in terms of an interaction stress tensor field. In both approaches the Cauchy stress incorporates distinct interaction and thermokinetic contributions. Inter alia are addressed physically-distinguished choices of weighting function; the scale-dependence of the boundary of a body, its motion and material points thereof; physical interpretations of various candidate interaction stress tensors; temporal averaging and material systems whose content changes with time; and the possible relevance of the latter to investigating a molecular context for configurational forces.

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References

  1. Kirkwood, J.G.: The statistical mechanical theory of transport processes I. General theory. J. Chem. Phys. 14, 180–201 (1946)

    Article  ADS  Google Scholar 

  2. Irving, J.H., Kirkwood, J.G.: The statistical mechanical theory of transport processes IV. The equations of hydrodynamics. J. Chem. Phys. 18, 817–829 (1950)

    Article  MathSciNet  ADS  Google Scholar 

  3. Murdoch, A.I., Bedeaux, D.: On the physical interpretation of fields in continuum mechanics. Int. J. Eng. Sci. 31, 1345–1373 (1993)

    Article  MATH  MathSciNet  Google Scholar 

  4. Noll, W.: Der Herleitung der Grundgleichungen der Thermomechanik der Kontinua aus der statistischen Mechanik. J. Ration. Mech. Anal. 4, 627–646 (1955)

    MathSciNet  Google Scholar 

  5. Pitteri, M.: Continuum equations of balance in classical statistical mechanics. Arch. Ration. Mech. Anal. 94, 291–305 (1986)

    Article  MATH  MathSciNet  Google Scholar 

  6. Murdoch, A.I.: A corpuscular approach to continuum mechanics: basic considerations. Arch. Ration. Mech. Anal. 88, 291–321 (1985)

    Article  MATH  MathSciNet  Google Scholar 

  7. Hardy, R.J.: Formulas for determining local properties in molecular-dynamics simulations: shock waves. J. Chem. Phys. 76, 622–629 (1982)

    Article  ADS  Google Scholar 

  8. Murdoch, A.I., Bedeaux, D.: Continuum equations of balance via weighted averages of microscopic quantities. Proc. R. Soc. Lond. A 445, 157–179 (1994)

    Article  MathSciNet  ADS  Google Scholar 

  9. Mazur, P., Nijboer, B.R.A.: On the statistical mechanics of matter in an electromagnetic field. Physica XIX, 971–986 (1953)

    Article  MathSciNet  ADS  Google Scholar 

  10. Murdoch, A.I.: Some primitive concepts in continuum mechanics regarded in terms of objective space-time molecular averaging: the key rôle played by inertial observers. J. Elast. 84, 69–97 (2006)

    Article  MATH  MathSciNet  Google Scholar 

  11. Truesdell, C., Noll, W.: The non-linear field theories of mechanics. In: Flügge, S. (ed.) Handbuch der Physik, vol. III/3. Springer, Berlin (1965)

    Google Scholar 

  12. Murdoch, A.I.: A critique of atomistic definitions of the stress tensor. J. Elast. 88, 113–140 (2007)

    Article  MATH  MathSciNet  Google Scholar 

  13. Root, S., Hardy, R.J., Swanson, D.R.: Continuum predictions from molecular dynamics simulations: shock waves. J. Chem. Phys. 118, 3161–3165 (2003)

    Article  ADS  Google Scholar 

  14. Friedman, A.: Foundations of Modern Analysis. Holt, Rinehart and Winston, New York (1970)

    MATH  Google Scholar 

  15. Murdoch, A.I., Kubik, J.: On the continuum modelling of porous media containing fluid: a molecular viewpoint with particular attention to scale. Transp. Porous Media 19, 157–197 (1995)

    Article  Google Scholar 

  16. Murdoch, A.I., Hassanizadeh, S.M.: Macroscale balance relations for bulk, interfacial and common line systems in multiphase flows through porous media on the basis of molecular considerations. Int. J. Multiph. Flow 28, 1091–1123 (2002)

    Article  MATH  Google Scholar 

  17. Brush, S.G.: The Kind of Motion We Call Heat. North-Holland, Amsterdam (1986)

    Google Scholar 

  18. Ohanian, H.C.: Physics, vol. 1. Norton, New York (1985)

    Google Scholar 

  19. Murdoch, A.I.: On the microscopic interpretation of stress and couple stress. J. Elast. 71, 105–131 (2003)

    Article  MATH  MathSciNet  Google Scholar 

  20. Murdoch, A.I.: On time-dependent material systems. Int. J. Eng. Sci. 38, 429–452 (2000)

    Article  MathSciNet  Google Scholar 

  21. Murdoch, A.I.: Foundations of Continuum Modelling: A Microscopic Perspective with Applications. AMAS Lecture Notes 7. Institute of Fundamental Technological Research, Polish Academy of Sciences, Warsaw (2003)

    Google Scholar 

  22. Murdoch, A.I.: The motivation of continuum concepts and relations from discrete considerations. Q. J. Mech. Appl. Math. 36, 163–187 (1983)

    Article  MATH  MathSciNet  Google Scholar 

  23. Murdoch, A.I.: On the relationship between balance relations for generalised continua and molecular behaviour. Int. J. Eng. Sci. 25, 883–914 (1987)

    Article  MATH  Google Scholar 

  24. Kröner, E.: Statistical Continuum Mechanics. CISM Course and Lecture Series, no. 92. Springer, Vienna (1971)

    Google Scholar 

  25. Paterson, A.R.: A First Course in Fluid Dynamics. Cambridge Univ. Press, Cambridge (1983)

    MATH  Google Scholar 

  26. Murdoch, A.I.: A scale-dependent model of the boundary of a solid body. Int. J. Eng. Sci. 33, 803–813 (1995)

    Article  MATH  MathSciNet  Google Scholar 

  27. Murdoch, A.I.: Some fundamental aspects of surface modelling. J. Elast. 80, 33–52 (2005)

    Article  MATH  MathSciNet  Google Scholar 

  28. Maugin, G.: Material Inhomogeneities in Elasticity. Chapman & Hall, London (1993)

    MATH  Google Scholar 

  29. Gurtin, M.E.: Configurational Forces as Basic Concepts of Continuum Mechanics. Springer, Berlin (1999)

    Google Scholar 

  30. Goddard, J.D.: Microstructural origins of continuum stress fields—A brief history and some unresolved issues. In: De Kee, D., Kaloni, P.N. (eds.) Recent Developments in Structured Continua. Pitman Research Notes in Mathematics, vol. 143. Longman, London (1986)

    Google Scholar 

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Murdoch, A.I. On Molecular Modelling and Continuum Concepts. J Elast 100, 33–61 (2010). https://doi.org/10.1007/s10659-010-9248-7

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