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Molecular dynamics with coupling to an external bath

Yeomans J, Jendrejack R, Dimalanta E, Schwartz D, Graham M, de Pablo J, Pincus P, Chan E, Phillips K, Larson J, Yantz G, D'Antoni C, Gallo M, Gillis K, Goncalves N, Neely L, Gullans S, Gilmanshin R, Thévenin D, Janiga G, Андреева О, Обыкновенная И, Ermak D, McCammon J, Berendsen H, Postma J, van Gunsteren W, DiNola A, Haak J ...see all

Physical review letters, vol. 33, issue 1 (2003) pp. 159-184

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The renormalized elastic theory for isolated flexible polymers developed by P. G. deGennes (1976) is extended to include strong elongation with Z/RF >>1 (Z = av. end-to-end length under uniform tension, RF is the excluded vol. Flory radius of a free coil). In this regime the elastic restoring force is nonlinear in distortion and varies with Z1.5 in 3 dimensions. The consequences of this behavior are discussed in relation to coil-stretch transition in strong shear flow and to elastic neutron scattering.

Author-supplied keywords

  • Chains (coil-stretch transition of
  • Complex fluids
  • Computational Fluid Dynamics (CFD)
  • Evolutionary algorithms
  • Genetic algorithms
  • Gradient-based methods
  • Industrial applications
  • Lattice Boltzmann
  • Mesoscale simulations
  • Numerical optimization
  • Optimization CFD
  • Polymers Role: PRP (Properties) (excluded vol. of
  • Simplexe
  • Volume (excluded
  • coil stretch transition polymer
  • e
  • neutron scattering polymer stretching
  • of polymers
  • polymer stretching excluded vol
  • stretching in relat

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  • J. M. Yeomans

  • Richard M Jendrejack

  • Eileen T Dimalanta

  • David C Schwartz

  • Michael D Graham

  • Juan J de Pablo

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