Molecular dynamics with coupling to an external bath

by J. M. Yeomans, Richard M Jendrejack, Eileen T Dimalanta, David C Schwartz, Michael D Graham, Juan J de Pablo, P Pincus, E. Y. Chan, Kevin M. Phillips, Jonathan W. Larson, Gregory R. Yantz, Christina M. D'Antoni, Michael V. Gallo, Kimberly a. Gillis, Nuno M. Goncalves, Lori a. Neely, Steven R. Gullans, Rudolf Gilmanshin, Dominique Thévenin, Gábor Janiga, О В Андреева, И Е Обыкновенная, Donald L. Ermak, J. a. McCammon, H J C Berendsen, J P M Postma, W F van Gunsteren, a DiNola, J R Haak show all authors
Physical review letters ()
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Abstract

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.

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