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Calculation of elastic properties of...

Ibrahim, Noelle R.

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Calculation of elastic properties of semiflexible polymers based on the quantum rotor isomorphism.

紀錄類型:	書目-電子資源 : Monograph/item
正題名/作者:	Calculation of elastic properties of semiflexible polymers based on the quantum rotor isomorphism./
作者:	Ibrahim, Noelle R.
面頁冊數:	136 p.
附註:	Source: Dissertation Abstracts International, Volume: 66-12, Section: B, page: 6700.
Contained By:	Dissertation Abstracts International66-12B.
標題:	Physics, Molecular. -
電子資源:	http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=3199558
ISBN:	9780542462528

Calculation of elastic properties of semiflexible polymers based on the quantum rotor isomorphism.
Ibrahim, Noelle R.

Calculation of elastic properties of semiflexible polymers based on the quantum rotor isomorphism. - 136 p.

Source: Dissertation Abstracts International, Volume: 66-12, Section: B, page: 6700.

Thesis (Ph.D.)--Columbia University, 2006.

The flexibility of semiflexible polymers with sizes between one-third to ten bend persistence lengths is examined within the worm-like chain model. It is found that the model predicts an asymmetric force-extension relation for short semiflexible polymers, in agreement with other calculations using a different numerical method. The expression for the tangent vector profile is derived from the Gibbs free energy of the polymer. Newly predicted is a central region of long-range order in which fluctuations in the orientation of the tangent to the polymer backbone have constant average amplitude, when a force within a characteristic range is applied to the polymer endpoint. Also newly predicted is that the amplitude of the fluctuations present in short polymers depends on the length of the polymer. A similar phenomenon is found for the average spin along the length of one-dimensional Ising magnets of different sizes for applied magnetic fields in a characteristic range. A comparison of the mathematical form of the worm-like chain and the Ising magnet is presented. A new numerical method for the calculation of equilibrium properties of semiflexible polymers, based on the quantum rotor isomorphism, is described in detail. The derivation of the isomorphism is included. The Path Integral Monte Carlo method used for simulations of quantum rotors is explained and the adaptations required to treat the polymer are described. Numerical estimators for the extension and tangent vector profile of the polymer are derived and the results of convergence studies are presented.

ISBN: 9780542462528Subjects--Topical Terms:

1018648
Physics, Molecular.

Calculation of elastic properties of semiflexible polymers based on the quantum rotor isomorphism.
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245 1 0 $a Calculation of elastic properties of semiflexible polymers based on the quantum rotor isomorphism.
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500 $a Source: Dissertation Abstracts International, Volume: 66-12, Section: B, page: 6700.
500 $a Sponsor: Bruce Berne.
502 $a Thesis (Ph.D.)--Columbia University, 2006.
520 $a The flexibility of semiflexible polymers with sizes between one-third to ten bend persistence lengths is examined within the worm-like chain model. It is found that the model predicts an asymmetric force-extension relation for short semiflexible polymers, in agreement with other calculations using a different numerical method. The expression for the tangent vector profile is derived from the Gibbs free energy of the polymer. Newly predicted is a central region of long-range order in which fluctuations in the orientation of the tangent to the polymer backbone have constant average amplitude, when a force within a characteristic range is applied to the polymer endpoint. Also newly predicted is that the amplitude of the fluctuations present in short polymers depends on the length of the polymer. A similar phenomenon is found for the average spin along the length of one-dimensional Ising magnets of different sizes for applied magnetic fields in a characteristic range. A comparison of the mathematical form of the worm-like chain and the Ising magnet is presented. A new numerical method for the calculation of equilibrium properties of semiflexible polymers, based on the quantum rotor isomorphism, is described in detail. The derivation of the isomorphism is included. The Path Integral Monte Carlo method used for simulations of quantum rotors is explained and the adaptations required to treat the polymer are described. Numerical estimators for the extension and tangent vector profile of the polymer are derived and the results of convergence studies are presented.
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