METHOD OF ANALYZING MOLECULAR MOTION OF POLYMER COMPOUND AND ANALYSIS PROGRAM

WIPO Patent Application WO/2003/060777

A1

A method of analyzing the molecular motion of a polymer compound, wherein, based on a reptation theory, associated tube constituting elements for forming position coordinates, orientation vector, the number of monomers within tube constituting elements and entanglement are time−developed (S201) according to a Langevin equation over a unit time specified by an expression (3), for inter−tube constituting elements constituting respective polymers produced by coarse−graining the polymers of a polymer compound to be analyzed based on an inter−entanglement−point molecular weight, the number of monomers within tube constituting elements are time−developed (S202) according to expression (2), the number of monomers n at a tube constituting elements positioned at respective terminals of polymer is monitored, and associated tube constituting elements forming entanglement are changed according to expression (4).

MASUBUCHI YUICHI (JP)
MARRUCCI GIUSEPPE (IT)
IANNIRUBERTO GIOVANNI (IT)
GRECO FRANCESCO (IT)

PCT/JP2002/000125

July 24, 2003

January 11, 2002

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MASUBUCHI YUICHI (JP)
MARRUCCI GIUSEPPE (IT)
IANNIRUBERTO GIOVANNI (IT)
GRECO FRANCESCO (IT)

G06F17/50; G06F19/00; (IPC1-7): G06F17/50

MASUBUCHI Y. ET AL.: "Brownian simulations of a network of reptating primitive chains", JOURNAL OF CHEMICAL PHYSICS, vol. 115, no. 9, 1 September 2001 (2001-09-01), pages 4387 - 4394, XP002908548

Ichihara, Shunichi (Tokyo, JP)

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