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Title:
METHOD FOR PREDICTING MOLECULAR STRUCTURE
Document Type and Number:
Japanese Patent JP2006282929
Kind Code:
A
Abstract:

To provide a method for producing a trial structure so that an appropriate molecular structure model can rapidly be obtained upon conducting an amorphous net-work polymer modeling by a trial and error research.

The method is provided with a step S2 comprising optimizing each structure of polymer fragments, a step S3 comprising producing a random space configuration of the fragments by a molecular dynamic method, a step S4-1 comprising bonding tentatively the fragments having the space configuration by a chemical bondage, a step S4-2 comprising exchanging two pairs of bound atoms among the fragment bindings so that the net-work is modified into one having no interwoven structure, a step S5 comprising conducting optimizing and a molecular dynamic calculation on the net-work, a step S6 comprising selecting from the above obtained trial structures one containing appropriate values of micro structure parameters as a molecular structure model, and a step S7 comprising selecting an appropriate molecular structure model under the conditions of capable of reproducing experimental physical constants.


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Inventors:
ONO TAKAHISA
TAJIMA NOBUO
HAMADA TOMOYUKI
INOUE MINORU
HANESAKA SATOSHI
SUGIMORI YOSHIAKI
MIYAZAWA KAZUHIRO
Application Number:
JP2005107361A
Publication Date:
October 19, 2006
Filing Date:
April 04, 2005
Export Citation:
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Assignee:
TAIYO NIPPON SANSO CORP
NAT INST FOR MATERIALS SCIENCE
International Classes:
C08G85/00; B82Y30/00; B82Y40/00; G06F19/00
Domestic Patent References:
JPH09127030A1997-05-16
JPH09223166A1997-08-26
JP2005032058A2005-02-03
JP2004287812A2004-10-14
JP2004192275A2004-07-08
JP2003317118A2003-11-07
JP2003272980A2003-09-26
JP2003106989A2003-04-09
JP2003213003A2003-07-30
JP2006072578A2006-03-16
JP2006028038A2006-02-02
JP2003012566A2003-01-15
JP2002189978A2002-07-05
JP2003105090A2003-04-09
JP2004527027A2004-09-02
JP2003528288A2003-09-24
JP2005524129A2005-08-11
JPH09127030A1997-05-16
JPH09223166A1997-08-26
JP2005032058A2005-02-03
JP2004287812A2004-10-14
JP2004192275A2004-07-08
JP2003317118A2003-11-07
JP2003272980A2003-09-26
JP2003106989A2003-04-09
JP2003213003A2003-07-30
JP2006072578A2006-03-16
JP2006028038A2006-02-02
JP2003012566A2003-01-15
JP2002189978A2002-07-05
JP2003105090A2003-04-09
JP2004527027A2004-09-02
JP2003528288A2003-09-24
JP2005524129A2005-08-11
Foreign References:
WO1997006496A11997-02-20
WO1997006496A11997-02-20
Attorney, Agent or Firm:
Masatake Shiga
Tadashi Takahashi
Takashi Watanabe
Masakazu Aoyama
Suzuki Mitsuyoshi
Kazuya Nishi
Yasuhiko Murayama



 
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