Detail publikačního výsledku
Molecular modelling of polybutadienes miscibility
PEKAŘ, M., ROUPEC, M.
Original Title
Molecular modelling of polybutadienes miscibility
English Title
Molecular modelling of polybutadienes miscibility
Type
Paper in proceedings (conference paper)
Original Abstract
Contribution reviews main results and, particularly, main problems encountered in molecular modelling of poylbutadienes miscibility. At this stage, it should be stated, that no methodology can be used as a priori miscibility predictor. Results of computations are usually very sensitive to the structure of selected molecular model and underlying parameters and must be compared with corresponding experiments to find best model and parameter set for particular mixture. Thus the methods employed can currently be used only for interpretation of experimental results.
English abstract
Contribution reviews main results and, particularly, main problems encountered in molecular modelling of poylbutadienes miscibility. At this stage, it should be stated, that no methodology can be used as a priori miscibility predictor. Results of computations are usually very sensitive to the structure of selected molecular model and underlying parameters and must be compared with corresponding experiments to find best model and parameter set for particular mixture. Thus the methods employed can currently be used only for interpretation of experimental results.
Keywords
miscibility, molecular modelling, physical chemistry, polybutadiene
Key words in English
miscibility, molecular modelling, physical chemistry, polybutadiene
Authors
PEKAŘ, M., ROUPEC, M.
Released
01.01.2002
Publisher
Asociace českých chemických společností
Book
Chemické listy, Symposia
ISBN
0009-2770
Periodical
CHEMICKE LISTY
Volume
96
Number
S
State
Czech Republic
Pages from
S51
Pages count
1
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