ISSN:
1435-1536
Keywords:
Computer program
;
Debye temperature
;
heat capacity
;
linear macromolecules
;
skeletal vibration
;
Tarasov equation
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
,
Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
Notes:
Abstract Automatic computer programs are developed to calculate one- two-, and three-dimensional Debye functions. Prior tables of these functions are critically reviewed. Also, strategies are derived to calculate Debye temperatures from heat capacities. Both, simple three-dimensional Debye analyses and Tarasov analyses were carried out on 35 linear macromolecules. The experimental heat capacities for these analyses were collected in the ATHAS data bank. It is shown that the skeletal heat capacity of linear macromolecules is often best represented by only two vibrations per chain atom. For most of the all-carbon chain macromolecules the intramolecular skeletal heat capacity can be given by Cvs=D1[520 (28/MW)1/2] whereMW is the molecular mass andD 1 represents the one-dimensional Debye function. Polyoxides show a higher intramolecular theta temperature, but a lower intermolecular theta temperature. Double bonds and phenylene groups in the chain increase the intramolecular theta temperature.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF01447670
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