2002
DOI: 10.1002/qua.10121
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Ab initio calculation of the Young's modulus of α‐polyamides

Abstract: ABSTRACT:In earlier works the supermolecule model has been applied to the calculation of the Young's modulus of crystalline polyethylene and polyamide-6. In the supermolecule model a crystalline polymer is represented as a single finite chain divided into a head, body, and tail part. The body contains a number of monomer units and is representative for a polymer chain. In this article, this model has been used to study the geometric properties and the elastic moduli of the ␣ form of other polyamides: polyamide… Show more

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Cited by 11 publications
(8 citation statements)
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“…From the Young's modulus of the models with an increasing number of polyamide‐6 units in their body, the value for an infinite chain can be extrapolated 13 using In Eq. (2) k 1 and k 2 are the spring constants of the head and body of the chain, whereas l 1 and l 2 are the corresponding lengths.…”
Section: Computational Methods and Modelsmentioning
confidence: 99%
“…From the Young's modulus of the models with an increasing number of polyamide‐6 units in their body, the value for an infinite chain can be extrapolated 13 using In Eq. (2) k 1 and k 2 are the spring constants of the head and body of the chain, whereas l 1 and l 2 are the corresponding lengths.…”
Section: Computational Methods and Modelsmentioning
confidence: 99%
“…The authors chose such a model based upon the FTIR results, geometry considerations of the deformation process, and the fact that the N-H---O angle has not been determined experimentally, while simulations utilizing model compounds have produced a wide range of angles from 175°to 106°. 9,44,45 The N-H---O distance before deformation is calculated to be 2.959 Å, in good agreement with simulations 8 and the 2.98 Å reported by Malta et al 46 but shorter than the 2.81 Å reported by Holmes et al 25 By making use of the NH stretching frequencies at subsequent stresses as input to calculate the N-H---O distance, we obtain Figure 13a, which shows the fractional change of the N-H---O distance vs the NH frequency shift The graph is linear over the entire range of frequency shifts, showing that the length change is very small, and it is possible to correlate the frequency shifts directly with changes in the hydrogen bond length. The fractional change in N-H---O length is small compared to the macroscopic strain experienced by the film.…”
Section: Nh Stretching Mode In Deuterated Rmentioning
confidence: 99%
“…5 The modulii of the amorphous regions have been studied by Prevorsek et al 6 There have also been computational evaluations of the modulii of the crystalline regions. [7][8][9] Extensive literature also exists for large strain studies of nylon-6. Plastic deformation mechanisms have been studied by Galeski et al, [10][11][12] and Lin and Argon have established the principal slip planes under plastic deformation.…”
Section: Introductionmentioning
confidence: 99%
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“…In Table I the Young's modulus is given for the polyamides as a function of the number of monomers present in the body. The results from the previous article on PA‐6 6 have also been included. To ensure that the direction of the elongation is parallel with the polyamide chain axis, the fixed atoms need to be separated by an odd number of atoms.…”
Section: Resultsmentioning
confidence: 99%