DOI: 10.1063/1.1370958. Isotropic tensile strength of molecular glasses

Isotropic tensile strength of molecular glasses

10.1063/1.1370958

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

The relationship between the bulk density and pressure of configurations corresponding to local minima on the potential energy surface of molecular models of ethane, n-pentane, and cyclopentane (the equation of state of their energy landscape) has been explored. Like simpler, atomic fluids, these systems exhibit a limiting bulk density below which minimum energy configurations are no longer spatially homogeneous, but consist instead of a locally dense fraction and large, system-spanning voids. In the case of n-pentane, the sampling of the minima on the energy landscape was found to depend strongly on temperature, due to changing Boltzmann factors associated with the different conformers in the liquid. The pressures of the minimum energy configurations, in contrast, were found to be essentially independent of the liquid temperature in all cases. The highest amount of isotropic tension (negative pressure) that minimum energy configurations can sustain is reached at the limiting densities, and is of similar magnitude (approximately 250 MPa) for all three model substances. Crystalline configurations of ethane and n-pentane, in contrast, were found to exhibit higher isotropic tensile strength than their amorphous counterparts. A pronounced segregation of end groups on the boundary of large voids was observed in the minimum energy configurations of low bulk density pentane.

Bibliography

Utz, M., Debenedetti, P. G., & Stillinger, F. H. (2001). Isotropic tensile strength of molecular glasses. The Journal of Chemical Physics, 114(22), 10049â10057.

Authors 3

Marcel Utz (first)
Pablo G. Debenedetti (additional)
Frank H. Stillinger (additional)

References 20 Referenced 20

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{'key': '2024020519340648200_r6'}
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Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 10:17 a.m.)
Deposited	1 year, 6 months ago (Feb. 5, 2024, 3:38 p.m.)
Indexed	1 year, 6 months ago (Feb. 7, 2024, 2:11 p.m.)
Issued	24 years, 2 months ago (June 8, 2001)
Published	24 years, 2 months ago (June 8, 2001)
Published Print	24 years, 2 months ago (June 8, 2001)

Funders 0

None

BibTeX

@article{Utz_2001, title={Isotropic tensile strength of molecular glasses}, volume={114}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1370958}, DOI={10.1063/1.1370958}, number={22}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Utz, Marcel and Debenedetti, Pablo G. and Stillinger, Frank H.}, year={2001}, month=jun, pages={10049–10057} }

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