Journal article
Effect of molecular packing and hydrogen bonding on the properties of epoxy-amido amine systems
Computational materials science, v 169, 109082
Nov 2019
Abstract
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•Molecular packing was quantified based on void fraction and volume fractions of the molecular constituents.•Calculations from free volume and Voronoi tessellation indicate that excluded volume influences the glassy state thermal expansion coefficients.•Predictions from free volume theory do not agree with the experimental trend in the diffusivity observed in these systems.•Concentration of hydrogen bonds in thermosets correlates with experimental solubility, permeability and diffusivity of water.
Molecular packing and hydrogen bonding have been hypothesized to affect a number of properties of epoxy-amido amine thermosets. However, these correlations have not been verified extensively and a molecular level rationale for the hypotheses is lacking. In the present work, molecular dynamics simulation is used to explore correlations relating void fractions, volume fractions and hydrogen bonding to the properties of epoxy-amido amine thermosets of varying alkyl chain compositions. Properties considered here include density, thermal expansion coefficients, glass transition temperature, Young’s modulus, solubility, diffusivity and permeability of water. Simulation results indicate that void fraction has no direct bearing on these properties. The hydrogen bonding in these thermosets has been shown to correlate with solubility, diffusivity and permeability of water but however does not affect the density, glass transition temperature, Young’s modulus or the thermal expansion coefficients. The reasoning for the correlations reported herein provide a fundamental understanding of the relationship between the properties and the molecular structure of the thermoset.
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Details
- Title
- Effect of molecular packing and hydrogen bonding on the properties of epoxy-amido amine systems
- Creators
- Arun SrikanthCameron F Abrams
- Publication Details
- Computational materials science, v 169, 109082
- Publisher
- Elsevier
- Resource Type
- Journal article
- Language
- English
- Academic Unit
- Chemical and Biological Engineering
- Web of Science ID
- WOS:000483683900017
- Scopus ID
- 2-s2.0-85067895618
- Other Identifier
- 991014969878104721
InCites Highlights
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- Web of Science research areas
- Materials Science, Multidisciplinary