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Electrospray deposition (ESD) has shown great promise for manufacturing micro- and nanostructured coatings at scale on versatile substrates with complex geometries. ESD exhibits a broad spectrum of morphologies depending upon the properties of spray fluids. Among them are nanowire forests or foams obtained via the in-air gelation of electrospray droplets formed from methylcellulose (MC) solutions. In this study, we explored MC ESD loaded with nanoparticles of various shapes and uncovered the effects of particle fillers on morphology evolution using coarse-grained simulations and physical experiments. Utilizing electrostatic dissipative particle dynamics, we modeled the electrohydrodynamic deformation of particle-laden MC droplets undergoing in-flight evaporation. The simulations quantitatively predict the suppression of droplet deformation as the size or concentration of spherical nanoparticles increases. While small particles can be readily encapsulated into the nanowire body, large particles can arrest nanowire formation. The model was extended to nanoparticles with complex topologies, showing MC nanowires emerging from particle edges and vertices due to curvature-enhanced electric stress. In all cases, strong agreements were found between simulation and experimental results. These results demonstrate the efficacy of the coarse-grained model in predicting the morphology evolution of electrosprayed droplets and lay the groundwork for employing MC nanowires for developing nanostructured composites.
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General-Purpose Coarse-Grained Toughened Thermoset Model for 44DDS/DGEBA/PES
The objective of this work is to predict the morphology and material properties of crosslinking polymers used in aerospace applications. We extend the open-source dybond plugin for HOOMD-Blue to implement a new coarse-grained model of reacting epoxy thermosets and use the 44DDS/DGEBA/PES system as a case study for calibration and validation. We parameterize the coarse-grained model from atomistic solubility data, calibrate reaction dynamics against experiments, and check for size-dependent artifacts. We validate model predictions by comparing glass transition temperatures measurements at arbitrary degree of cure, gel-points, and morphology predictions against experiments. We demonstrate for the first time in molecular simulations the cure-path dependence of toughened thermoset morphologies.
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- Award ID(s):
- 1835593
- PAR ID:
- 10296399
- Date Published:
- Journal Name:
- Polymers
- Volume:
- 12
- Issue:
- 11
- ISSN:
- 2073-4360
- Page Range / eLocation ID:
- 2547
- Format(s):
- Medium: X
- Sponsoring Org:
- National Science Foundation
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- Free Publicly Accessible Full Text
-
Accepted Manuscript1.0
- Journal Article:
- https://doi.org/10.3390/polym12112547
