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Lee, Seung Geol
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Distribution and Diffusion of Water in Model Epoxy Molding Compound: Molecular Dynamics Simulation Approach

Author(s)
Lee, Seung GeolJang, Seung SoonKim, JongmanKim, Gene
Issued Date
2010-05
DOI
10.1109/TADVP.2009.2033570
URI
https://scholarworks.unist.ac.kr/handle/201301/81893
Citation
IEEE TRANSACTIONS ON ADVANCED PACKAGING, v.33, no.2, pp.333 - 339
Abstract
The distribution and diffusion of water with various water content in a fully crosslinked epoxy molding compound was simulated using a parallel full-atomistic molecular dynamics simulation method. We found that the free volume is 5.1%, 4.4%, and 4.0% of the total system volume at 0 wt%, 4 wt%, and 7 wt% of water content, respectively, accommodating the absorbed water molecules, where the molecules are distributed throughout the system. The hydrophilic groups of the epoxy molding compound ( such as tertiary amine groups and hydroxyl groups) are uniformly distributed through the system: the average distance between the amine groups is similar to 9.5 angstrom and that between the hydroxyl groups is 3.8-7.2 angstrom. The water molecules are distributed in proximity to these hydrophilic groups. By counting the number of these water molecules nearby the functional groups, we found that on average, each amine group has 2.47 and 3.86 water molecules, and each hydroxyl group has 0.61 and 0.85 water molecules at 4 wt% and 7 wt% water content, respectively. The water diffusion proceeds via the hopping mechanism and is enhanced with increasing water content: 0.1690 x 10(-6) cm(2)/s for 4 wt% water content and 0.2065 x 10(-6) cm(2)/s for 7 wt% water content.
Publisher
IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC
ISSN
1521-3323
Keyword (Author)
Diffusionepoxyepoxy molding compound (EMC)molecular dynamicspackagingsimulationwater absorption
Keyword
NANOPHASE-SEGREGATIONTRANSPORT-PROPERTIESCOMPUTER-SIMULATIONMONOMERIC SEQUENCEADHESIVE JOINTSMOISTUREMONOLAYERSINTERFACEDENDRIMERAU(111)

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