Sorption and Diffusion of Water Vapor and Carbon Dioxide in Sulfonated Polyaniline as Chemical Sensing Materials
A hybrid quantum mechanics (QM)/molecular dynamics (MD) simulation is performed to investigate the effect of an ionizable group (–SO3−Na+) on polyaniline as gas sensing materials. Polymers considered for this work include emeraldine base of polyaniline (EB-PANI) and its derivatives (Na-SPANI (I), (I...
| Main Authors: | , , , , , , |
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| Format: | Online |
| Language: | English |
| Published: |
MDPI
2016
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| Online Access: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4883297/ |