Molecular dynamics study of competing hydrogen bonding interactions in multicomponent diffusion in polyurethanes
| Autor: | Robert H. Lambeth, Thomas P. Pearl, Jerry B. Cabalo, Stefan Bringuier, Brent A. Mantooth, Craig Knox, Mark J. Varady |
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| Rok vydání: | 2018 |
| Předmět: |
chemistry.chemical_classification
Materials science Polymers and Plastics Hydrogen bond Organic Chemistry Thermodynamics 02 engineering and technology Polymer 010402 general chemistry 021001 nanoscience & nanotechnology Thermal diffusivity 01 natural sciences 0104 chemical sciences Solvent Molecular dynamics chemistry.chemical_compound Penetrant (mechanical electrical or structural) chemistry Materials Chemistry 0210 nano-technology Ternary operation Polyurethane |
| Zdroj: | Polymer. 140:140-149 |
| ISSN: | 0032-3861 |
| Popis: | Understanding multicomponent diffusion in polymers on the molecular-scale could lead to optimization of many practical processes. One important example is the removal of a toxic chemical (penetrant) from polyurethanes, which serve as the binder in many coatings technologies. This work is an equilibrium molecular dynamics (MD) study to characterize the molecular-scale hydrogen bonding (H-bonding) interactions in ternary penetrant, solvent, and polyurethane systems, and how these H-bonds influence the corresponding diffusivities. Homomorphic series of penetrant and solvent species in which molecular size and shape are kept constant while varying polarity or number of H-bonding sites are used to study the influence of hydrogen bond probability and strength on diffusivity. It is found that H-bonding between all species in the ternary mixture as well as penetrant-solvent collisions play a role in determining penetrant diffusivity. The findings provide insight into solvent selection criteria to increase the diffusivity of H-bonding penetrants that are absorbed in polyurethanes for extraction and decontamination applications. |
| Databáze: | OpenAIRE |
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