Characterization of Composition-Dependent Maxwell–Stefan Diffusivities in Mixtures of Polydimethylsiloxane, Nerve Agent VX, and Methanol
| Autor: | Brent A. Mantooth, Mark J. Varady, Thomas P. Pearl, Stefan Bringuier |
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| Rok vydání: | 2017 |
| Předmět: |
Polydimethylsiloxane
Composition dependence Chemistry General Chemical Engineering Thermodynamics 02 engineering and technology General Chemistry Composition (combinatorics) 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences Industrial and Manufacturing Engineering 0104 chemical sciences Characterization (materials science) Molecular dynamics chemistry.chemical_compound medicine Organic chemistry Methanol 0210 nano-technology Ternary operation Nerve agent medicine.drug |
| Zdroj: | Industrial & Engineering Chemistry Research. 56:3713-3725 |
| ISSN: | 1520-5045 0888-5885 |
| Popis: | The composition-dependent self- and Maxwell–Stefan (MS) diffusivities of binary and ternary mixtures consisting of polydimethylsiloxane (PDMS), nerve agent O-ethyl S-[2(diisopropylamino) ethyl] methylphosphonothioate (VX), and methanol are investigated using equilibrium molecular dynamics (MD) simulations. The intention of these simulations is to provide insight into mass transport characteristics that are crucial in the decontamination of hazardous chemicals absorbed in polymeric materials. We find that in some mixtures the self-diffusivities have appreciable composition dependence. In the case of the MS diffusivities, we have compared the MD-calculated quantities to the Darken and Vignes models for composition-dependent MS diffusivities. We observe that in binary and ternary mixtures the MS diffusivities display composition dependence and in some cases agree with the models. The composition dependence is analyzed in terms of structural changes for dilute and concentrated mixtures, and we observe that as... |
| Databáze: | OpenAIRE |
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