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1-Butanol absorption in poly(styrene-divinylbenzene) ion exchange resins for catalysis
- Source :
- Recercat. Dipósit de la Recerca de Catalunya, instname, Dipòsit Digital de la UB, Universidad de Barcelona, Soft Matter, r-IIS La Fe. Repositorio Institucional de Producción Científica del Instituto de Investigación Sanitaria La Fe, UPCommons. Portal del coneixement obert de la UPC, Universitat Politècnica de Catalunya (UPC)
- Publication Year :
- 2015
-
Abstract
- The swelling behaviour of poly(styrene-co-divinylbenzene), P(S-DVB), ion exchange resins in 1-butanol (BuOH) has been studied by means of atomistic classical molecular dynamics simulations (MD). The topological characteristics reported for the resin in the dry state, which exhibited complex internal loops (macropores), were considered for the starting models used to examine the swelling induced by BuOH contents ranging from 10% to 50% w/w. Experimental measurements using a laser diffraction particle size analyzer indicate that swelling causes a volume variation with respect to the dry resin of 21%. According to MD simulations, such a volume increment corresponds to a BuOH absorption of 31-32% w/w, which is in excellent agreement with the indirect experimental estimation (i.e. 31% w/w). Simulations reveal that, independently of the content of BuOH, the density of the swelled resin is higher than that of the dry resin, evidencing that the alcohol provokes important structural changes in the polymeric matrix. Thus, BuOH molecules cause a collapse of the resin macropores when the content of alcohol is
- Subjects :
- Analytical chemistry
Molecular Dynamics Simulation
Bescanvi iònic
molecular simulation
Dinàmica molecular -- Simulació per ordinador
Catalysis
Styrene
chemistry.chemical_compound
sulfonated poly(styrene-co-divinylbenzene)
Adsorption
Enginyeria química [Àrees temàtiques de la UPC]
1-Butanol
Catàlisi
Polymer chemistry
morphology
medicine
Alcohol butílic
Ion-exchange resin
particle mesh ewald
Aqueous solution
Chemistry
Butanol
n-butyl ether
styrene-divinylbenzene copolymer
aqueous-solutions
General Chemistry
dynamics
Condensed Matter Physics
Divinylbenzene
Molecular dynamics--Computer simulation
Ion exchange resins
adsorption
Polystyrenes
acid
Ion Exchange Resins
Absorption (chemistry)
Swelling
medicine.symptom
Ion exchange
Subjects
Details
- ISSN :
- 17446848 and 1744683X
- Volume :
- 11
- Issue :
- 47
- Database :
- OpenAIRE
- Journal :
- Soft matter
- Accession number :
- edsair.doi.dedup.....3f234f73b6d03d32ebbed0641642799c