1-Butanol absorption in poly(styrene-divinylbenzene) ion exchange resins for catalysis

摘要: The swelling behaviour of poly(styrene-co-divinylbenzene), P(S-DVB), ion exchange resins in 1-butanol (BuOH) has been studied by means atomistic classical molecular dynamics simulations (MD). topological characteristics reported for the resin dry state, which exhibited complex internal loops (macropores), were considered starting models used to examine induced BuOH contents ranging from 10% 50% w/w. Experimental measurements using a laser diffraction particle size analyzer indicate that causes volume variation with respect 21%. According MD simulations, such increment corresponds absorption 31–32% w/w, is excellent agreement indirect experimental estimation (i.e. 31% w/w). Simulations reveal that, independently content BuOH, density swelled higher than resin, evidencing alcohol provokes important structural changes polymeric matrix. Thus, molecules cause collapse macropores when ≤20% In contrast, concentration close value (∼30% w/w), P(S-DVB) chains remain separated pores faciliting access reactants reaction centers. On other hand, evaluation both bonding and non-bonding interactions indicates mixing energy most contribution into resin. Overall, results displayed this work represent point theoretical study catalytic conversion di-n-butyl ether sophisticated electronic methods.