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Simulation of imprinted emulsion prepolymerization mixtures

: Olsson, Gustaf D.; Niedergall, Klaus; Bach, Monika; Karlsson, Björn C.G.; Tovar, Günter; Nicholls, Ian A.


Polymer Journal 47 (2015), No.12, pp.827-830
ISSN: 0032-3896
Journal Article
Fraunhofer IGB ()

A study was conducted to develop protocols for and evaluate the use of all-atom full system molecular dynamic (MD) simulations of emulsion systems in the development of molecularly imprinted polymers (MIPs). It reported the use of all-component MD studies to simulate and evaluate MIP mini-emulsion prepolymerization mixtures, including the mixtures used in the synthesis of a series of MIP-nanoparticles (MIP-NPs). The insights gained were correlated to the colloidal stability and NP physical characteristics and to the template rebinding capacity.