(189ae) Dissipative Particle Dynamics Simulations of Reactant Transport through Multicompartment Micelle Nanoreactor

Lee, S., Georgia Institute of Technology
Jang, S. S., Georgia Institute of Technology
Hendrickson, K., Georgia Institute of Technology
Callaway, C., Georgia Institute of Technology
Bond, N., Georgia Institute of Technology
Kuntamukkula, A., Georgia Institute of Technology

Particle Dynamics Simulation of Reactant Transport through Multicompartment
Micelle Nanoreactor

SeungMin Lee, Connor Callaway,
Nicholas Bond, Kayla Hendrickson, Aditya Kuntamukkula
and Seung Soon Jang

Multicompartment micelles are a promising class of
nanomaterials that is gaining interest due to potential applications in
catalysis and drug delivery. The use of micelle nanoreactors as immobilized
molecular catalysts is particularly enticing because it can combine the
benefits of both high reactivity from homogenous catalysis and selectivity from
heterogenous catalysis. Feasibility of the micelle as a catalyst is dependent
on the stability of the micelle structure and the transport of the reactant
molecules through the micelle to the different compartments.

Due to the complexity of the
structure and slow process of experimentally studying reactant transport, we
turn to dissipative particle dynamics (DPD) simulations to model the behavior
of reactants in micelles. In our present work, we apply DPD techniques to
produce micelles composed of linear terpolymers composed of decreasing
hydrophobicity and vary the lengths of the block groups to obtain different
micelle structures. One feature of the micelles to focus on will be the use of
channel-like structures in the micelle which could facilitate reactant
transport. Using the most stable and promising micelle structures for
multi-step catalyzed reactions, we study the movement of reactants in the
presence of these micelles to further support multi-step catalysis.