Dissipative Particle Dynamics Simulation Study of Poly(2-Oxazoline)-based Multicompartment Micelle Nanoreactor

Journal Article · 27 January 2016 · Physical Chemistry Chemical Physics. PCCP

DOI: https://doi.org/10.1039/c5cp07100c · OSTI ID:1656967

Chun, Byeong Jae ^[1]; Fisher, Christina Clare ^[2]; Jang, Seung Soon  ^[2]

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1. Georgia Institute of Technology, Atlanta, GA (United States); Georgia Tech, Atlanta, GA, US
2. Georgia Institute of Technology, Atlanta, GA (United States)

We investigate multicompartment micelle consisting of poly(2-oxazoline)-based triblock copolymers for nanoreactor application, using DPD simulation method to characterize the internal structure of micelle and the distribution of reactant. Here, the DPD simulation parameters are determined from the Flory-Huggins interaction parameter (χ_FH). From the snapshots of the micellar structures and radial distribution function of polymer blocks, it is clearly presented that the micelle has the feature of the multicompartment. In addition, by implementing the DPD simulations in the presence of reactants, it is found that Reac-C4 and Reac-OPh are well associated with the hydrophilic shell of the micelle whereas other two reactants such as Reac-Ph and Reac-Cl are not incorporated into the micelle. From our DPD simulations, we confirm that the miscibility (solubility) of reactant with the micelle has strong correlation with the rate of hydrolysis kinetic resolution. Utilizing accurate methods evaluating accurate χ_FH parameters for molecular interactions in micelle system, this DPD simulation can have a great potential to predict the micelle structures consisting of designed multiblock copolymers for useful reactions.

• Research Organization: Georgia Institute of Technology, Atlanta, GA (United States)
• Sponsoring Organization: National Science Foundation; USDOE Office of Science (SC), Basic Energy Sciences (BES)
• Grant/Contract Number: FG02-03ER15459
• OSTI ID: 1656967
• Journal Information: Physical Chemistry Chemical Physics. PCCP, Journal Name: Physical Chemistry Chemical Physics. PCCP Journal Issue: 8 Vol. 18; ISSN 1463-9076
• Publisher: Royal Society of ChemistryCopyright Statement
• Country of Publication: United States
• Language: English