(9d) Computational Investigation of Bijels As Separation Systems

Bicontinuous Interfacially Jammed Emulsion Gels, also known as Bijels, find many applications in the industry including catalysis, separation processes and tissue engineering [1]. Recently, they have been considered as options for reactive separation media due to their large interfacial areas and ease of removal and insertion of reagents and products. In this work, Bijel behavior are investigated through the use of Dissipative Particle Dynamics (DPD) computations, which is available through the Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) software package[2-5]. The two fluid phases are water and diethyl phthalate, stabilized with silica nanoparticles. Surface parameters, such as interfacial tension and contact angle, are measured using the DPD coarse grained simulations in order to validate the computations. Thereby, the interactions between the immiscible phases and the jammed nanoparticles can be evaluated, with particular interest in interfacial mass transfer. With knowledge of interphase transport properties, the interfacial diffusion phenomena will be discussed. Thereafter, the migration of lipophilic compounds from the water to the oil phase will be simulated to explore the use of bijels as reactive separtation media.

ACKNOWLEDGEMENTS

The support of NSF under grant EFRI-2132141 is gratefully acknowledged as the use of computing facilities at the University of Oklahoma Supercomputing Center for Education and Research (OSCER) and at XSEDE (under allocation CTS-090025).

REFERENCES

1. Cha, S., Lim, H. G., Haase, M. F., Stebe, K. J., Jung, G. Y., Lee, D. “Bicontinuous Interfacially Jammed Emulsion Gels (bijels) as Media for Enabling Enzymatic Reactive Separation of a Highly Water Insoluble Substrate.” Scientific Reports 2019, 9 (1), 6363.
2. Groot, R.D., Warren, P.B. “Dissipative particle dynamics: Bridging the gap between atomistic and mesoscopic simulation.” The Journal of Chemical Physics 1997, 107(11), 4423-4435.
3. Plimpton, S., “Fast Parallel Algorithms for Short-Range Molecular Dynamics.” Journal of Computational Physics 1995, 117(1), 1-19.
4. Nguyen, T.X.D., Vu, T.V., Razavi, S., Papavassiliou, D.V., “Coarse Grained Modeling of Multiphase Flows with Surfactants,” Polymers 2022 14(3) Art 543 (19 pages).
5. Vu, T.V., Papavassiliou, D.V., “Synergistic effects of surfactants and heterogeneous nanoparticles at oil-water interface: Insights from computations,” Colloid & Interf. Sci. 2019, 553, 50-58.