(463g) Transport of mRNA in Bijel systems

Bicontinuous Interfacially Jammed Emulsion Gels, commonly known as Bijels, hold significant promise across various industrial applications such as catalysis, separation processes, and tissue engineering [1]. Recent research has underscored their potential as reactive separation media owing to their extensive interfacial areas and facile manipulation of reagents and products. In this study, we employ Dissipative Particle Dynamics (DPD) simulations facilitated by the Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) software package [2-5] to investigate polymer transport within the Bijel structure. Our system comprises two immiscible fluid phases—water and diethyl phthalate—stabilized by neutrally wetting nanoparticles. Utilizing DPD coarse-grained simulations, we characterize surface parameters, including interfacial tension and contact angle, to validate computations and ensure Bijel stability [6], enabling a comprehensive assessment of interactions between immiscible phases and jammed nanoparticles. Moreover, we incorporate intra-bead interaction potentials to model mRNA molecules within the DPD framework, focusing on conformational identities such as the radius of gyration. We introduce machine learning regression models to predict conformation based on polymer-solvent interactions and intramolecular parameters. Our investigation delves into the behavior of mRNA-water systems, elucidating configurational structures and scaling characteristics. For the lipophilic phase, we apply thermodynamic models to diluted polymers in poor solvents to determine optimal parameters. Our discussion encompasses calculations of multimer diffusivity in both water and oil phases, along with mass transfer studies across the oil-water interface. We explore mass interfacial transport as a function of simulation parameters within the Bijel system. Ultimately, our model forecasts the migratory behavior of hydrophilic compounds from the oil to the water phase, offering insights crucial for optimizing Bijel-based processes.

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.
6. Tavacoli, J. W., Thijssen, J. H. J. & Clegg, P. S. Bicontinuous emulsions stabilized by colloidal particles. RSC Soft Matter vols 2015-Janua (2015).