(13e) Investigating the Effect of Concentration on the Interaction of Electrolytes with Interfaces
- Conference: AIChE Annual Meeting
- Year: 2018
- Proceeding: 2018 AIChE Annual Meeting
- Group: Computational Molecular Science and Engineering Forum
- Time: Sunday, October 28, 2018 - 4:30pm-4:45pm
In this talk, I will highlight recent results that show that when the electrolyte ions are not accounted for in the sampling scheme, they can limit the sampling of the adsorption of peptides onto interfaces.2 Then, I will discuss the application of recently introduced advanced sampling techniques (metadynamics) to alleviate this problem.3,4 Finally, as a proxy for other interfaces, I will highlight how electrolyte adsorption to a mica surface changes with changing electrolyte concentration. This has implications for both self-assembly and adsorption processes since most macroscopic theories that model these processes only account for dilute concentration limits.5
(1) Ma, X.; Zhang, S.; Jiao, F.; Newcomb, C. J.; Zhang, Y.; Prakash, A.; Liao, Z.; Baer, M. D.; Mundy, C. J.; Pfaendtner, J.; et al. Tuning Crystallization Pathways through Sequence Engineering of Biomimetic Polymers. Nat. Mater. 2017, 16 (7), 767â774.
(2) Prakash, A.; Sprenger, K. G.; Pfaendtner, J. Essential Slow Degrees of Freedom in Protein-Surface Simulations: A Metadynamics Investigation. Biochem. Biophys. Res. Commun. 2017, 498 (2), 274â281.
(3) Pfaendtner, J.; Bonomi, M. Efficient Sampling of High-Dimensional Free-Energy Landscapes with Parallel Bias Metadynamics. J. Chem. Theory Comput. 2015, 11 (11), 5062â5067.
(4) Prakash, A.; Fu, C. D.; Bonomi, M.; Pfaendtner, J. Biasing Smarter, Not Harder, By Partitioning Collective Variables Into Families. Under Rev. 2018.
(5) Prakash, A.; Pfaendtner, J.; Chun, J.; Mundy, C. J. Quantifying the Molecular-Scale Aqueous Response to the Mica Surface. J. Phys. Chem. C 2017, 121 (34), 18496â18504.