Sipra Mohapatra, Hema Teherpuria, Santosh Mogurampelly, Matthew Downton, Sridhar Kumar Kannam
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引用次数: 0
Abstract
Employing atomistic molecular dynamics simulations, we investigate the conductivity of a partially blocked nanopore containing a centrally positioned spherical constriction, exploring the effects of pore diameter, surface charge, and blockage size. Our results show that ionic mobilities are significantly influenced by the polarity of the surface charge and the size of the pore gap. Particularly, we observe ion-specific effects for K$^+$ and Cl$^-$ ions based on their size and charge, especially in sub-nanometer pore gaps. Furthermore, we find that the current flow in partially blocked nanopores sensitively depends on the surface charges, consistent with the calculated free energy profiles. The percentage of the current drop is found to be correlated to the volume of the spherical constriction with the effects more pronounced when the sizes of the spherical blockage and nanopore are comparable.
期刊介绍:
Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions.
The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.