Significant curvature effects of partially charged carbon nanotubes on electrolyte behavior investigated using Monte Carlo simulations
Literature Information
Carbon nanotubes and graphene are among the major nanomaterials in nanoscience and technology. Despite having π electrons, these nanocarbon allotropes have been simply considered as neutral in classical calculations. In this study, the effects of partial charges on graphene and curved interfaces on molecular adsorption were investigated using Monte Carlo simulations of N2 and NaCl aqueous solutions on graphene and carbon nanotubes. The simulated N2 adsorption behavior and adsorption potential on partially charged and non-charged graphene coincided with each other. The adsorption potentials suggested that partially charged graphene attracted Na ions and repelled Cl ions. However, those tendencies were not present in NaCl aqueous solutions on graphene. Conversely, in partially charged carbon nanotube models, a preference for Na ions and repulsion of Cl ions in the internal nanospaces were observed in the adsorption potentials using Monte Carlo simulations. Curved interfaces in the internal nanospaces of carbon nanotubes enhanced these properties, suggesting significant electrostatic interactions in a curved π-conjugated system.
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Physical Chemistry Chemical Physics

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.










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