Effect of quantum partial charges on the structure and dynamics of water in single-walled carbon nanotubes

Keyphrases

• B3LYP Functional 16%
• Bottom Water Reservoir 16%
• Center Region 16%
• Chirality 33%
• Density Functional Calculations 16%
• Density Functional Theory 16%
• Diffusion Coefficient 16%
• Dipole 33%
• Dipole Orientation 16%
• Dynamical Properties 16%
• Low Diffusion 16%
• Molecular Dynamics Simulation 33%
• Multi-walled Carbon Nanotubes (MWCNTs) 100%
• Partial Charges 100%
• Partially Charged 33%
• Structural Properties 16%
• Water Diffusion Coefficient 16%
• Water Dipoles 16%
• Water Dynamics 100%
• Water Molecule 33%
• Water Reservoir 16%
• Water Structure 100%

Chemistry

• Chirality 100%
• Density Functional Theory 50%
• DFT-B3LYP Calculation 50%
• Diffusion Coefficient 100%
• Molecular Dynamics 100%
• Single Walled Nanotube 100%
• Structure 50%

Chemical Engineering

• Carbon Nanotube 100%
• Diffusion 100%