Saccharide Insertion in Carbon Nanotube: Molecular Dynamics Simulation Studies

• Published in: Bulletin of the Korean Chemical Society Vol. 41; no. 4; pp. 439 - 443
• Main Authors: Lee, Jeongmin, Chang, Rakwoo
• Format: Journal Article
• Language: English
• Published: Weinheim Wiley‐VCH Verlag GmbH & Co. KGaA 01.04.2020; 대한화학회
• Subjects: Carbon nanotube; Free energy; Molecular dynamics simulation; Saccharide insertion; 화학
• ISSN: 1229-5949; 0253-2964; 1229-5949
• DOI: 10.1002/bkcs.11988

We have investigated the insertion process of saccharides into nanopores using atomistic molecular dynamic (MD) simulations of the model systems, which consist of three different saccharides (α‐d‐glucose, sucrose, and γ‐cyclodextrin) and carbon nanotubes (CNTs) with various diameters (13.6–21.7 Å). We have observed that unlike small saccharides such as α‐d‐glucose and sucrose, γ‐cyclodextrin shows a nonmonotonic behavior in the absorption free energy with the minimum at the CNT pore of about 16 Å in diameter. In addition, we have decomposed the system energy into several components to understand the driving force of the saccharide insertion into nanopores and found that the nonmonotonic insertion free energy is attributed to several contributions such as the dehydration and the conformational change of saccharides, van der Waals interactions among saccharides, CNT and water molecules, and the entropic effects of water molecules. Snapshots of γ‐cyclodextrin in carbon nanotubes and insertion free energies of saccharides (sucrose and γ‐cyclodextrin) into carbon nanotubes