Theoretical Study of Different Solvent and Temperature Effects on Double-walled Carbon Nanotubes (DWNTs) and Calixarene with Amino Acid: A QM/MM Study

Abstract

In this investigation, the interaction of Calixarene with amino acid (alanine) with double-walled carbon nanotubes (DWNTs) are examined, with OPLS, Amber and MM+ force field in molecular mechanic (MM) method. The calculations achieved by methods of Monte Carlo simulation in different temperatures. The calculations were carried out using HyperChem professional release 7.01 package of program. We investigate effects of gas phase (ϵ = 1) and in various solvent media with dielectric constants of water (ϵ = 78.39), DMSO (ϵ = 46.8), methanol (ϵ = 32.63), ethanol (ϵ = 24.55), CH₂Cl₂ (ϵ = 8.93) at seven temperatures on interaction of Calixarene with DWNTs, utilizing these force fields. The interaction of Calixarene with DWNTs in gas phase and five solvents such as water, DMSO, methanol, ethanol and dichloromethane has been processed applying the ab initio calculations. The calculations have been done with the GAUSSIAN 98 program according to Hartree-Fock (HF) theory at the HF/3-21G level. Thus, by utilizing a Hartree-Fock method, we studied the effects of different solvents on interaction of Calixarene with DWNTs within the Onsager self-consistent reaction field (SCRF) model, as well as the temperature effects on the stability of the interaction between Calixarene with DWNTs in various solvents.

Keywords:

• Quantum Monte Carlo (QMC)
• double-walled carbon nanotubes (DWNTs)
• Calixarene
• solvent effect
• force field