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

• Published in: Fullerenes, nanotubes, and carbon nanostructures Vol. 22; no. 4; pp. 346 - 361
• Main Authors: Yahyaei, H., Monajjemi, M.
• Format: Journal Article
• Language: English
• Published: Philadelphia, PA Taylor & Francis 01-02-2014
• Subjects: Calixarene; Cross-disciplinary physics: materials science; rheology; double-walled carbon nanotubes (DWNTs); Exact sciences and technology; force field; Materials science; Nanocrystalline materials; Nanoscale materials and structures: fabrication and characterization; Nanotubes; Physics; Quantum Monte Carlo (QMC); solvent effect; Temperature dependence; Hartree-Fock calculations; Ethanol; Force field; Theoretical study; Carbon nanotubes; Hartree Fock theory; Amino acids; solvent effect; Calixarene; double-walled carbon nanotubes (DWNTs); Monte Carlo methods; Methyl sulfoxide; Temperature effects; Hafnium; Quantum Monte Carlo (QMC); Alanines; Ab initio calculations; Permittivity; Nanostructured materials; Solvent effects; Methanol
• ISSN: 1536-383X; 1536-4046
• DOI: 10.1080/1536383X.2012.684190

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), CH
2
Cl
2
(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.