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RISS 인기검색어
- 검색키워드
- 저자 : Degao Wang (검색결과 3 건)
- 무료
- 기관 내 무료
- 유료
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Wang, Zhuang,Tang, Lili,Wang, Degao Korean Chemical Society 2014 Bulletin of the Korean Chemical Society Vol.35 No.9
Mechanisms underlying the impacts of interactions between carbon nanoparticles (CNPs) and ionic liquids (ILs) on the physicochemical behavior of CNPs need to be more full worked out. This manuscript describes a theoretical investigation at multiple levels on the interactions of fullerene $C_{60}$ with 21 imidazolium-based ILs of varying alkyl side chain lengths and anionic types and their impacts on $C_{60}$ dispersion behavior. Results show that ${\pi}$-cation interaction contributed to mechanism of the $C_{60}$-IL interaction more than ${\pi}$-anion interaction. The calculated interaction energy ($E_{INT}$) indicates that $C_{60}$ can form stable complex with each IL molecule. Moreover, the direction of charge transfer occurred from IL to $C_{60}$ during the $C_{60}$-IL interaction. Quantitative models were developed to evaluate the self-diffusion coefficient of $C_{60}$ ($D_{fullerene}$) in bulk ILs. Three interpretative molecular descriptors (heat of formation, $E_{INT}$, and charge) that describe the $C_{60}$-IL interactions and the alkyl side chain length were found to be determinants affecting $D_{fullerene}$.
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Zhuang Wang,Lili Tang,Degao Wang 대한화학회 2014 Bulletin of the Korean Chemical Society Vol.35 No.9
Mechanisms underlying the impacts of interactions between carbon nanoparticles (CNPs) and ionic liquids (ILs) on the physicochemical behavior of CNPs need to be more full worked out. This manuscript describes a theoretical investigation at multiple levels on the interactions of fullerene C60 with 21 imidazolium-based ILs of varying alkyl side chain lengths and anionic types and their impacts on C60 dispersion behavior. Results show that π-cation interaction contributed to mechanism of the C60-IL interaction more than π-anion interaction. The calculated interaction energy (EINT) indicates that C60 can form stable complex with each IL molecule. Moreover, the direction of charge transfer occurred from IL to C60 during the C60-IL interaction. Quantitative models were developed to evaluate the self-diffusion coefficient of C60 (Dfullerene) in bulk ILs. Three interpretative molecular descriptors (heat of formation, EINT, and charge) that describe the C60-IL interactions and the alkyl side chain length were found to be determinants affecting Dfullerene.
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Zhuang Wang,Se Wang,MINDONG CHEN,Defu Xu,Lili Tang,Degao Wang 대한화학회 2015 Bulletin of the Korean Chemical Society Vol.36 No.6
Simulations at multiple levels were performed to investigate the aqueous adsorption of phthalate esters (PAEs) on carbon nanoparticles and to find the competitive effect of a low molecular weight natural organic acid (benzoic acid) on the adsorption process. Six PAEs of varying alkyl side chain lengths and three carbon-based nanomaterials including a single-walled carbon nanotube (SWNT), double-walled carbon nanotube (DWNT), and graphene (G) were studied. Results showed that the adsorption energies calculated using density functional theory increase with increasing length of the PAE alkyl chain. G exhibits higher adsorption capacity for the PAEs than SWNT and DWNT. The absolute adsorption energies of these systems also display a positive linear correlation with the hydrophobicity of the PAE molecules. Molecular dynamics simulations indicate that the presence of neutral/anionic benzoic acid in water alleviates the PAE adsorption. Furthermore, anionic benzoic acid exerts more impact on the PAE adsorption than the neutral form.
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