Synergistic Adsorption of Polyaromatic Compounds on Silica Surfaces Studied by Molecular Dynamics Simulation

Xiong, Yong1; Li, Zhen1; Cao, Tiantian1; Xu, Shengming1; Yuan, Shiling4; Sjoblom, Johan5; Xu, Zhenghe2,3

2018-03

10.1021/acs.jpcc.7b10907

Journal of Physical Chemistry C   影响因子和分区

1932-7447

Adsorption on silica surfaces of polyaromatic compounds, N-(1-hexylhepy1)-N'-(5-carboxylicpenty1)-p erylene-3,4,9,10-tetracarboxylic bisimide (C5Pe) and N-(1-undecyldodecy1)-N'-(5-carboxylicpenty1)-perylene-3,4,9,10-tetracarboxylic bisimide (C5PeC11), individually and their binary mixture in heptol (mixture of heptane and toluene as oil) solutions were studied by molecular dynamics (MD) simulation, quartz crystal microbalance with dissipation (QCM-D), and atomic force microscopy (AFM). The MD simulation results showed that CSPe molecules tend to aggregate and form a large cluster rapidly in the oil phase, reducing the energy of the system. In contrast, CSPeC11 molecules with higher solubility tend to disperse in the system. As a result, C5PeC11 molecules exhibited a stronger adsorption than CSPe molecules on silica surfaces. In the binary mixture system, the overall solubility is only slightly lower than that in the C5PeC11 system due to the association of CSPe with C5PeC11 molecules through pi-pi stacking and T-stacking interactions, leading to more polyaromatic compounds available for adsorption onto silica surfaces. The enhanced adsorption of both polyaromatic compounds on silica surfaces clearly illustrates the synergy of adsorption in the mixed systems of C5Pe and C5PeC11 as compared with the systems of their individual species. The adsorption characteristics revealed in MD simulations were confirmed by QCM-D measurement and AFM imaging. The observed synergy of adsorption provides insights into molecular assembly at silica-oil interfaces for the fabrication of devices or sheds lights on petroleum processing.

SCI ; EI

英语

通讯

National Natural Science Foundation of China[21333005]

Chemistry ; Science & Technology - Other Topics ; Materials Science

Chemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary

WOS:000426802500021

AMER CHEMICAL SOC

20181004877532

Association reactions ; Atomic force microscopy ; Binary mixtures ; Molecular dynamics ; Molecules ; Polycyclic aromatic hydrocarbons ; Quartz crystal microbalances ; Silica ; Solubility

Optical Devices and Systems:741.3 ; Physical Chemistry:801.4 ; Chemical Reactions:802.2 ; Chemical Operations:802.3 ; Chemical Products Generally:804 ; Organic Compounds:804.1 ; Atomic and Molecular Physics:931.3 ; Special Purpose Instruments:943.3

Web of Science

1.Tsinghua Univ, Inst Nucl & New Energy Technol, Beijing 100084, Peoples R China
2.Southern Univ Sci & Technol, Dept Mat Sci & Engn, Shenzhen 518055, Peoples R China
3.Univ Alberta, Dept Chem & Mat Engn, Edmonton, AB T6G 1H9, Canada
4.Shandong Univ, Key Lab Colloid & Interface Chem, Jinan 250100, Peoples R China
5.Norwegian Univ Sci & Technol NTNU, Ugelstad Lab, Dept Chem Engn, NO-7491 Trondheim, Norway

Xiong, Yong,Li, Zhen,Cao, Tiantian,et al. Synergistic Adsorption of Polyaromatic Compounds on Silica Surfaces Studied by Molecular Dynamics Simulation[J]. Journal of Physical Chemistry C,2018,122(8):4290-4299.

Xiong, Yong.,Li, Zhen.,Cao, Tiantian.,Xu, Shengming.,Yuan, Shiling.,...&Xu, Zhenghe.(2018).Synergistic Adsorption of Polyaromatic Compounds on Silica Surfaces Studied by Molecular Dynamics Simulation.Journal of Physical Chemistry C,122(8),4290-4299.

Xiong, Yong,et al."Synergistic Adsorption of Polyaromatic Compounds on Silica Surfaces Studied by Molecular Dynamics Simulation".Journal of Physical Chemistry C 122.8(2018):4290-4299.