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Frontiers of Environmental Science & Engineering

Front. Environ. Sci. Eng.    2018, Vol. 12 Issue (5) : 12     https://doi.org/10.1007/s11783-018-1058-3
RESEARCH ARTICLE |
Static and dynamic characteristics of SO2-O2 aqueous solution in the microstructure of porous carbon materials
Shi Yin1(), Yan-Qiu Chen2, Yue-Li Li3, Wang-Lai Cen2(), Hua-Qiang Yin1
1. College of Architecture and Environment and National Engineering Research Center for Flue Gas Desulfurization, Sichuan University, Chengdu 610065, China
2. Institute of New Energy and Low Carbon Technology, Sichuan University, Chengdu 610207, China
3. Chengdu ZXTY Environmental Technologies Co. Ltd., Chengdu 610094, China
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Abstract

To derive liquid fuel from waste engine oil and plastics thorough pyrolysis process.

To make equal blend of waste engine oil and plastics with diesel fuel.

To find the suitability of fuel from waste in diesel engine through performance, emission and combustion characteristics.

Porous carbon material facilitates the reaction SO2 + O2 + H2O → H2SO4 in coal-burned flue gas for sulfur resources recovery at mild conditions. It draws a long-term mystery on its heterogeneous catalysis due to the complicated synergic effect between its microstructure and chemical components. To decouple the effects of geometric structure from chemical components, classical molecular dynamics method was used to investigate the static and dynamic characteristics of the reactants (H2O, SO2 and O2) in the confined space truncated by double-layer graphene (DLG). Strong adsorption of SO2 and O2 by the DLG was observed, which results in the filling of the solute molecules into the interior of the DLG and the depletion of H2O. This effect mainly results from the different affinity of the DLG to the species and can be tuned by the separation of the two graphene layers. Such dimension dependence of the static and dynamic properties like distribution profile, molecular cluster, hydrogen bond and diffusion coefficient were also studied. The conclusions drawn in this work could be helpful to the further understanding of the underlying reaction mechanism of desulfurization process in porous carbon materials and other applications of carbon-based catalysts.

Keywords Molecular dynamics      Flue gas desulfurization      Graphene      Sulfur dioxide      Heterogeneous catalysis     
Corresponding Authors: Shi Yin,Wang-Lai Cen   
Issue Date: 20 September 2018
 Cite this article:   
Shi Yin,Yan-Qiu Chen,Yue-Li Li, et al. Static and dynamic characteristics of SO2-O2 aqueous solution in the microstructure of porous carbon materials[J]. Front. Environ. Sci. Eng., 2018, 12(5): 12.
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http://journal.hep.com.cn/fese/EN/10.1007/s11783-018-1058-3
http://journal.hep.com.cn/fese/EN/Y2018/V12/I5/12
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Shi Yin
Yan-Qiu Chen
Yue-Li Li
Wang-Lai Cen
Hua-Qiang Yin
Fig.1  The atomistic model of System A viewed from x axis. The axes are shown at the lower left corner. The blue rectangle outlines the periodic boundary. The left and right images present the system before and after randomly packing of H2O/SO2/O2 molecules in the simulation box.
Molecule Element symbol Charge (e) Parameters for LJ potential Molecular topography
ε (kcal/mol) s (Å)
DLG C 0.0000 0.070 3.550 C-C bond: 1.432 Å
H2O Ow - 0.8476 0.155 3.166 O-H bond: 1.000Å
H-O-H angle: 109.47°
Hw + 0.4238 0.000 0.000
SO2 Ss + 0.4680 0.290 3.615 S-O bond: 1.432 Å
O-S-O angle: 119.504°
Os - 0.2340 0.114 3.005
O2 O - 0.1120 0.108 3.050 O-O bond: 1.21 Å
X at the center of O-O bond
X + 0.2240 0.000 0.000
Tab.1  All the parameters used for LJ and Coulomb potential and the molecular topography in this work (Ewald, 1921; Sokolic et al., 1985; Berendsen et al., 1987; Alexiadis and Kassinos, 2008c)
Fig.2  Molar density of (a) SO2, (b) O2 and (c) H2O in System A and (d) H2O in System B along z axis. Only the molecules with xy projection on the DLG are considered. The z coordinate of DLG center is aligned to zero.
Fig.3  The snapshots of (a) System A07 and (b) System A15 viewed from z axis. For better visualization only the molecules with z coordinate between those of two graphene layers are shown. The black hexagonal grid indicates the DLG. The blue rectangle outlines the periodic boundary. The representation of H2O, SO2 and O2 molecules is exhibited on the left inset.
Fig.4  Radial distribution functions for (a) H2O-H2O in System A and C, (b) H2O-H2O in System B, (c) H2O-SO2 and (d) H2O-O2 in System A and C.
Fig.5  The coordination number between the species in System A as the function of DGP. The values in System C are marked beside the curve as a reference.
Fig.6  The lifetime of the coordinated molecular pairs between the species in System A. The values in System C are also marked beside the curve as a reference.
Fig.7  The average numbers of different hydrogen bonds in System A and System C.
Fig.8  The probability of hydrogen bonds distributed in O-M distance and H-O-M angle for (a) Ow-Hw...Ow, (b) Ow-Hw...Os and (c) Ow-Hw...O in System C.
Fig.9  The diffusion coefficients of the solution molecules: (a) the total diffusion coefficients and their components along (b) x, (c) y and (d) z axis for all the systems.
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