Molecular Simulation of Interaction Behavior Between Asphalt Components and Waste Wood Oil

doi:10.12141/j.issn.1000-565X.240112

Abstract

Abstract:

To clarify the interaction mechanism between asphalt components and waste wood oil (WWO) in waste sawdust-based bio-asphalts in a molecular scale, five molecular models including virgin asphalt and four kinds of bio-asphalts were established based on the SARA theory by using molecular dynamics (MD) method, and their validity was verified by using the radial distribution function (RDF), energy, density, and solubility parameters. The interaction behavior between WWO and asphalt components was tracked through the analysis of interaction energy, RDF, and snapshots of stable configurations. The results show that the interaction energies between WWO and asphalt components in different bio-asphalt systems are negative, indicating that they attract each other. The order of interaction energies is WWO-resin>WWO-aromatic>WWO-asphaltene>WWO-saturate, which suggests that WWO has the largest interaction force with the resin molecules and the smallest interaction force with the saturate. The intermolecular RDF curves between WWO and four asphalt components stabilize with increasing distance and eventually converge to 1.0, indicating that the molecules within the system show a disordered distribution over a long range. The RDF curves of WWO-resin, WWO-aromatic, and WWO-asphaltene are flat, and there are no significant peaks. However, the RDF curve of WWO-saturate has obvious fluctuations in the range of 0.5~1.5 nm, and the maximum peak intensity is only 1.24, indicating that there are molecular aggregation phenomena in some regions. In addition, similar conclusions to the interaction energy and RDF analyses were found by analyzing the MD snapshots of the stable configurations. The findings demonstrate at the molecular level that WWO is compatible with asphalt components.

Key words: road engineering, bio-asphalt, waste wood oil, asphalt component, intermolecular interaction, radial distribution function, molecular dynamics simulation

CLC Number:

U414

ZHENG Zhi, GUO Naisheng, YOU Zhanping. Molecular Simulation of Interaction Behavior Between Asphalt Components and Waste Wood Oil[J]. Journal of South China University of Technology(Natural Science Edition), 2024, 52(12): 79-86.

Figures/Tables 13

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组分	编号	化学式	原子数目	相对分子质量	分子数目
沥青质	1	C₄₂H₅₄O	97	574.893	3
	2	C₆₆H₈₁N	148	888.381	2
	3	C₅₁H₆₂S	114	707.117	3
饱和分	1	C₃₀H₆₂	92	422.826	4
饱和分	2	C₃₅H₆₂	97	482.881	4
芳香分	1	C₃₅H₄₄	79	464.737	11
芳香分	2	C₃₀H₄₆	76	406.698	13
胶质	1	C₄₀H₅₉N	100	553.919	4
	2	C₄₀H₆₀S	101	572.980	4
	3	C₁₈H₁₀S₂	30	290.398	15
	4	C₃₆H₅₇N	94	503.859	4
	5	C₂₉H₅₀O	80	414.718	5

势能类别	组分	不同体系的势能/（kJ·mol^-1）
势能类别	组分	WWO-组分	WWO	组分
范德华势能	饱和分	802.712	308.133	613.947
	芳香分	988.501	308.133	1 052.867
	沥青质	1 107.773	308.133	1 032.130
	胶质	743.893	308.133	872.633
静电势能	饱和分	-981.435	-282.323	-698.731
	芳香分	-1 207.500	-282.323	-903.281
	沥青质	-876.199	-282.323	-568.233
	胶质	-1 735.080	-282.323	-1 431.760

势能类别	组分	不同体系的势能/（kJ·mol^-1）
势能类别	组分	WWO-组分	WWO	组分
范德华势能	饱和分	911.134	548.296	637.040
	芳香分	764.370	548.296	879.573
	沥青质	1 070.606	548.296	989.167
	胶质	383.051	548.296	772.398
静电势能	饱和分	-1 362.370	-662.725	-697.451
	芳香分	-1 594.460	-662.725	-901.712
	沥青质	-1 278.740	-662.725	-580.992
	胶质	-2 133.490	-662.725	-1 435.830

势能类别	组分	不同体系的势能/（kJ∙mol^-1）
势能类别	组分	WWO-组分	WWO	组分
范德华势能	饱和分	1 060.916	854.910	662.968
	芳香分	531.030	854.910	870.736
	沥青质	1 274.189	854.910	1 012.323
	胶质	751.352	854.910	973.608
静电势能	饱和分	-1 751.920	-1 054.980	-696.751
	芳香分	-1 998.270	-1 054.980	-882.193
	沥青质	-1 666.290	-1 054.980	-580.217
	胶质	-2 575.300	-1 054.980	-1 425.540

势能类别	组分	不同体系的势能/（kJ∙mol^-1）
势能类别	组分	WWO-组分	WWO	组分
范德华势能	饱和分	1 176.542	977.735	636.793
	芳香分	518.999	977.735	1 043.160
	沥青质	1 267.697	977.735	964.738
	胶质	156.764	977.735	954.428
静电势能	饱和分	-2 231.260	-1 535.300	-694.366
	芳香分	-2 503.680	-1 535.300	-890.678
	沥青质	-2 169.340	-1 535.300	-567.530
	胶质	-3 082.670	-1 535.300	-1 440.620