Study on the Effect of Lanthanum Stearate on the Compatibility of Desulfurized Rubber with Bitumen Based on Molecular Dynamics Simulation

Abstract

Compatibility between bitumen and desulfurized rubber (DR) is the most challenging issue affecting the performance of DR-modified bitumen. The aim of this study was to investigate the effects of temperature, DR dosage, and lanthanum stearate (third component) dosage on the compatibility of DR with bitumen by molecular dynamics (MD) simulations. In this paper, the physical properties of DR–lanthanum stearate composite-modified bitumen were firstly tested, and the effects of temperature, DR dosage, and lanthanum stearate dosage on the compatibility of bitumen with DR were analyzed. Molecular models of matrix bitumen, DR molecules, and composite-modified bitumen were then constructed in Materials Studio (MS) software. The effects of temperature, DR dosage, and lanthanum stearate dosage on the compatibility of DR with bitumen were analyzed by calculating the solubility parameter (δ), the interaction energy, and the mean square displacement (MSD) based on a rational model. Finally, the simulation results were compared with those of scanning electron microscopy (SEM). The simulation results showed that the optimal compatibility between DR and bitumen was achieved when the temperature was 135°C, the DR dosage was 30%, and the lanthanum stearate dosage was 1.5%, when the difference in the solubility parameters between DR and bitumen was the smallest, and the interaction energy between them was the largest. Also, lanthanum stearate had a significant effect on the MSD of each bitumen fraction. All these changes in the bitumen molecule indicate that lanthanum stearate plays an active role in improving the compatibility of DR with bitumen. The simulation results are consistent with the experimental results.

Keywords

bitumen desulfurized rubber lanthanum stearate molecular dynamics simulation compatibility

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References

Leng

Padhan

R. K.

Sreeram

Production of a Sustainable Paving Material Through Chemical Recycling of Waste PET Into Crumb Rubber Modified Bitumen. Journal of Cleaner Production, Vol. 180, 2018, pp. 682–688.

Pei

Cao

Analysis of the Microcharacteristics of Different Kinds of Bitumen Based on Different Aging Conditions. Materials and Structures, Vol. 55, No. 10, 2022, p. 250.

Zhang

Fan

Wang

Prediction of Dynamic Modulus of Bitumen Mixture Using Micromechanical Method with Radial Distribution Functions. Materials and Structures, Vol. 52, 2019, pp. 1–12.

Ghavibazoo

Abdelrahman

Ragab

Effect of Crumb Rubber Modifier Dissolution on Storage Stability of Crumb Rubber–Modified Bitumen. Transportation Research Record: Journal of the Transportation Research Board, 2013. 2370(1): 109–115.

Xie

Dou

Yao

Storage Stability and Compatibility of Bitumen Binder Modified by SBS Graft Copolymer. Construction and Building Materials, Vol. 21, No. 7, 2007, pp. 1528–1533.

Tan

Guo

Interfacial Thickness and Interaction between Bitumen and Mineral Fillers. Materials and Structures, Vol. 47, 2014, pp. 605–614.

Gogoi

Biligiri

K. P.

Das

N. C.

Performance Prediction Analyses of Styrene-Butadiene Rubber and Crumb Rubber Materials in Bitumen Road Applications. Materials and Structures, Vol. 49, 2016, pp. 3479–3493.

Forough

S. A.

Moghadas Nejad

Khodaii

Comparison of Tensile and Compressive Relaxation Modulus of Bitumen Mixes Under Various Testing Conditions. Materials and Structures, Vol. 49, 2016, pp. 207–223.

Wang

Polyurethane/Graphene Oxide Nanocomposite and Its Modified Bitumen Binder: Preparation, Properties and Molecular Dynamics Simulation. Materials and Design, Vol. 209, 2021, p. 109994.

10.

Arash

Park

H. S.

Rabczuk

Coarse-Grained Model of the J-Integral of Carbon Nanotube Reinforced Polymer Composites. Carbon, Vol. 96, 2016, pp. 1084–1092.

11.

Mousavi

A. A.

Arash

Zhuang

A Coarse-Grained Model for the Elastic Properties of Cross Linked Short Carbon Nanotube/Polymer Composites. Composites Part B: Engineering, Vol. 95, 2016, pp. 404–411.

12.

Ding

J. J.

Influence of Epoxy Soybean Oil Modified Nano-Silica on the Compatibility of Cold-Mixed Epoxy Bitumen. Materials and Structures, Vol. 54, 2021, pp. 1–16.

13.

Farouk

A. I. B.

Hassan

N. A.

Mahmud

M. Z. H.

Effects of Mixture Design Variables on Rubber–Bitumen Interaction: Properties of Dry Mixed Rubberized Bitumen Mixture. Materials and Structures, Vol. 50, 2017, pp. 1–10.

14.

Yao

Dai

You

Molecular Dynamics Simulation of Physicochemical Properties of the Bitumen Model. Fuel, Vol. 164, 2016, pp. 83–93.

15.

Fan

Wang

Experimental Characterization of the Compatibility between Bitumen and Fillers from a Perspective of Bitumen Components and Filler Characteristics. Materials and Structures, Vol. 56, No. 7, 2021, p. 116.

16.

Hou

Wang

Using a Molecular Dynamics Simulation to Investigate Bitumen Nano-Cracking Under External Loading Conditions. Applied Sciences, Vol. 7, No. 8, 2017, p. 770.

17.

Wang

Molecular Dynamics Simulation and Experimental Analysis of the Effect of Ultrasonic Disposal on the Compatibility of Nanobitumen. Coatings, Vol. 12, No. 4, 2022, p. 424.

18.

Guo

Zhang

Pei

Zhou

Falchetto

A. C.

Investigating the Interaction Behavior between Bitumen Binder and Rubber in Rubber Bitumen by Molecular Dynamics Simulation. Construction and Building Materials, Vol. 252, 2020, p. 118956.

19.

Guo

Zhang

Pei

Guan

Evaluation of the Compatibility between Rubber and Bitumen Based on Molecular Dynamics Simulation. Frontiers of Structural and Civil Engineering, Vol. 14, No. 2, 2020, pp. 435–445.

20.

Wang

Zhang

Liu

Molecular Dynamics Study on the Compatibility of Bitumen and Rubber Powder Before and After Aging. Journal of Construction Materials, Vol. 22, No. 3, 2019, pp. 474–479.

21.

Wang

Zhang

Liu

Research on the Compatibility between Rubber Powder and Bitumen in Rubber Powder Modified Bitumen based on Molecular Dynamics. Journal of Construction Materials, Vol. 21, No. 4, 2018, pp. 689–694.

22.

Jiao

Pan

Che

Evaluating Impacts of Desulfurization and Depolymerization on Thermodynamics Properties of Crumb Rubber Modified Bitumen Through Molecular Dynamics Simulation. Construction and Building Materials, Vol. 323, 2022, p. 126360.

23.

Wang

Cai

Chen

Zhu

Xiao

Zhang

Zhou

Fang

Aging Resistance of Polyurethane/Graphene Oxide Composite Modified Bitumen: Performance Evaluation and Molecular Dynamics Simulation. Molecular Simulation, Vol. 49, No. 3, 2023, pp. 298–313.

24.

Han

Xue

Wang

Chen

Liu

Diffusion and Reinforcement Mechanism Study of the Effect of Styrene/Butadiene Ratio on the High-Temperature Property of Bitumen Using Molecular Dynamics Simulation. Molecular Simulation, Vol. 48, No. 4, 2022, pp. 290–302.

25.

D. D.

Greenfield

M. L.

Chemical Compositions of Improved Model Bitumen Systems for Molecular Simulations. Fuel, Vol. 115, 2014, pp. 347–356.

26.

Jiao

Huang

Zhao

Ouyang

Study on the Compatibility of SBR and Bitumen Base Based on Molecular Simulation. Materials, Vol. 17, No. 5. 2024, p. 1175.

27.

Yang

Investigation of the Interfacial Interaction of Carbon Nanomaterials with Bitumen Matrix: Insights from Molecular Simulations. Molecular Simulation, Vol. 49, No. 2, 2023, pp. 208–222.

28.

Zhang

Zhou

Chen

Multi-Scale Evaluation of the Mechanical Properties of Bitumen Mortar Under Different Aging Conditions. Molecular Simulation, Vol. 47, No. 8, 2021, pp. 688–699.

29.

Fan

Method for Evaluating Compatibility between SBS Modifier and Bitumen Matrix Using Molecular Dynamics Models. Journal of Materials in Civil Engineering, Vol. 33, No. 8, 2021, p. 04021207.

30.

Huang

Zhang

Gao

Wang

Study of Diffusion Characteristics of Bitumen-Aggregate Interface with Molecular Dynamics Simulation. International Journal of Pavement Engineering, Vol. 22, No. 3, 2021, pp. 319–330.