Molecular dynamics study on influence of Nano-ZnO/SBS on physical properties and molecular structure of asphalt binder

Fuel ◽  
2020 ◽  
Vol 263 ◽  
pp. 116777 ◽  
Author(s):  
Manman Su ◽  
Chundi Si ◽  
Zengping Zhang ◽  
Hongliang Zhang
Keyword(s):  
Molecular Structure ◽  
Molecular Dynamics ◽  
Physical Properties ◽  
Asphalt Binder ◽  
Nano Zno

scholarly journals Optimization the Physical Properties of Waste Denim Fiber Modified Bio-asphalt Binder Using Response Surface Methodology

2021 ◽  
Vol 1144 (1) ◽  
pp. 012075
Author(s):  
Abdulnaser Al-Sabaeei ◽  
Madzlan Napiah ◽  
Muslich Sutanto ◽  
Wesam Alaloul ◽  
Nur Izzi Md Yusoff ◽  
...  
Keyword(s):  
Response Surface Methodology ◽  
Physical Properties ◽  
Response Surface ◽  
Asphalt Binder

scholarly journals Physicochemical Characteristics of Arginine Enriched NaF Varnish: An In Vitro Study

Polymers ◽  
2020 ◽  
Vol 12 (12) ◽  
pp. 2998
Author(s):  
Mohammed Nadeem Bijle ◽  
Manikandan Ekambaram ◽  
Edward Lo ◽  
Cynthia Yiu
Keyword(s):  
Molecular Dynamics ◽  
Physical Properties ◽  
Artificial Saliva ◽  
Chemical Properties ◽  
In Vitro Study ◽  
Physicochemical Characteristics ◽  
Vitro Study ◽  
Physical And Chemical ◽  
Stable Matrix

The in vitro study objectives were to investigate the effect of arginine (Arg) incorporation in a 5% sodium fluoride (NaF) varnish on its physical and chemical properties including F/Arg release. Six experimental formulations were prepared with L-arginine (L-Arg) and L-arginine monohydrochloride at 2%, 4%, and 8% w/v in a 5% NaF varnish, which served as a control. The varnishes were subjected to assessments for adhesion, viscosity, and NaF extraction. Molecular dynamics were simulated to identify post-dynamics total energy for NaF=Arg/Arg>NaF/Arg<NaF concentrations. The Arg/F varnish release profiles were determined in polyacrylic lactate buffer (pH-4.5; 7 days) and artificial saliva (pH-7; 1 h, 24 h, and 12 weeks). Incorporation of L-Arg in NaF varnish significantly influences physical properties ameliorating retention (p < 0.001). L-Arg in NaF varnish institutes the Arg-F complex. Molecular dynamics suggests that NaF>Arg concentration denotes the stabilized environment compared to NaF<Arg (p < 0.001). The 2% Arg-NaF exhibits periodic perennial Arg/F release and shows significantly higher integrated mean F release than NaF (p < 0.001). Incorporating 2% L-arginine in 5% NaF varnish improves its physical properties and renders a stable matrix with enduring higher F/Arg release than control.

Synthesis, Molecular Structure, and Physical Properties of the Complexes [{PhB(pz)2(CH2SMe)}2M] (M = MnII, FeII; pz = pyrazol-1-yl) Containing a Novel [N,N,S]-Heteroscorpionate Ligand

2011 ◽  
Vol 2011 (11) ◽  
pp. 1709-1718 ◽  
Author(s):  
Christian Reus ◽  
Kai Ruth ◽  
Sandor Tüllmann ◽  
Michael Bolte ◽  
Hans-Wolfram Lerner ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Physical Properties

scholarly journals Research on the Mechanism of Surfactant Warm Mix Asphalt Additive-Based on Molecular Dynamics Simulation

Coatings ◽  
2021 ◽  
Vol 11 (11) ◽  
pp. 1303
Author(s):  
Pinhui Zhao ◽  
Mingliang Dong ◽  
Yansheng Yang ◽  
Jingtao Shi ◽  
Junjie Wang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Shear Stress ◽  
Shear Rate ◽  
Asphalt Binder ◽  
Warm Mix Asphalt ◽  
Dynamics Simulation ◽  
Stone Surface ◽  
Lubricating Film ◽  
Lubrication Performance ◽  
Shear Friction

Warm mix asphalt (WMA) technology can bring certain environmental and technical benefits through reducing the temperature of production, paving, and compaction of mixture asphalt. Recent studies have shown that some WMA additives are able to reduce the temperature by increasing the lubricating properties of asphalt binder.-based on the tribological theory, this paper studied the mechanism of adsorbing and lubricating film of base asphalt and WMA on the surface of stone by molecular dynamics (MD) simulation method, and the effect of surfactant WMA additive on the lubrication performance of the shear friction system of “stone–asphalt–stone”. The model of base asphalt lubricating film, including saturates, aromatics, resin and asphaltene, as well as the model of warm mix asphalt lubricating film containing imidazoline-type surfactant WMA (IMDL WMA) additive molecule, were established. The shear friction system of “stone–asphalt–stone” of base asphalt and warm mix asphalt was built on the basis of an asphalt lubrication film model and representative calcite model. The results show that the addition of IMDL WMA additive can effectively improve the lubricity of asphalt, reduce the shear stress of asphalt lubricating film, and increase the stability of asphalt film. The temperature in the WMA lubricating film rises, while the adsorption energy on the stone surface decreases with the increase of shear rate, indicating that the higher the shear rate is, the more unfavorable it is for the WMA lubricating film to wrap on the stone surface. In addition, the shear stress of the WMA lubricating film decreased with increasing temperature, while the shear stress of the base asphalt lubricating film increased first and then decreased, demonstrating that the compactability of the asphalt mixture did not improve linearly with the increase of temperature.

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