Study on the Influence of Nano-OvPOSS on the Compatibility, Molecular Structure, and Properties of SBS Modified Asphalt by Molecular Dynamics Simulation

Feng, Lei; Zhao, Peng; Chen, Tongdan; Jing, Minghai

doi:10.3390/polym14194121

Cited by 6 publications

(2 citation statements)

References 54 publications

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“…Hydrogen bonding, strong van der Waals interactions, and weak van der Waals interactions can be identified based on peak positions. The expression for g(r) is shown in Equation () 35

g (normalr) = \frac{1}{{normalρ}_{A {normalB}^{4}} π {normalr}^{2}} \times \frac{\sum_{t = 1}^{normalk} \sum_{j = 1}^{N_{AB}} ∆ {normalN}_{AB} (r \to r + {normalδ}_{normalγ})}{{normalN}_{AB} k},

where N AB is the total number of A and B atoms in the scheme, K is the time step, δ r is the distance interval between each atom, ΔN AB is the figure of B atoms (or A atoms) within the radius range of r to r + δ r with A atoms (or B atoms) as the center, and ρ AB represents the system density.…”

Section: Resultsmentioning

confidence: 99%

Performance of thermally conductive NR composites reinforced with stearic acid‐modified microcrystalline cellulose: A combined experimental and molecular dynamic simulation study

Wang,

Li,

Chen

et al. 2023

Polymer Composites

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With the increasing environmental requirements for improving products and materials using renewable and sustainable resources, cellulose has been seen as one of the most attractive and promising alternatives to traditional inorganic fillers. We developed a new modification method to improve the interface compatibility between natural rubber and sisal cellulose, to improve the mechanical and thermal conductivity properties of rubber composite. Microcrystalline cellulose (MCC) was extracted from sisal cellulose and then the hydrophobic cellulose (SA‐MCC) was prepared by grafting stearic acid on the surface of MCC. MCC and SA‐MCC were added to the thermal conductivity composite material composed of natural rubber and boron nitride. The results showed that the thermal conductivity and tensile properties of the natural rubber composites increased by 17.3% and 20%, respectively, under the addition of 1.8 wt% SA‐MCC. Furthermore, the interfacial interaction between the components in the composite was studied by molecular dynamics simulation. The solubility parameters, free volume fraction, and molecular binding energy were calculated to verify the effectiveness of the modification. This work is expected to provide a theoretical basis for the design and preparation of high‐performance natural rubber composite materials.Highlights Cellulose microcrystals were successfully extracted from sisal fiber and modified. Through the combination of boron nitride and the modified cellulose microcrystals, the thermal conductivity and tensile properties of thermal rubber were successfully improved synchronously. A reasonable molecular simulation model was established to analysis the strengthening mechanism from the microscopic point of view. The molecular simulation conclusions on interface enhancement are in good agreement with the experimental properties.

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“…Hydrogen bonding, strong van der Waals interactions, and weak van der Waals interactions can be identified based on peak positions. The expression for g(r) is shown in Equation () 35

g (normalr) = \frac{1}{{normalρ}_{A {normalB}^{4}} π {normalr}^{2}} \times \frac{\sum_{t = 1}^{normalk} \sum_{j = 1}^{N_{AB}} ∆ {normalN}_{AB} (r \to r + {normalδ}_{normalγ})}{{normalN}_{AB} k},

Section: Resultsmentioning

confidence: 99%

Performance of thermally conductive NR composites reinforced with stearic acid‐modified microcrystalline cellulose: A combined experimental and molecular dynamic simulation study

Wang,

Li,

Chen

et al. 2023

Polymer Composites

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“…Thus, the mono-, di-, or multi-functional POSS cage structures were synthesized using a covalent bond connected to the polymer chain to avoid the macro-phase separation of the POSS cage. Compared with a mono-functional POSS cage as the chain end or side chain into the polymer matrix [ 26 , 27 , 28 , 29 , 30 ], the multi-functional POSS cage would form a network structure that could not dissolve in common solvents, which would restrict the potential applications for future processing [ 31 , 32 , 33 , 34 , 35 ]. As a result, the preparation of di-functional POSS mostly adopts the T 10 type to prepare double-decker silsesquioxanes (DDSQs) into the polymer matrix as the bead-type main chain of polymer/POSS hybrids have also been investigated recently [ 36 , 37 , 38 , 39 , 40 ].…”

Section: Introductionmentioning

confidence: 99%

Construction of Fluorescent Conjugated Polytriazole Containing Double-Decker Silsesquioxane: Click Polymerization and Thermal Stability

et al. 2023

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This study synthesized two azide-functionalized monomers through p-dichloro xylene and double-decker silsesquioxane (DDSQ) units with NaN3 to form DB-N3 and DDSQ-N3 monomers, respectively. In addition, five different propargyl-functionalized monomers were also prepared from hydroquinone, bisphenol A, bis(4-hydroxyphenyl)methanone, 2,4-dihydroxybenzaldehyde (then reacted with hydrazine hydrate solution) and 1,2-bis(4-hydroxyphenyl)-1,2-diphenylethene with propargyl bromide to form P-B, P-BPA, P-CO, P-NP, and P-TPE monomers, respectively. As a result, various DDSQ-based main chain copolymers could be synthesized using Cu(I)-catalyzed click polymerization through DDSQ-N3 with different propargyl-functionalized monomers, of which the chemical structure and molecular weight could be confirmed by using Fourier-transform infrared spectroscopy (FTIR), nuclear magnetic resonance (NMR), and gel permeation chromatography (GPC) analyses. Differential scanning calorimetry (DSC), thermogravimetric analysis (TGA), scanning electron microscope (SEM), transmission electron microscopy (TEM), and photoluminescence (PL) spectroscopy analyses also could characterize the thermal stability, morphology, and optical behaviors of these DDSQ-based copolymers. All results indicate that the incorporation of an inorganic DDSQ cage could improve the thermal stability such as thermal decomposition temperature and char yield, because of the DDSQ dispersion homogeneously in the copolymer matrix, and this would then affect the optical properties of NP and TPE units in this work.

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Insight into the diffusion behaviors of SBS‐compatibilizer‐coupled modified asphalt: Molecular dynamics simulation and experimental validation

Dong,

Lu,

et al. 2024

Vinyl Additive Technology

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Compatibilizers play a crucial role in enhancing the compatibility between styrene–butadiene–styrene (SBS) polymer and asphalt, and the coupling of compatibilizers with SBS affects the motion behavior of asphalt molecules, which influences the performance of SBS modified asphalt. In this investigation, molecular dynamics simulation is employed to evaluate the impact of SBS coupling with compatibilizers on alterations in the self‐motion behavior of asphalt molecules, changes in relative free volume, and modifications in system energy. The findings reveal that with the introduction of a compatibilizer, the combined effect of the compatibilizer and SBS coupling amplifies the mobility of the constituents within the modified asphalt. This amplification manifests as increased relative free volume within the system, heightened activation of modified asphalt molecules, and a simultaneous reduction in the interaction energy among these molecules. Following that, the high‐temperature rheological properties of SBS modified asphalt were verified with the simulation results, coupled with temperature scanning experiments. This study describes the intrinsic mechanism of interaction of compatibilizers in SBS modified asphalt at the molecular scale.Highlights Molecular dynamics simulations and experimental validation were implemented for styrene–butadiene–styrene (SBS)‐modified asphalt. Compatibilizers can activate the activity of SBS modified asphalt. Compatibilizers allow a better release of the properties of the bitumen and SBS. Compatibilizers can replace bitumen and act with SBS to improve its modification efficiency. The optimum dosage of compatibilizer is 3%.

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Study on the Influence of Nano-OvPOSS on the Compatibility, Molecular Structure, and Properties of SBS Modified Asphalt by Molecular Dynamics Simulation

Cited by 6 publications

References 54 publications

Performance of thermally conductive NR composites reinforced with stearic acid‐modified microcrystalline cellulose: A combined experimental and molecular dynamic simulation study

Performance of thermally conductive NR composites reinforced with stearic acid‐modified microcrystalline cellulose: A combined experimental and molecular dynamic simulation study

Construction of Fluorescent Conjugated Polytriazole Containing Double-Decker Silsesquioxane: Click Polymerization and Thermal Stability

Insight into the diffusion behaviors of SBS‐compatibilizer‐coupled modified asphalt: Molecular dynamics simulation and experimental validation

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