A combined molecular dynamics simulation and experimental method to study the compatibility between elastomers and resins

Guo, Yishuo; Li, Jun; Lu, Yonglai; Dong, Dong; Wang, Wenfang; Zhang, Liqun

doi:10.1039/c8ra00572a

Cited by 23 publications

(24 citation statements)

References 38 publications

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“…The contents of ethylene, propylene, and ENB were set to 60, 33, and 7% respectively, and the polymerization method adopts random polymerization. Based on previous researches, 31,32 each polymer chain was composed of 100 repeat units and each system contained two polymer chains. Evidence shows that the size of the system hardly affects the characteristics of the system, on the basis of the previous studies, 33,34 even the glass transition of single chain system can almost represent that of a multichain system.…”

Section: Simulation and Methodsmentioning

confidence: 99%

Chain dynamics evolution of ethylene‐propylene‐diene monomer in response to hot humid and salt fog environment

Yue

Liu

Zhao

et al. 2021

J of Applied Polymer Sci

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This work is dedicated to the mechanism underlying the influence of the harsh environment that may cause accelerated aging (high temperature, humidity, and salt spray) on the static and dynamics characteristics of ethylene‐propylene‐diene monomer (EPDM) copolymer. A molecular dynamics simulation was employed to provide an insight into the effects of the hot humid and salt fog environment on the micro and macroscopic properties. First, evidence shows that the Tg obtained by fitting mean square displacement does not rely on the selection of the equilibrium time. Second, radial distribution function, chain configuration, and nonbonding interaction were analyzed and it is inferred that the ambient humidity and temperature show a significant synergy on the EPDM system, which is attributed to the aggregation state transition and diffusion behavior of partial water at high temperatures. Finally, water and salt were considered as two factors to explore the influence on the Tg and the mobility of the molecular chain. It is concluded that the existence of water molecules significantly affects the chain dynamic behavior of EPDM, while salt is not regarded as an influencing factor. In general, our simulated work provides some insights and guidance for the durability of EPDM when used in harsh environments.

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Section: Simulation and Methodsmentioning

confidence: 99%

Chain dynamics evolution of ethylene‐propylene‐diene monomer in response to hot humid and salt fog environment

Yue

Liu

Zhao

et al. 2021

J of Applied Polymer Sci

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“…where E coh is the cohesive energy; V is the molar volume; and CED is the cohesive energy density. At present, there are two methods of obtaining the solubility parameters of liquid compounds: the experimental method and calculation method [41]. For conventional solvents, it can be obtained by a practical approach or by querying relevant literature data.…”

Section: Solubility Parametersmentioning

confidence: 99%

“…On the other side, a negative E inter value represents good compatibility; the larger the absolute value is, the more vigorous the mutual interaction or binding strength is and the more stable the solution. It can be expressed as follows [41]:…”

Section: Interaction Energymentioning

confidence: 99%

Investigating the Compatibility of Various Components in Marine Low-Sulfur Fuel Oil by Molecular Dynamics Simulations

Zhou

Wei

Xue

et al. 2021

Journal of Chemistry

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Asphaltene aggregation and precipitation are one of the major issues for marine low-sulfur fuel oil used on board. Many research studies have been carried out to investigate the aggregation behavior of asphaltene under different conditions, but the mechanism of asphaltene aggregation in low-sulfur fuel oil at the molecular level is still unclear. In this work, molecular dynamics (MD) simulations were performed to calculate the solubility parameters, intermolecular interaction energies, and radial distribution function (RDF) curves of each component in marine low-sulfur fuel oil to examine their mutual compatibility. Simulation results indicate that the solubility parameter of resin gains the highest value and it is close to asphaltene. The solubility parameters of aromatic, hexadecane, and saturate decrease successively. The interaction energy between resin and asphaltene molecules is higher than that between the same kind of molecules, which means that resin can inhibit the aggregation of asphaltene molecules. Typically, a light distillate component (hexadecane) is added to heavy fuel oil to yield low-sulfur oil, and our calculations reveal that this has a negative effect on asphaltene aggregation. Specifically, asphaltene is more likely to self-aggregate, as shown by the increase in peak height in the radial distribution function of the asphaltene-asphaltene pair. The findings of this study will provide theoretical support for the production of marine low-sulfur fuel.

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“…where E CA (kJ/mol) is the total energy of citric acid molecular structure, E resin (kJ/mol) is the total energy of resins structure and E Total is the total energy of CA-resin structure. Generally, the larger ΔE value means higher energy barrier as well as weaker affinity between the dsorbate and adsorbent 24 .…”

Section: Theoretical Computationmentioning

confidence: 99%

Synthesis, adsorption and molecular simulation study of methylamine-modified hyper-cross-linked resins for efficient removal of citric acid from aqueous solution

Peng

Yang

Dai

et al. 2020

Sci Rep

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A series of methylamine-modified hyper-cross-linked resins were fabricated from chloromethylated polystrene-co-divinylbenzene by two continuous reactions (Friedel-Crafts alkylation and amination). the Bet surface area and pore volume of the as-prepared resins took a positive correlation to the reaction time and temperature during alkylation reaction while lessened during amination process. When running batch adsorption experiments for adsorption of citric acid, the methylamine-modified resin named HM-65-2 showed higher adsorption capacity of 136.3 mg/g and selectivity of 6.98 (citric/ glucose) than the precursor resins. The pseudo-second-order rate model fitted better than the pseudo-first-order model, implying the adsorption sites distributed on the resins surface tended to be heterogeneous. Subsequently, the interactions between citric acid and the resin were investigated by means of molecular simulation. Simulation result showed the addition of nitrogen-containing groups significantly enhanced the adsorption performance of citric acid. Lastly, the dynamic column experiments were performed to obtain the suitable operating conditions for the citric acid adsorption. Citric acid (CA, 2-hydroxypropane-1,2,3-tricarboxylic acid, C 6 H 8 O 7), as an important organic acid associated with thermoplastics fields in virtue of versatility, plays multiple roles in food, pharmaceutical, chemical or bio-processing industry etc. due to its favorable physico-chemical properties 1. Citric acid is mainly manufactured by the fermentation of carbohydrates by Aspergillus niger using submerged processes, which is relatively easy to achieve high yield and environmental friendly product 2. However, the recovery of citric acid from the fermentation broth is not straightforward. The conventional separation technique used in industry includes several batch steps increasing the production cost and generating a considerable amount of environmentally harmful waste 3. Some novel separation techniques, i.e., solvent extraction 4 , electro-dialysis 5 , membrane separation 6 , ion exchange 7 and adsorption 8 have been proposed for citric acid recovery and purification, among which adsorption has been considered to be one of the most efficient and simple method due to its wide application scope, energy-saving, and environmentally friendly. Most adsorbents selected for recovering citric acid are based on weak-base ion-exchangers 9 , which needs some harsh desorption conditions i.e. alkaline solutions and limits its practical application. Gluszcz et al. 10 studied the adsorption behaviors of different ion exchange resins for citric acid recovery from aqueous solutions and ascertained that the resin with a tertiary amine functional group was suitable for citric acid recovery. Juang et al. 11 explored the adsorption behaviors of citric acid on macroporous resins impregnated with tri-n-octylamine. Other adsorbents including hydroxyapatite 12 , oxides 13 and chitosan

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A combined molecular dynamics simulation and experimental method to study the compatibility between elastomers and resins

Cited by 23 publications

References 38 publications

Chain dynamics evolution of ethylene‐propylene‐diene monomer in response to hot humid and salt fog environment

Chain dynamics evolution of ethylene‐propylene‐diene monomer in response to hot humid and salt fog environment

Investigating the Compatibility of Various Components in Marine Low-Sulfur Fuel Oil by Molecular Dynamics Simulations

Synthesis, adsorption and molecular simulation study of methylamine-modified hyper-cross-linked resins for efficient removal of citric acid from aqueous solution

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