Understanding of imidazolium group hydration and polymer structure for hydroxide anion conduction in hydrated imidazolium-g-PPO membrane by molecular dynamics simulations

Zhang, Ning; Huo, Jun; Yang, Boyun; Ruan, Xuehua; Zhang, Xiaopeng; Bao, Junjiang; Qi, Wenxu; He, Gaohong

doi:10.1016/j.ces.2018.08.051

Cited by 45 publications

(28 citation statements)

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“…The RDF and its corresponding CN allow the quantification of such aggregation behavior (Figure 2e). 43,44 The partial radial distribution functions g (N–N) ( r ), which give the density probability for two neighboring QA nitrogen atoms at a given distance ( r ), can be calculated by the following equation:

g_{N - N} ((), r) = \frac{d N_{N}}{ρ 4 π r^{2} italicdr}

where ρ is the average density of QA nitrogen in the system, dN N is the number of N species located in a shell of thickness dr with a distance r to adjacent N species. The corresponding CN values were defined as the average number of N species around a certain N species of interest.…”

Section: Results and Disscusionmentioning

confidence: 99%

“…The probability density distribution of the model segments of QAxPPO-P and QAxPPO (shown in Figure S7) were performed using MD simula- (Figure 2e). 43,44 The partial radial distribution functions g (N-N) (r), which give the density probability for two neighboring QA nitrogen atoms at a given distance (r), can be calculated by the following equation:…”

Section: Simulation Studiesmentioning

confidence: 99%

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Cation–dipole interaction that creates ordered ion channels in an anion exchange membrane for fastOH⁻conduction

Zhang

et al. 2021

AIChE Journal

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Precise control over polyelectrolyte architecture, engineered for self-assembly of ion-conducting channels, is of fundamental and technological importance to many fields, for example, fuel cells and redox flow batteries and electrodialysis. Building on recent advances with the supramolecular chemistry, we introduce inter/intramolecular cation-dipole interactions between pendent quaternary ammoniums cations and polar polyethylene glycol grafts in an anion-exchange membrane (AEM). Such interactions lead to desirable, ordered ion-conducting pathways when in the membrane form. Comparison of the results of molecular dynamics simulation with 1 H NMR and nano-scale microscopy analyses show that the cation-dipole interactions enhance self-assembly and the formation of interconnected ionic network domains, providing three-dimensional pathways for both water and ion transport. The resultant AEM exhibits high OH − conductivity (49 mS cm −1 at 30 C) and a completive peak power density of 622 mW cm −2 at 70 C when tested in a H 2 /O 2 single-cell alkaline membrane fuel cell.

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g_{N - N} ((), r) = \frac{d N_{N}}{ρ 4 π r^{2} italicdr}

Section: Results and Disscusionmentioning

confidence: 99%

Section: Simulation Studiesmentioning

confidence: 99%

Cation–dipole interaction that creates ordered ion channels in an anion exchange membrane for fastOH⁻conduction

Zhang

et al. 2021

AIChE Journal

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“…In addition to experimental studies, molecular simulation is considered as an effective tool to gain microscopic insights into complex physical phenomena or processes in many research areas [20][21][22][23][24]. The adsorption behaviors in nanopores of shale reservoirs were investigated via molecular simulation by many researchers [25][26][27][28].…”

Section: Introductionmentioning

confidence: 99%

Molecular Investigation of CO2/CH4 Competitive Adsorption and Confinement in Realistic Shale Kerogen

et al. 2019

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The adsorption behavior and the mechanism of a CO2/CH4 mixture in shale organic matter play significant roles to predict the carbon dioxide sequestration with enhanced gas recovery (CS-EGR) in shale reservoirs. In the present work, the adsorption performance and the mechanism of a CO2/CH4 binary mixture in realistic shale kerogen were explored by employing grand canonical Monte Carlo (GCMC) and molecular dynamics (MD) simulations. Specifically, the effects of shale organic type and maturity, temperature, pressure, and moisture content on pure CH4 and the competitive adsorption performance of a CO2/CH4 mixture were investigated. It was found that pressure and temperature have a significant influence on both the adsorption capacity and the selectivity of CO2/CH4. The simulated results also show that the adsorption capacities of CO2/CH4 increase with the maturity level of kerogen. Type II-D kerogen exhibits an obvious superiority in the adsorption capacity of CH4 and CO2 compared with other type II kerogen. In addition, the adsorption capacities of CO2 and CH4 are significantly suppressed in moist kerogen due to the strong adsorption strength of H2O molecules on the kerogen surface. Furthermore, to characterize realistic kerogen pore structure, a slit-like kerogen nanopore was constructed. It was observed that the kerogen nanopore plays an important role in determining the potential of CO2 subsurface sequestration in shale reservoirs. With the increase in nanopore size, a transition of the dominated gas adsorption mechanism from micropore filling to monolayer adsorption on the surface due to confinement effects was found. The results obtained in this study could be helpful to estimate original gas-in-place and evaluate carbon dioxide sequestration capacity in a shale matrix.

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“…During the last twenty years, the development of molecular simulation (MS) technology has exhibited significant progress, especially since the 2013 Nobel Prize in Chemistry was awarded (Nie et al, 2018). To date, MS technology includes homology modelling (Nascimento et al, 2018), molecular docking (Arthur et al, 2018) and molecular dynamics simulation (Zhang et al, 2018), and combines free energy calculation (Mizuguchi & Matubayasi, 2018). Among these methods, molecular docking is the most widely used one in molecular modelling research.…”

Section: Introductionmentioning

confidence: 99%

Recent developments in molecular docking technology applied in food science: a review

Tao

Huang

Wang

et al. 2019

Int J of Food Sci Tech

137

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Molecular docking is a theoretical simulation method based on bioinformatics, which studies the interaction between molecules (such as ligands and receptors), and predicts their binding modes and affinity via a computer platform. This technology acts as a promising mean in medicinal chemistry such as structurebased rational drug design, which is accepted by researchers in the scientific community. During recent years, various fundamental studies involving biomolecular interaction in the food matrix have gradually emerged. The remarkable advantages of molecular docking such as predicting experiments are attracting increasing attention for its application potential in various fields. This review presents the theory and software development of molecular docking, and emphasises its application in the field of food science, including nutritional components and food safety. Moreover, the operational mechanisms of molecular docking are further summarised in this review.

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Understanding of imidazolium group hydration and polymer structure for hydroxide anion conduction in hydrated imidazolium-g-PPO membrane by molecular dynamics simulations

Cited by 45 publications

References 50 publications

Cation–dipole interaction that creates ordered ion channels in an anion exchange membrane for fastOH⁻conduction

Cation–dipole interaction that creates ordered ion channels in an anion exchange membrane for fastOH⁻conduction

Molecular Investigation of CO2/CH4 Competitive Adsorption and Confinement in Realistic Shale Kerogen

Recent developments in molecular docking technology applied in food science: a review

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Understanding of imidazolium group hydration and polymer structure for hydroxide anion conduction in hydrated imidazolium-g-PPO membrane by molecular dynamics simulations

Cited by 45 publications

References 50 publications

Cation–dipole interaction that creates ordered ion channels in an anion exchange membrane for fastOH−conduction

Cation–dipole interaction that creates ordered ion channels in an anion exchange membrane for fastOH−conduction

Molecular Investigation of CO2/CH4 Competitive Adsorption and Confinement in Realistic Shale Kerogen

Recent developments in molecular docking technology applied in food science: a review

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Cation–dipole interaction that creates ordered ion channels in an anion exchange membrane for fastOH⁻conduction

Cation–dipole interaction that creates ordered ion channels in an anion exchange membrane for fastOH⁻conduction