Molecular simulations of charged complex fluids: A review

Xu, Zhiyong; He, Zhongjin; Quan, Xuebo; Sun, Delin; Miao, Zhaohong; Yu, Hai; Yang, Shengjiang; Chen, Zheng; Zeng, Jinxiang; Jian, Zhou

doi:10.1016/j.cjche.2020.11.036

Cited by 19 publications

(3 citation statements)

References 257 publications

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“…[13][14][15][16][17][18][19][20] Carbon nanomaterials, such as at-sheet graphene and carbon nanotubes, are good candidates to assemble the articial channels and replicate the structural features of biological membrane channels due to the inherent sub-nanometre size, hydrophobicity and atomically smooth tube walls. 14,21 Computer simulations and experimental studies demonstrated the extraordinarily high water permeability in carbon nanotube porins (CNTPs) with a single le water movement which was considered as the water conducting property of biological aquaporins (AQPs). 14 He et al 22 designed the graphene nanopores functionalized by four carbonyl groups and four carboxylate groups which could preferentially conduct K + over Na + by mimicking the selectivity lter of KcsA K + and NavAb Na + channels.…”

Section: Introductionmentioning

confidence: 99%

Finely tuned water structure and transport in functionalized carbon nanotube membranes during desalination

Qin,

Zhou

2024

RSC Adv.

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Section: Introductionmentioning

confidence: 99%

Finely tuned water structure and transport in functionalized carbon nanotube membranes during desalination

Qin,

Zhou

2024

RSC Adv.

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“…Wetting agents are added to pesticide formulations to improve their wettability and to help reduce pesticide loss. Several emulsifiers can act as wetting agents to guarantee the stability of ODs and to improve the wetting properties [27]. Therefore, high-performance emulsifiers are required to improve the wettability of pesticide solutions while ensuring the stability of matrine ODs [28][29][30][31].…”

Section: Introductionmentioning

confidence: 99%

Formulation of Matrine Oil-Based Suspension Concentrate for Improving the Wetting of Droplets and Spraying Performance

Wang

Meng

et al. 2023

Agronomy

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Matrine is an efficient, low-toxicity, and environmentally friendly botanical pesticide; however, it is mainly applied as a soluble concentrate (SL) with a limited utilization rate that is unsuitable for ultra-low-volume spraying and unmanned aerial vehicles. Therefore, a matrine formulation (such as an oil-based suspension concentrate, OD) is more effective. In this study, matrine ODs were prepared with three kinds of emulsifiers (VO/02N, VO/03, and VO/01). The storage stability, suspensibility, viscosity, surface tension, contact angle, droplet density, fraction of coverage, maximum retention, indoor control, effect of adhesion tension, and adhesion work of matrine ODs were studied. All three types of matrine ODs had favorable stability, and the wetting and spraying performance of the matrine ODs were more effective than those of the matrine SLs. Among the three types of matrine ODs, the viscosity, wettability, spray performance, and maximum retention of the suspension made with emulsifier VO/03 were superior to those of the other two emulsifiers, and they were more effective in controlling Spodoptera frugiperda. Increasing the solution concentration improved the spreading velocity of the droplets on the solid surface and the wettability. The matrine OD prepared from emulsifier VO/03 had the most effective wettability and spraying properties, and it can be used for ultra-low-volume spraying and aerial application. This study offers new insights into the efficient use of plant-based pesticides.

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“…ese experiments are often related to structural analysis and do not directly reflect the performance of the rejuvenator and asphalt during use. Molecular simulation as a microscopic research method has an important role in the analysis and prediction of material properties [10]. is simulation accurately calculates the characteristic parameters of the molecule in the system by selecting the appropriate force field for the corresponding system.…”

Section: Introductionmentioning

confidence: 99%

Microscopic Analysis of the Rejuvenation Mechanism and Rejuvenation Effect of Asphalt Binders

Shi

Bao

et al. 2021

Advances in Materials Science and Engineering

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This study investigates the rejuvenation mechanism of asphalt binders at the microscopic level and compares the rejuvenation effects of rejuvenators. A model of rejuvenated asphalt was established on the basis of molecular simulation by adding different doses of two rejuvenators to the aged asphalt. This model was validated in terms of density and surface free energy. The diffusion ability of the rejuvenator was investigated by using a diffusion model and mean square displacement. The deagglomeration ability of rejuvenators on asphaltene was explored by using a radial distribution function. The microscopic mechanism of asphalt rejuvenation was explained. Results show that small molecule structures are more diffusible than long-chain structures, and aromatic ring structures are more attracted than polar functional groups. The rejuvenating effect of the rejuvenator was evaluated in terms of viscosity and cohesive energy density. Results show that the long-chain structure reduces the viscosity value more than the small molecule structure. The aromatic ring structure in the aged asphalt helps to restore the compatibility between the fractions. This study serves as a guide for the selection and development of future rejuvenators.

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Molecular simulations of charged complex fluids: A review

Cited by 19 publications

References 257 publications

Finely tuned water structure and transport in functionalized carbon nanotube membranes during desalination

Finely tuned water structure and transport in functionalized carbon nanotube membranes during desalination

Formulation of Matrine Oil-Based Suspension Concentrate for Improving the Wetting of Droplets and Spraying Performance

Microscopic Analysis of the Rejuvenation Mechanism and Rejuvenation Effect of Asphalt Binders

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