Gelation process of nanosilica sol and its mechanism: Molecular dynamics simulation

Wen, Liyang; Xu, Jianchang; Yang, Qian; Zhang, Fusheng; Li, Fangbai; Zhang, Lijuan

doi:10.1016/j.ces.2020.115538

Cited by 6 publications

(2 citation statements)

References 35 publications

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“…The rate-controlling step in the transition from NSS to gel is whether Si(OH) 4 and Si(OH) 3 O À can quickly undergo polycondensation reaction on the silica surface to form silicon-oxygen chains. 24 Therefore, reducing the reaction rate of this step can greatly slow down the gelation rate. Adsorption of reactants on the silica surface is the premise of the polycondensation reaction.…”

Section: Introductionmentioning

confidence: 99%

Effects and mechanisms of anion and cation on the gelation of nanosilica sol by all-atom molecular dynamics simulation: promotion or inhibition?

Zhang¹,

Wen²,

Zhang³

et al. 2023

Soft Matter

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Section: Introductionmentioning

confidence: 99%

Effects and mechanisms of anion and cation on the gelation of nanosilica sol by all-atom molecular dynamics simulation: promotion or inhibition?

Zhang¹,

Wen²,

Zhang³

et al. 2023

Soft Matter

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“…Cheng et al revealed that the formation and fracture of bridge hydrogen bonds caused by bubbling and CO 2 removal were the key factors leading to the CO 2 /N 2 switchable sol–gel transition behavior [ 16 ]. Li et al found that the increase in OH ionization degree hinders the gelation process by preventing silicic acids from approaching the nanosilica surface [ 17 ]. Huang et al suggested that hydrophobic interactions induce methylcellulose gelation [ 18 ].…”

Section: Introductionmentioning

confidence: 99%

Experimental and Molecular Dynamics Simulation Study on Sol–Gel Conversion Process of Aluminum Carboxylate System

Luo

Yao

et al. 2022

Materials

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Due to the lack of relevant in situ characterization techniques, the investigation of aluminum sol–gel progress is lacking. In this study, combined with molecular dynamics simulation and conventional experimental methods, the microstructures, rheological properties, and gelation process of the carboxylic aluminum sol system were studied. The experimental results showed that, with the increase in solid content, the microstructure of the colloid developed from a loose and porous framework to a homogeneous and compact structure. The viscosity of aluminum sol decreased significantly with the increase in temperature, and a temperature above 318 k was more conducive to improving the fluidity. The simulation results show that the increase in free volume and the connectivity of pores in colloidal framework structure were the key factors to improve fluidity. In addition, free water molecules had a higher migration rate, which could assist the rotation and rearrangement of macromolecular chains and also played an essential role in improving fluidity. The Molecular dynamics simulation (MD) results were consistent with experimental results and broaden the scope of experimental research, providing necessary theoretical guidance for enhancing the spinning properties of aluminum sol.

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Boosting the acid penetration barrier of epoxy-silica organic-inorganic hybrid coating via adjusting its molecular structures: Experimental and molecular dynamics simulation study

Sun,

Wang

et al. 2024

Colloids and Surfaces A: Physicochemical and Engineering Aspect

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Gelation process of nanosilica sol and its mechanism: Molecular dynamics simulation

Cited by 6 publications

References 35 publications

Effects and mechanisms of anion and cation on the gelation of nanosilica sol by all-atom molecular dynamics simulation: promotion or inhibition?

Effects and mechanisms of anion and cation on the gelation of nanosilica sol by all-atom molecular dynamics simulation: promotion or inhibition?

Experimental and Molecular Dynamics Simulation Study on Sol–Gel Conversion Process of Aluminum Carboxylate System

Boosting the acid penetration barrier of epoxy-silica organic-inorganic hybrid coating via adjusting its molecular structures: Experimental and molecular dynamics simulation study

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