Molecular dynamics simulations of stability and fluidity of porous liquids

Sheng, Lisha; Chen, Zhenqian; Wang, Yi

doi:10.1016/j.apsusc.2020.147951

Cited by 24 publications

(22 citation statements)

References 35 publications

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“…Following the above study, Chen et al [154] reported the simulation of SiO 2 based PLs in another work. The aggregation and stability of pore generator (hollow silica) in PLs were studied by molecular dynamics (MD) simulation.…”

Section: Theoretical Simulation Of Plsmentioning

confidence: 90%

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Shining Light on Porous Liquids: From Fundamentals to Syntheses, Applications and Future Challenges

Wang

Xin

Yao

et al. 2021

Adv Funct Materials

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Porous liquids (PLs), an emerging type of flowing liquid materials that combine the merits of porous solids and flowing liquids, have garnered immense attention since the concept of PLs was proposed in 2007. Meanwhile, PLs have witnessed growing success in versatile synthesis strategies and emerging applications, especially since 2017. Given the lack of a timely comprehensive review, developing a prompt summary with a comprehensive understanding is undoubtedly urgent. Thus, this critical review offers a comprehensive summary of the progress in fundamental chemistry, developmental history, synthetic strategies, and emerging applications of PLs. First, the fundamental chemistry and developmental history are reviewed. Then, the synthesis strategies of PLs are highlighted. Additionally, crosscutting studies of pure theoretical simulations are reviewed. Meanwhile, the daunting characterization issues of PLs are analyzed. Next, the state-of-the-art of PLs applications is reviewed in detail. In the end, perspectives regarding the remaining challenges and future directions for PLs are presented. It is speculated that this critical comprehensive review of PLs could inspire scientific communities who focus on the taskspecific materials for various applications, such as gas sorption, membrane separation, catalytic conversion, chiral separation, thermal management and electrolyte, and so on.

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Section: Theoretical Simulation Of Plsmentioning

confidence: 90%

Section: Theoretical Simulation Of Plsmentioning

confidence: 99%

Shining Light on Porous Liquids: From Fundamentals to Syntheses, Applications and Future Challenges

Wang

Xin

Yao

et al. 2021

Adv Funct Materials

View full text Add to dashboard Cite

show abstract

“…For example, within a single study, hollow silica-based type I porous liquids were modelled as discrete nanoparticles to examine aggregation, as well as slabs to ascertain qualitative diffusion properties. 66 Type III porous liquids featuring homogeneously dispersed framework materials or nanoparticles of sufficient diameter (>20 nm) employ slab models because they allow increased resolution of surface-based phenomena, which is instructive for examining the interface between solvents and the extended framework solid in these porous liquids, 45 including potential solvent ordering at the porous scaffold surface. 41 However, the molecular nature of POCs in type II porous liquids does not allow for the periodic description by slab models; instead, studies either model POC-based porous liquids via bulk simulations, 26 or use single cage models to ascertain individual interactions between solvent/gas molecules and the cage.…”

Section: Characterisation Of Porous Liquidsmentioning

confidence: 99%

“… 26 The aggregation propensity is one indicator of porous liquid stability; recently, this was assessed by tracking the distance between hollow SiO 2 nanoparticles in water during an MD simulation. 66 The effect of functionalising the SiO 2 nanoparticles with varying polymer chains on mobility, aggregation, and dispersion, was subsequently analysed using a model containing two slabs separated by solvent molecules. By tracking the distance between the slabs during equilibration, a qualitative understanding of fluidity was achieved.…”

Section: Characterisation Of Porous Liquidsmentioning

confidence: 99%

“…By tracking the distance between the slabs during equilibration, a qualitative understanding of fluidity was achieved. 66 The closer the slabs were, the less fluid the porous liquid. The authors later included the pores of the porous liquids and examined the depth to which canopies of the grafted SiO 2 nanoparticles entered the pores.…”

Section: Characterisation Of Porous Liquidsmentioning

confidence: 99%

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