Molecular dynamics study of dispersion and fluidity of porous liquids with different pore sizes

Sheng, Lisha; Chen, Zhenqian

doi:10.1016/j.molliq.2021.115890

Cited by 12 publications

(10 citation statements)

References 34 publications

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“…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. 70,71 Assessing suspension stability is specifically necessary when forming type III porous liquids from porous solids; solvent molecules must not only be excluded from the pores, they must stabilise the porous scaffolds. 41 Indeed, charge transfer from the alkyl chains of [P 6,6,6,14 ][Br] to the zeolite H-ZSM-5 upon alkyl chain penetration helps balance van der Waals forces and mitigates aggregation of the porous liquid in chloroform.…”

Section: Characterisation Of Porous Liquidsmentioning

confidence: 99%

Porous liquids – the future is looking emptier

et al. 2022

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Section: Characterisation Of Porous Liquidsmentioning

confidence: 99%

Porous liquids – the future is looking emptier

et al. 2022

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“…73 Besides, reducing the pore size to an acceptable range was desirable for stability and fluidity, while gas sorption decreased because pore sizes were easily blocked by canopy. 74 Moreover, the linear and long canopy structures caused lower viscosity and better fluidity. This is due to the fact that the steric hindrance effect in these structures precipitates smaller relative entanglement depth and better dispersion.…”

Section: Types Of Porous Iquidsmentioning

confidence: 99%

Practical considerations in the design and use of porous liquids

et al. 2022

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“…As a kind of mass transfer behavior, phase transition can be judged by the self-diffusion coefficient, which is an important thermal physical property reflecting the strength of the particle diffusion behavior in the system. According to the Einstein equation, the self-diffusion coefficient − is calculated from the long-time limit of the mean square displacement (MSD), and the calculation formula is as follows where r i ( t ) represents the position vector of particle i at time t and r i (0) is the position vector corresponding to the initial moment. The angle brackets represent the ensemble average.…”

Section: Simulation Detailsmentioning

confidence: 99%

Molecular Dynamics Study of Optically Controlled Phase Change Materials

Wang

Shi

et al. 2022

J. Phys. Chem. C

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The optically controlled phase change technology makes the phase change material produce an obvious energy barrier between a solid and a liquid, which can effectively prevent spontaneous heat loss. Based on the molecular dynamics method, the microscopic model of the optically controlled composite system (capric acid/4-(phenyldiazenyl)phenyl decanoate) was established and the simulation of the AZO trans−cis isomerization process was based on the modification of the dihedral angle parameters of AZO in the condensed phase. A theoretical method for predicting the temperature of optically controlled phase transition was proposed, and the reason for the temperature difference caused by isomerization was analyzed. At a given molar concentration (30 mol %), the cis and trans phase transition temperature, which shows a temperature difference of 4.49 K, results from the destruction of molecular symmetry and the differences in the aggregation and nucleation ability of the dopant before and after photoisomerization. Experiments verify the reliability of the method. In addition, the analysis of the thermal conductivity of the composite systems was conducted based on the nonequilibrium molecular dynamics method. No matter whether the azophenyl group is a cis structure or a trans structure, doping slightly weakens the thermal conductivity of the raw material due to the destruction of the ordered lattice structure. Aggregation and nucleation of trans-azophenyl groups lead to a higher degree of order of the fatty acid chain than that of the corresponding cis system, resulting in higher thermal conductivity, which can be explained quantitatively by the order parameter. This study provides theoretical support for the thermophysical properties and formation reasons of optically controlled phase change materials containing the azophenyl group and provides ideas for the improvement, development, and application of such materials in the future.

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Molecular dynamics study of dispersion and fluidity of porous liquids with different pore sizes

Cited by 12 publications

References 34 publications

Porous liquids – the future is looking emptier

Porous liquids – the future is looking emptier

Practical considerations in the design and use of porous liquids

Molecular Dynamics Study of Optically Controlled Phase Change Materials

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