Pressure-induced phase transition of isoreticular MOFs: Mechanical instability due to ligand buckling

Ying, Penghua; Zhang, Jin; Zhong, Zheng

doi:10.1016/j.micromeso.2020.110765

Cited by 16 publications

(24 citation statements)

References 57 publications

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“…Five DUT crystals including DUT-48, DUT-49, DUT-50, and DUT-151 are considered in our work. In contrast to the previous finding that the SPCs with larger density possess a larger thermal conductivity, 18,21,30 we demonstrate here that the np phase of DUT-48 crystal after phase transition has a larger density but owns a smaller thermal conductivity. As for other DUT crystals including DUT-47, DUT-49, DUT-50, and DUT-151, the np phase after phase transition is found to have a higher thermal conductivity, which are as expected.…”

Section: Introductioncontrasting

confidence: 99%

“…11 Several thermodynamic models have been developed to unravel the conditions determining the NGA in SPCs. [15][16][17] In our recent work, 18 the influence of phase transition on the mechanical properties of isoreticular DUT series has been comprehensively investigated by molecular dynamics (MD) simulations together with continuum mechanical models.…”

Section: Introductionmentioning

confidence: 99%

“…To data, only the thermal conductivity of some conventional SPCs such as MOF-5, [23][24][25][26] ZIF-8, [27][28][29][30][31][32] and HKUST-1 21,33,34 has been investigated in detail by experimental or computational approaches, while the thermal transport properties of the aforementioned DUT series remain unknown. In addition, the existing studies mainly focus on the influence of gas and water adsorption, 29,34 framework architecture, 24,28,[35][36][37] defects, 33 and physical environment including pressure 18 and temperature 20 on the thermal conductivity of SPCs, little attention has been paid to the evolution of the thermal transport properties of SPCs during their dynamic process, i.e., the phase transition. To the best of our knowledge, there are only two studies regarding the effect of phase transition on the thermal transport in SPCs using MD simulations.…”

Section: Introductionmentioning

confidence: 99%

“…25 The interactions between atoms in isoreticular DUT crystals were described by the MOF-FF force field 41 with the potential parameters extracted from the work reported by Krause et al. 13 The MOF-FF force field, which is a force field derived from first-principle calculations, has been proven to be reliable in describing the mechanical and thermal properties of SPCs, such as NGA behavior, 14,42 mechanical stability, 18 and thermal expansion of isoreticular DUT series. 43 The porosity and density of DUTs were calculated by the open-source code Zeo++ 44,45 with a probe sphere radius of 2.0 Å.…”

Section: Introductionmentioning

confidence: 99%

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Abnormal Effect of Phase Transition on Thermal Transport in Soft Porous Crystals

Ying

Zhong²

2021

Preprint

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Soft porous crystals (SPCs) can undergo large-amplitude phase transitions under external stimulus such as mechanical pressure, gas adsorption, and temperature while retaining their structural integrity. During the gas adsorption process, the generated latent heat is needed to be effectively removed. Thus, understanding the effect of phase transition on the thermal transport in SPCs becomes extremely important for their applications in storage and separation applications. In this paper, taking isorecticular DUT series as an example, the evolution of the thermal transport in SPCs during the phase transition from the large pore (lp) phase to the narrow pore (np) phase is comprehensively investigated by molecular dynamics (MD) simulations together with the Green-Kubo method. After the phase transition, an abnormal thermal transport property is found in the np phase of DUT materials. We find that although the transformed np phase of DUT-48 has a density much larger than its parent phase, the thermal conductivity of its np phase is smaller than its lp phase. This result is in contrast to the previous finding that SPCs with larger density possess a larger thermal conductivity. However, as for other DUT crystals including DUT-47, DUT-49, DUT-50, and DUT-151, the np phase is found to have a higher thermal conductivity than their lp phase counterpart, which is in accordance with the previous finding. This complicated effect of phase transition on thermal transport in SPCs can be explained by the porosity-dominated competition mechanism between the increased volumetric heat capacity and the aggravated phonon scattering during the phase transition process. Overall, the finding extracted from the present study can greatly expand current knowledge about the thermal conductivity of metal-organic frameworks that is previously found to grow usually with increasing porosity.

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Section: Introductioncontrasting

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Abnormal Effect of Phase Transition on Thermal Transport in Soft Porous Crystals

Ying

Zhong²

2021

Preprint

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“…This method has been widely used to provide thermodynamic insight into stimuli-responsive behaviour of SPCs. [1][2][3][4][5][6][7][8][9][10] The P − V EOS is constructed by discrete points. The profile of pressure was calculated as a function of unit-cell volume.…”

Section: Pressure-versus-volume Equations Of State Calculationmentioning

confidence: 99%

Effect of Phase Transition on the Thermal Transport in Isoreticular DUT Materials

Ying

Zhang²,

Zheng³

2021

Preprint

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Indentation Depth‐Dependent Hardness of Metal‐Organic Framework Crystals: The Effect of Local Amorphization Induced by Indentation

Chen,

Wang,

Ying

et al. 2023

ChemPhysChem

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The hardness of metal‐organic frameworks (MOFs) is an important mechanical property metric measuring their resistance to the permanent plastic deformation. The hardness of most MOFs measured from nanoindentation experiments usually exhibits the similar unique indentation depth dependence feature, the mechanism of which, however, still remains unclear. In order to explain the effect of the indentation depth on the hardness of MOFs, we conducted nanoindentation simulations on HKUST‐1 by using reactive molecular dynamics simulations. Our simulations reveal that the HKUST‐1 material near the indenter can transform from the parent crystalline phase to a new amorphous phase due to the high pressure generated, while its counterpart far from the indenter remains the crystalline phase. By taking into account the crystalline‐amorphous interface in the energy analysis of MOFs, we derived an analytical expression of the hardness at different indentation depths. It is found that the interface effect can greatly increase the hardness of MOFs, as observed in nanoindentation simulations. Moreover, the proposed analytical expression can well explain the indentation depth‐dependent hardness of many MOF crystals measured in nanoindentation experiments. Overall, this work can provide a better understanding of the indentation depth dependence of the hardness of MOFs.

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Pressure-induced phase transition of isoreticular MOFs: Mechanical instability due to ligand buckling

Cited by 16 publications

References 57 publications

Abnormal Effect of Phase Transition on Thermal Transport in Soft Porous Crystals

Abnormal Effect of Phase Transition on Thermal Transport in Soft Porous Crystals

Effect of Phase Transition on the Thermal Transport in Isoreticular DUT Materials

Indentation Depth‐Dependent Hardness of Metal‐Organic Framework Crystals: The Effect of Local Amorphization Induced by Indentation

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