A new phase diagram of water under negative pressure: The rise of the lowest-density clathrate s-III

Huang, Yingying; Zhu, Chongqin; Wang, Lu; Cao, Xiaoxiao; Su, Yan; Jiang, Xue; Meng, Sheng; Zhao, Jijun; Zeng, Xiao Cheng

doi:10.1126/sciadv.1501010

Cited by 97 publications

(101 citation statements)

References 46 publications

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“…Furthermore, an empty clathrate structure, named sIII, has been theoretically proposed as a stable phase of water under negative pressure [15]. These works greatly contribute to the discussion about the role of the guest molecule in the stabilization of the hydrate structure.…”

Section: Introductionmentioning

confidence: 91%

Ice XVII as a Novel Material for Hydrogen Storage

2017

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Hydrogen storage is one of the most addressed issues in the green-economy field. The latest-discovered form of ice (XVII), obtained by application of an annealing treatment to a H 2 -filled ice sample in the C 0 -phase, could be inserted in the energy-storage context due to its surprising capacity of hydrogen physisorption, when exposed to even modest pressure (few mbars at temperature below 40 K), and desorption, when a thermal treatment is applied. In this work, we investigate quantitatively the adsorption properties of this simple material by means of spectroscopic and volumetric data, deriving its gravimetric and volumetric capacities as a function of the thermodynamic parameters, and calculating the usable capacity in isothermal conditions. The comparison of ice XVII with materials with a similar mechanism of hydrogen adsorption like metal-organic frameworks shows interesting performances of ice XVII in terms of hydrogen content, operating temperature and kinetics of adsorption-desorption. Any application of this material to realistic hydrogen tanks should take into account the thermodynamic limit of metastability of ice XVII, i.e., temperatures below about 130 K.

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Section: Introductionmentioning

confidence: 91%

Ice XVII as a Novel Material for Hydrogen Storage

2017

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“…We note that, a majority of kinetic and dynamic processes related to molecules take place in nanoscale space [1][2][3][19][20][21][22] and accomplish in just several picoseconds [23,24], such as self-assembling [25][26][27][28][29], triggering chemical reaction [7,30], intercellular signal transduction [31], and neurotransmission [32]. Unfortunately, there is rare report on the unconventional behavior in the free motion of the molecules/nanoparticles solely under thermal fluctuations within short time at the nanoscale.On the other hand, molecular dynamics (MD) simulation has been widely accepted as a powerful tool for studying the dynamics of molecules at nanoscales [33][34][35][36][37][38][39][40][41][42]. Our recent atomistic MD simulations showed interesting anisotropic motion of small asymmetric solute molecules, such as methanol and glycine, in water solely due to thermal fluctuations, which indicates the existence of rich dynamic behavior of asymmetric molecules in nano-space at finite timescales [43,44].…”

mentioning

confidence: 87%

“…On the other hand, molecular dynamics (MD) simulation has been widely accepted as a powerful tool for studying the dynamics of molecules at nanoscales [33][34][35][36][37][38][39][40][41][42]. Our recent atomistic MD simulations showed interesting anisotropic motion of small asymmetric solute molecules, such as methanol and glycine, in water solely due to thermal fluctuations, which indicates the existence of rich dynamic behavior of asymmetric molecules in nano-space at finite timescales [43,44].…”

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confidence: 87%

Asymmetric nanoparticle may go “active” at room temperature

Sheng

Guo

et al. 2017

Sci. China Phys. Mech. Astron.

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Using molecular dynamics simulations, we show that an asymmetrically shaped nanoparticle in dilute solution possesses a spontaneously curved trajectory within finite time interval, instead of the generally expected random walk. This unexpected dynamic behavior has a similarity to that of active matters, such as swimming bacteria, cells or even fishes, but is of a different physical origin. The key to the curved trajectory lies in the non-zero resultant force originated from the imbalance of the collision forces acted by surrounding solvent molecules on the shaped nanoparticle during its orientation regulation. Theoretical formulae based on the microscopic observation have been derived to describe this non-zero force and the resulted motion of the nanoparticle.PACS number: 66.10.cg, 83.10.Rs, 87.90.+yThe motion of molecules caused by thermal fluctuations plays an essential role in determining the probability for them to meet targets upon functioning [1-4], as found in many physical processes [3,5], chemical reactions [6,7] and biological functioning [2,3]. In conventional theories, the molecules/particles have been treated as perfect spheres with their trajectories described as random walks, following the original work of Einstein [8][9][10][11]. However, it has been realized by Einstein himself that this picture will break down if we can inspect the motion of the particles at much smaller time and length scales [9]. Significant progresses have been made on investigating the motion of particles at micrometers and timescales from microseconds to seconds, showing unconventional behaviors within relatively short time interval [12][13][14][15][16][17][18]. Han et al. experimentally observed a crossover from short-time anisotropic to long-time isotropic diffusion behavior of ellipsoidal particles along different axial directions [12]. Huang et al. experimentally measured the mean-square displacement of a 1-µm-diameter silica sphere in water using optical trapping technique and found that the particle motion cannot be described by conventional theory until sufficiently long time [14]. We note that, a majority of kinetic and dynamic processes related to molecules take place in nanoscale space [1][2][3][19][20][21][22] and accomplish in just several picoseconds [23,24], such as self-assembling [25][26][27][28][29], triggering chemical reaction [7,30], intercellular signal transduction [31], and neurotransmission [32]. Unfortunately, there is rare report on the unconventional behavior in the free motion of the molecules/nanoparticles solely under thermal fluctuations within short time at the nanoscale.On the other hand, molecular dynamics (MD) simulation has been widely accepted as a powerful tool for studying the dynamics of molecules at nanoscales [33][34][35][36][37][38][39][40][41][42]. Our recent atomistic MD simulations showed interesting anisotropic motion of small asymmetric solute molecules, such as methanol and glycine, in water solely due to thermal fluctuations, which indicates the existence of rich dynamic be...

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“…Such structures can be candidates for stable ice phases under negative pressure because of the low density 5, 23, 24. We provide the cif2ice tool (https://github.com/vitroid/cif2ice).…”

Section: Incorporating Zeolite Structuresmentioning

confidence: 99%

GenIce: Hydrogen‐Disordered Ice Generator

2017

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GenIce is an efficient and user‐friendly tool to generate hydrogen‐disordered ice structures. It makes ice and clathrate hydrate structures in various file formats. More than 100 kinds of structures are preset. Users can install their own crystal structures, guest molecules, and file formats as plugins. The algorithm certifies that the generated structures are completely randomized hydrogen‐disordered networks obeying the ice rule with zero net polarization. © 2017 The Authors. Journal of Computational Chemistry Published by Wiley Periodicals, Inc.

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A new phase diagram of water under negative pressure: The rise of the lowest-density clathrate s-III

Abstract: Researchers predict a new ice clathrate structure as the most stable ice polymorph with the lowest density in a negative-pressure region.

Cited by 97 publications

References 46 publications

Ice XVII as a Novel Material for Hydrogen Storage

Ice XVII as a Novel Material for Hydrogen Storage

Asymmetric nanoparticle may go “active” at room temperature

GenIce: Hydrogen‐Disordered Ice Generator

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