Hydrogen-bond relaxation dynamics: Resolving mysteries of water ice

Huang, Yongli; Zhang, Xi; Ma, Zengsheng; Zhou, Yue; Zheng, Weitao; Zhou, Ji; Sun, Chang Q.

doi:10.1016/j.ccr.2014.10.003

Cited by 148 publications

(195 citation statements)

References 404 publications

(847 reference statements)

Supporting

Mentioning

193

Contrasting

Order By: Relevance

“…The additional neutron in the 2 H + plays a certain yet unclear role of significance because of the possible mass difference between the H and 2 H adsorbates [88]. In fact, adsorption of the isotope lowers the vibration frequency by 2 −1/2 of the adsorbate on substrate by folding the reduced mass of the oscillator, which reduces the friction coefficient [36].…”

Section: Quantum Friction: Charging and Isotopic Phonon Effectmentioning

confidence: 99%

See 1 more Smart Citation

From ice superlubricity to quantum friction: Electronic repulsivity and phononic elasticity

Zhang

Huang

et al. 2015

Friction

Self Cite

View full text Add to dashboard Cite

Superlubricity means non-sticky and frictionless when two bodies are set contacting motion. Although this occurrence has been extensively investigated since 1859 when Faraday firstly proposed a quasiliquid skin on ice, the mechanism behind the superlubricity remains uncertain. This report features a consistent understanding of the superlubricity pertaining to the slipperiness of ice, self-lubrication of dry solids, and aqueous lubricancy from the perspective of skin bond-electron-phonon adaptive relaxation. The presence of nonbonding electron polarization, atomic or molecular undercoordination, and solute ionic electrification of the hydrogen bond as an addition, ensures the superlubricity. Nonbond vibration creates soft phonons of high magnitude and low frequency with extraordinary adaptivity and recoverability of deformation. Molecular undercoordination shortens the covalent bond with local charge densification, which in turn polarizes the nonbonding electrons making them localized dipoles. The locally pinned dipoles provide force opposing contact, mimicking magnetic levitation and hovercraft. O:H−O bond electrification by aqueous ions has the same effect of molecular undercoordination but it is throughout the entire body of the lubricant. Such a Coulomb repulsivity due to the negatively charged skins and elastic adaptivity due to soft nonbonding phonons of one of the contacting objects not only lowers the effective contacting force but also prevents charge from being transited between the counterparts of the contact. Consistency between theory predictions and observations evidences the validity of the proposal of interface elastic Coulomb repulsion that serves as the rule for the superlubricity of ice, wet and dry frictions, which also reconciles the superhydrophobicity, superlubricity, and supersolidity at contacts.

show abstract

Section: Quantum Friction: Charging and Isotopic Phonon Effectmentioning

confidence: 99%

“…According to the BOLS−NEP notion [36] The curvature of an interatomic potential generally approximately conserves [13], which correlates the amplitude and frequency of an oscillator at vibration:…”

Section: O:h Phonon Vibration Amplitude and Frequencymentioning

confidence: 99%

From ice superlubricity to quantum friction: Electronic repulsivity and phononic elasticity

Zhang

Huang

et al. 2015

Friction

Self Cite

View full text Add to dashboard Cite

show abstract

“…Antimony(Sb), non-hygroscopic, gray metal with a layered structure similar to that of BP [11]. Antimonene is stable at high temperature as high as 1,000 K [12] and becomes semiconducting when it is a one atomic layer [99]. Because there are a large number of dangling bonds and broken bonds in the edge of antimonene nanoribbon (SbNR) [100], the bond parameters of the surface atoms are different from the internal atoms.…”

Section: Electronic Properties Of Antimonenementioning

confidence: 99%

Edge-Corrected Mean-Field Hubbard Model: Principle and Applications in 2D Materials

et al. 2017

Self Cite

View full text Add to dashboard Cite

This work reviews the current progress of tight-binding methods and the recent edge-modified mean-field Hubbard model. Undercoordinated atoms (atoms not fully coordinated) exist at a high rate in nanomaterials with their impact overlooked. A quantum theory was proposed to calculate electronic structure of nanomaterials by incorporating bond order-length-strength (BOLS) correlation to mean-field Hubbard model, i.e., BOLS-HM. Consistency between the BOLS-HM calculation and density functional theory (DFT) calculation on 2D materials verified that (i) bond contractions and potential well depression occur at the edge of graphene, phosphorene, and antimonene nanoribbons; (ii) the physical origin of the band gap opening of graphene, phosphorene, and antimonene nanoribbons lays in the enhancement of edge potentials and hopping integrals due to the shorter and stronger bonds between undercoordinated atoms; (iii) the band gap of 2D material nanoribbons expand as the width decreases due to the increasing under-coordination effects of edges which modulates the conductive behaviors; and (iv) non-bond electrons at the edges and atomic vacancies of 2D material accompanied with the broken bond contribute to the Dirac-Fermi polaron (DFP) with a local magnetic moment.

show abstract

“…Different from the general method quantitative mechanical calculation, Sun et al reported the understandings of H-bond of water with a conventional model, by solving Laplacian equation [110,111]. More importantly, they directly established the (H 2 O) 2 H-bond model in a pattern shown as Figure 2.…”

Section: Electronic Delocalization In H-bond Systemsmentioning

confidence: 99%

The electron density delocalization of hydrogen bond systems

Zhang

Jiang

et al. 2018

Advances in Physics: X

View full text Add to dashboard Cite

Recent experimental and theoretical researches have gradually proved that hydrogen bond (H-bond) interactions are not simple traditionally considered electrostatic interaction. Instead, they involve electron density delocalization. In this work, we outline the studies of electronic structures of the H-bond systems in water systems and biological organic molecules systems. Theoretical researches based on the first-principles method have found important evidences for electron density delocalization in H-bond region. Topological analysis based on natural bond orbital (NBO) analysis proves that during the formation of the H-bonds, electrons transfer from B orbitals to A-H antibond orbitals. Energy decomposition analyses revealed that the delocalized electronic structures show strong relations with orbital interactions. Moreover, penetrating molecular orbitals (MOs) are proved to contribute to the electron density delocalization of the H-bonds, and the quantitative contributions for such MOs could be obtained with the electronic density projected integral (EDPI) method. The electronic delocalization and the corresponding penetrating MOs could be visualized in water clusters, based on the firstprinciples method. These researches open a new sight for understanding the electronic structures of H-bonds from atomic level, and even contribute to further controlling proton tunneling as well as charge and energy transfer processes.

show abstract

Hydrogen-bond relaxation dynamics: Resolving mysteries of water ice

Cited by 148 publications

References 404 publications

From ice superlubricity to quantum friction: Electronic repulsivity and phononic elasticity

From ice superlubricity to quantum friction: Electronic repulsivity and phononic elasticity

Edge-Corrected Mean-Field Hubbard Model: Principle and Applications in 2D Materials

The electron density delocalization of hydrogen bond systems

Contact Info

Product

Resources

About