Molecular Dynamics Calculations for Ice Ih

Burnham, Christian J.; Li, J.-C.; Leslie, Maurice

doi:10.1021/jp9632596

Cited by 41 publications

(22 citation statements)

References 7 publications

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“…Kumagai et al . have proposed a flexible KKY potential which has three separate terms: V HO , V HH and V OO in order to account the intra- and inter-molecular interactions separately11 and adopted by our previous MD calculation29. However, since those models have not distinguished O–O linked by O:H-O or not, the reproduction of the proton centring of ice VIII-X has seldom been reported.…”

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confidence: 99%

Hydrogen-bond potential for ice VIII-X phase transition

Zhang

Chen

2016

Sci Rep

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Repulsive force between the O-H bonding electrons and the O:H nonbonding pair within hydrogen bond (O-H:O) is an often overlooked interaction which dictates the extraordinary recoverability and sensitivity of water and ice. Here, we present a potential model for this hidden force opposing ice compression of ice VIII-X phase transition based on the density functional theory (DFT) and neutron scattering observations. We consider the H-O bond covalent force, the O:H nonbond dispersion force, and the hidden force to approach equilibrium under compression. Due to the charge polarization within the O:H-O bond, the curvatures of the H-O bond and the O:H nonbond potentials show opposite sign before transition, resulting in the asymmetric relaxation of H-O and O:H (O:H contraction and H-O elongation) and the H+ proton centralization towards phase X. When cross the VIII-X phase boundary, both H-O and O:H contract slightly. The potential model reproduces the VIII-X phase transition as observed in experiment. Development of the potential model may provide a choice for further calculations of water anomalies.

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confidence: 99%

Hydrogen-bond potential for ice VIII-X phase transition

Zhang

Chen

2016

Sci Rep

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“…22͒ as part of our long term investigation of water potentials for ices. 23,24 Pol is a variant of the Sprik-Klein fluctuating polarization class of potentials 25 and has been shown to give reasonable results for liquid water. Also, a MD simulation of ice Ih was used as a reference to the ice VIII results.…”

Section: Discussionmentioning

confidence: 99%

Neutron spectroscopy of ice VIII in the region of 20–500 meV

Burnham

Kolesnikov

et al. 1999

Phys. Rev. B

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Vibrational spectra of high-pressure phase ice VIII have been studied by inelastic neutron scattering over a wide energy transfer range, including external intermolecular and internal intramolecular modes up to 500 meV. It was clearly shown that the stretching intramolecular modes in ice VIII exhibit a narrow peak at an energy of 426 meV ͑or 3436 cm Ϫ1 ͒, which is higher than observed in all other known ice phases. The width of the peak ͑ϳ20 meV or 161 cm Ϫ1 ͒ is much narrower than for other forms of ice ͑e.g., ϳ40 meV or 323 cm Ϫ1 for ice Ih͒, indicating a weak coupling between lattice and intramolecular stretching modes.

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“…As was previously reported, the KKY potential parameters need to be reparametrized to reproduce the water gas-phase frequencies. [21] In the simulations with TIP3P, the intramolecular degrees of freedom in water were constrained by using the SHAKE algorithm. [22] For the electrostatic interactions, two alternatives were used, namely, TIP3P-standard point charges and DMs including point charges plus additional atomic moments up to quadrupole on oxygen, and up to dipole on hydrogen (see Table 2).…”

Section: Experimental and Computational Methodsmentioning

confidence: 99%

Atomistic Simulations of CO Vibrations in Ices Relevant to Astrochemistry

Plattner¹,

Meuwly²

2008

ChemPhysChem

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The experimental absorption band of carbon monoxide (CO) in mixed ices has been extensively studied in the past. The astrophysical interest in this band is related to its characteristic shape, which appears to depend on the surrounding ice structure. Herein, molecular dynamics simulations are carried out to analyze the relationship between the structure of the ice and the infrared (IR) spectrum of embedded CO molecules at different concentrations. Instead of conventional force fields, anharmonic potentials are used for the bonded interactions. The electrostatic interactions are more accurately described by means of fluctuating atomic multipole moments (up to quadrupole). The experimentally observed splitting of the CO absorption band (gas phase: 2143 cm(-1)) into a blue- (2152 cm(-1)) and a red-shifted (2138 cm(-1)) signal is also found in the simulations. Complementary atomistic simulations allow us to relate the spectra with the structural features. The distinction between interstitial and substitutional CO molecules as the origin of this splitting is found to be qualitatively correct. However, at increasing CO concentrations, additional effects-such as mutual interactions between CO molecules-become important, and the simplistic picture needs to be revised.

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Molecular Dynamics Calculations for Ice Ih

Cited by 41 publications

References 7 publications

Hydrogen-bond potential for ice VIII-X phase transition

Hydrogen-bond potential for ice VIII-X phase transition

Neutron spectroscopy of ice VIII in the region of 20–500 meV

Atomistic Simulations of CO Vibrations in Ices Relevant to Astrochemistry

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