Local self-motion of water through the Van Hove function

Shinohara, Yuya; Dmowski, Wojciech; Iwashita, Takuya; Ishikawa, Daisuke; Baron, Alfred Q. R.; Egami, T.

doi:10.1103/physreve.102.032604

Cited by 16 publications

(26 citation statements)

References 36 publications

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“…16 The self-part of the VHF shows that the diffusivity of a water molecule within the first 1 ps is different from the macroscopic diffusivity. 17 The interpretation developed from this result is that the diffusivity observed in the VHF observed by IXS is from the short-time region, while the diffusive behavior observed by quasi-elastic neutron scattering (QENS) and other macroscopic methods originates from long-time diffusion.…”

Section: ■ Introductionmentioning

confidence: 92%

“…The temperature dependence of the VHF of water was investigated through IXS and classical molecular dynamics (CMD) simulations, establishing a relationship between the local rearrangement of water molecules and the Maxwell relaxation time . The self-part of the VHF shows that the diffusivity of a water molecule within the first 1 ps is different from the macroscopic diffusivity . The interpretation developed from this result is that the diffusivity observed in the VHF observed by IXS is from the short-time region, while the diffusive behavior observed by quasi-elastic neutron scattering (QENS) and other macroscopic methods originates from long-time diffusion.…”

Section: Introductionmentioning

confidence: 99%

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Investigating the Accuracy of Water Models through the Van Hove Correlation Function

Matsumoto

Thompson

Vuong

et al. 2021

J. Chem. Theory Comput.

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We present molecular-simulation-based calculations of the Van Hove correlation function (VHF) of water using multiple modeling approaches: classical molecular dynamics with simple three-site nonpolarizable models, with a polarizable model, and with a reactive force field; density functional tight-binding molecular dynamics; and ab initio molecular dynamics. Due to the many orders of magnitude difference in the computational cost of these approaches, we investigate how small and short the simulations can be while still yielding sufficiently accurate and interpretable results for the VHF. We investigate the accuracy of the different models by comparing them to recently published inelastic X-ray scattering measurements of the VHF. We find that all of the models exhibit qualitative agreement with the experiments, and in some models and for some properties, the agreement is quantitative. This work lays the foundation for future simulation approaches to calculating the VHF for aqueous solutions in bulk and under nanoconfinement.

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Section: ■ Introductionmentioning

confidence: 92%

Section: Introductionmentioning

confidence: 99%

Investigating the Accuracy of Water Models through the Van Hove Correlation Function

Matsumoto

Thompson

Vuong

et al. 2021

J. Chem. Theory Comput.

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“…44 Investigations of the VHF of aqueous solution from molecular simulations have thus far been limited to classical MD simulations. 19,25 Here, we performed MD simulations at the DFTB level on the aqueous solutions of the chloride salts KCl, NaCl, and MgCl 2 . Our validation against DFT results shows that DFTB can be used to explore the hydration effect of ions within reasonable agreement with rst principles methods in terms of structure and dynamics predictions.…”

Section: Introductionmentioning

confidence: 99%

Quantum chemical investigation of the effect of alkali metal ions on the dynamic structure of water in aqueous solutions

Khanal

Irle

2022

RSC Adv.

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“…The van Hove function is the fundamental two-body correlation function to characterise the dynamics of bulk liquids [1][2][3]. Given a particle at the origin at time t = 0, the van Hove function G(r, t) gives the probability density of finding a particle at a distance r away from the origin at time t. The van Hove function can be measured experimentally via confocal microscopy [2,4] or by measuring its Fourier transform, the intermediate scattering function, and then inverse Fourier transforming to real space [3,5]. Studying the van Hove function yields significant insight into the dynamics of simple and complex systems.…”

Section: Introductionmentioning

confidence: 99%

Dynamic Decay and Superadiabatic Forces in the van Hove Dynamics of Bulk Hard Sphere Fluids

Treffenstädt,

Schindler,

Schmidt

2022

Preprint

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We study the dynamical decay of the van Hove function of Brownian hard spheres using event-driven Brownian dynamics simulations and dynamic test particle theory. Relevant decays mechanisms include deconfinement of the self particle, decay of correlation shells, and shell drift. Comparison to results for the Lennard-Jones system indicates the generality of these mechanisms for dense overdamped liquids. We use dynamical density functional theory on the basis of the Rosenfeld functional with self interaction correction. Superadiabatic forces are analysed using a recent power functional approximation. The power functional yields a modified Einstein long-time self diffusion coefficient in good agreement with simulation data.

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Local self-motion of water through the Van Hove function

Cited by 16 publications

References 36 publications

Investigating the Accuracy of Water Models through the Van Hove Correlation Function

Investigating the Accuracy of Water Models through the Van Hove Correlation Function

Quantum chemical investigation of the effect of alkali metal ions on the dynamic structure of water in aqueous solutions

Dynamic Decay and Superadiabatic Forces in the van Hove Dynamics of Bulk Hard Sphere Fluids

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