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Activation energies and the extended jump model: How temperature affects reorientation and hydrogen-bond exchange dynamics in water

https://doi.org/10.1063/5.0020015

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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

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A Microdynamic Model of Electrolyte Solutions as Derived from Nuclear Magnetic Relaxation and Self‐Diffusion Data

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Reorientational Dynamics of Water Confined in Zeolites

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P ACKMOL : A package for building initial configurations for molecular dynamics simulations

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Fast Parallel Algorithms for Short-Range Molecular Dynamics

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Comments on P3M, FMM, and the Ewald method for large periodic Coulombic systems

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Water: A Tale of Two Liquids

inferredcites →https://doi.org/10.1021/acs.chemrev.6b00765openalex-snapshot

Water Dynamics in the Hydration Shells of Biomolecules

inferredcites →https://doi.org/10.1021/acs.jpca.9b03967openalex-snapshot

Activation Energies and Beyond

inferredcites →https://doi.org/10.1021/acs.jpcb.5b07692openalex-snapshot

Reorientation of Isomeric Butanols: The Multiple Effects of Steric Bulk Arrangement on Hydrogen-Bond Dynamics

inferredcites →https://doi.org/10.1021/acs.jpcb.9b01053openalex-snapshot

Effect of Ions on Water Dynamics in Dilute and Concentrated Aqueous Salt Solutions

inferredcites →https://doi.org/10.1021/acs.jpcb.9b04647openalex-snapshot

Tests of the Stokes–Einstein Relation through the Shear Viscosity Activation Energy of Water

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On the Structural and Dynamical Properties of DOPC Reverse Micelles

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Vibrational Spectroscopy as a Probe of Structure and Dynamics in Liquid Water

inferredcites →https://doi.org/10.1021/ed055p309openalex-snapshot

Interpretation of the activation energy

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Dynamics in liquid water, water-d2, and water-t2: a comparative simulation study

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The missing term in effective pair potentials

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High-precision viscosity of supercooled water and analysis of the extended range temperature coefficient

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Solvation. A molecular dynamics study of a dipeptide in water

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STATISTICAL MERCHANICS APPLIED TO CHEMICAL KINETICS.

inferredcites →https://doi.org/10.1021/ja405201sopenalex-snapshot

Mechanisms of Acceleration and Retardation of Water Dynamics by Ions

inferredcites →https://doi.org/10.1021/jacs.6b01820openalex-snapshot

Orientational Dynamics of Water at an Extended Hydrophobic Interface

inferredcites →https://doi.org/10.1021/jp1092288openalex-snapshot

Two-Dimensional Infrared Spectroscopy of Supercooled Water

inferredcites →https://doi.org/10.1021/jp111434uopenalex-snapshot

Collective Hydrogen Bond Reorganization in Water Studied with Temperature-Dependent Ultrafast Infrared Spectroscopy

inferredcites →https://doi.org/10.1021/jp206875kopenalex-snapshot

On the Reorientation and Hydrogen-Bond Dynamics of Alcohols

inferredcites →https://doi.org/10.1021/jp8012943openalex-snapshot

Molecular Reorientation of Liquid Water Studied with Femtosecond Midinfrared Spectroscopy

inferredcites →https://doi.org/10.1021/jp805217uopenalex-snapshot

On the Molecular Mechanism of Water Reorientation

inferredcites →https://doi.org/10.1021/jp809521topenalex-snapshot

Why Water Reorientation Slows without Iceberg Formation around Hydrophobic Solutes

inferredcites →https://doi.org/10.1021/jp9119793openalex-snapshot

Water Hydrogen-Bond Dynamics around Amino Acids: The Key Role of Hydrophilic Hydrogen-Bond Acceptor Groups

inferredcites →https://doi.org/10.1021/jp9842953openalex-snapshot

Thermal Offset Viscosities of Liquid H2O, D2O, and T2O

inferredcites →https://doi.org/10.1021/jz100138zopenalex-snapshot

Hydrogen Bond Rearrangements in Water Probed with Temperature-Dependent 2D IR

inferredcites →https://doi.org/10.1039/c1cp21834dopenalex-snapshot

Water reorientation dynamics in the first hydration shells of F− and I−

inferredcites →https://doi.org/10.1039/c1cp21916bopenalex-snapshot

Non-monotonic dependence of water reorientation dynamics on surface hydrophilicity: competing effects of the hydration structure and hydrogen-bond strength

inferredcites →https://doi.org/10.1039/dc9786600199openalex-snapshot

Pressure and temperature dependence of self-diffusion in water

inferredcites →https://doi.org/10.1039/f19757100784openalex-snapshot

Tracer diffusion of tritiated water (THO) in ordinary water (H2O) under pressure

inferredcites →https://doi.org/10.1063/1.1676585openalex-snapshot

Molecular Dynamics Study of Liquid Water

inferredcites →https://doi.org/10.1063/1.1839179openalex-snapshot

Local hydrogen bonding dynamics and collective reorganization in water: Ultrafast infrared spectroscopy of HOD/D2O

inferredcites →https://doi.org/10.1063/1.3142861openalex-snapshot

Strong temperature dependence of water reorientation in hydrophobic hydration shells

inferredcites →https://doi.org/10.1063/1.3409561openalex-snapshot

On the calculation of rotational anisotropy decay, as measured by ultrafast polarization-resolved vibrational pump-probe experiments

inferredcites →https://doi.org/10.1063/1.3578472openalex-snapshot

Structural dynamics of supercooled water from quasielastic neutron scattering and molecular simulations

inferredcites →https://doi.org/10.1063/1.3679404openalex-snapshot

Reorientation dynamics of nanoconfined water: Power-law decay, hydrogen-bond jumps, and test of a two-state model

inferredcites →https://doi.org/10.1063/1.434878openalex-snapshot

Pressure and temperature dependence of the longitudinal proton relaxation times in supercooled water to −87 °C and 2500 bar

inferredcites →https://doi.org/10.1063/1.440484openalex-snapshot

The stable states picture of chemical reactions. I. Formulation for rate constants and initial condition effects

inferredcites →https://doi.org/10.1063/1.447334openalex-snapshot

A unified formulation of the constant temperature molecular dynamics methods

inferredcites →https://doi.org/10.1063/1.464397openalex-snapshot

Particle mesh Ewald: An N ⋅log( N ) method for Ewald sums in large systems

inferredcites →https://doi.org/10.1063/1.4720941openalex-snapshot

Rotational dynamics in supercooled water from nuclear spin relaxation and molecular simulations

inferredcites →https://doi.org/10.1063/1.4737390openalex-snapshot

Communication: On the origin of the non-Arrhenius behavior in water reorientation dynamics

inferredcites →https://doi.org/10.1063/1.474242openalex-snapshot

Investigation of the temperature dependence of dielectric relaxation in liquid water by THz reflection spectroscopy and molecular dynamics simulation

inferredcites →https://doi.org/10.1063/1.4896983openalex-snapshot

Origins of the non-exponential reorientation dynamics of nanoconfined water

inferredcites →https://doi.org/10.1063/1.4964284openalex-snapshot

Removing the barrier to the calculation of activation energies

inferredcites →https://doi.org/10.1063/1.4997723openalex-snapshot

Removing the barrier to the calculation of activation energies: Diffusion coefficients and reorientation times in liquid water

inferredcites →https://doi.org/10.1063/1.5023420openalex-snapshot

Expanding the calculation of activation volumes: Self-diffusion in liquid water

inferredcites →https://doi.org/10.1063/1.5046687openalex-snapshot

Perspective: Crossing the Widom line in no man’s land: Experiments, simulations, and the location of the liquid-liquid critical point in supercooled water

inferredcites →https://doi.org/10.1063/1.5050203openalex-snapshot

The activation energy for water reorientation differs between IR pump-probe and NMR measurements

inferredcites →https://doi.org/10.1063/1.5135932openalex-snapshot

On the temperature dependence of liquid structure

inferredcites →https://doi.org/10.1063/1.5139435openalex-snapshot

The dynamics of supercooled water can be predicted from room temperature simulations

inferredcites →https://doi.org/10.1073/pnas.0801554105openalex-snapshot

Water inertial reorientation: Hydrogen bond strength and the angular potential

inferredcites →https://doi.org/10.1073/pnas.0811489106openalex-snapshot

Ion–water hydrogen-bond switching observed with 2D IR vibrational echo chemical exchange spectroscopy

inferredcites →https://doi.org/10.1073/pnas.1611395114openalex-snapshot

Growth rate of crystalline ice and the diffusivity of supercooled water from 126 to 262 K

inferredcites →https://doi.org/10.1103/physreva.31.1695openalex-snapshot

Canonical dynamics: Equilibrium phase-space distributions

inferredcites →https://doi.org/10.1103/physreva.31.1913openalex-snapshot

Experimental determination of the nature of diffusive motions of water molecules at low temperatures

inferredcites →https://doi.org/10.1103/physrevlett.65.3452openalex-snapshot

Isochoric differential scattering functions in liquid water: The fifth neighbor as a network defect

inferredcites →https://doi.org/10.1126/science.1122154openalex-snapshot

A Molecular Jump Mechanism of Water Reorientation

inferredcites →https://doi.org/10.1126/science.1187707openalex-snapshot

Large Angular Jump Mechanism Observed for Hydrogen Bond Exchange in Aqueous Perchlorate Solution

inferredcites →https://doi.org/10.1146/annurev.physchem.012809.103503openalex-snapshot

Reorientation and Allied Dynamics in Water and Aqueous Solutions

What points at this work

Incoming claims: where this work appears in other papers’ reference lists and arguments.

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Examining the Impact of Water Molecules in Regulating Amicyanin Protein's Function: A Computational Study

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Thermodynamic anomalies of water near its singular temperature of 42 °C

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Dynamic Electric Field Alignment Determines the Water Rotational Motion around Protein

inferred← citeshttps://doi.org/10.1021/acs.jpcb.4c03898openalex-snapshot

Confinement Effects on Reorientation Dynamics of Water Confined within Graphite Nanoslits

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Supercritical Water: Density-Independent Angular Jumps

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Temperature Dependence of the Water Infrared Spectrum: Driving Forces, Isosbestic Points, and Predictions

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Water Diffusion Proceeds via a Hydrogen-Bond Jump Exchange Mechanism

inferred← citeshttps://doi.org/10.1039/d3sc04495eopenalex-snapshot

A structure–dynamics relationship enables prediction of the water hydrogen bond exchange activation energy from experimental data

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On the role of hydrogen-bond exchanges in the spectral diffusion of water

inferred← citeshttps://doi.org/10.1063/5.0135627openalex-snapshot

Direct calculation of the temperature dependence of 2D-IR spectra: Urea in water

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Effects of polarizability and charge transfer on water dynamics and the underlying activation energies

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Molecular dynamics of ice-active solutions at ice–water interfaces

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Spectroscopic Decoding of Ethanol–Water Clusters in Alcoholic Beverages

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