Publications related to Translational and Rotational Diffusion in Water in the Gigapascal Range

Structure and dynamics of liquid water from ab initio simulations: adding Minnesota density functionals to Jacob's ladder

Ursula Röthlisberger, Justin Villard, Martin Peter Bircher

The accurate representation of the structural and dynamical properties of water is essential for simulating the unique behavior of this ubiquitous solvent. Here we assess the current status of describing liquid water using ab initio molecular dynamics, wit ...

Cambridge2024

Tomographic microscopy of functionally graded polymer-derived SiCN ceramics with tunable gradients

Jürgen Brugger, Lorenz Hagelüken

Polymer-derived ceramics (PDCs) are a very attractive class of materials due to their excellent properties such as resistance to high temperatures and harsh environments, adjustability of mechanical and functional behavior, and compatibility with a broad r ...

London2024

Temperature- and pressure-dependence of the hydrogen bond network in plastic ice VII

Livia Eleonora Bove Kado, Umbertoluca Ranieri, Maria Rescigno

We model, via classical molecular dynamics simulations, the plastic phase of ice VII across a wide range of the phase diagram of interest for planetary investigations. Although structural and dynamical properties of plastic ice VII are mostly independent o ...

AIP Publishing2022

Molecular dynamics simulations of the evaporation of hydrated ions from aqueous solution

Philip Robin Loche

Although important for atmospheric processes and gas-phase catalysis, very little is known about the hydration state of ions in the vapor phase. Here we study the evaporation energetics and kinetics of a chloride ion from liquid water by molecular dynamics ...

NATURE PORTFOLIO2022

Spectroscopy and dynamics at liquid water interfaces

Bruno Credidio

This thesis is a detailed description of three experimental investigations on aqueous interfaces. All projects made use of the microjet technology or the more recently developed flat-jet technique which enables the implementation of liquid water in vacuum ...

EPFL2022

Maximizing friction by liquid flow clogging in confinement

Ignacio Pagonabarraga Mora, Xiaoqi Zhang, Shan Chen

In the nanoscale regime, flow behaviors for liquids show qualitative deviations from bulk expectations. In this work, we reveal by molecular dynamics simulations that plug flow down to nanoscale induces molecular friction that leads to a new flow structure ...

SPRINGER2022

Molecular ordering effects in bulk and at lipid/water nanoscopic interfaces: A story of water, light, and order

Nathan Dupertuis

Water is ubiquitous on Earth, playing a critical role for a plethora of structures, processes and chemical reactions in nature. Its unique physicochemical properties originate mainly from its hydrogen bond network. Despite its recognized importance, many a ...

EPFL2021

Quantitative electronic structure and work-function changes of liquid water induced by solute

Bruno Credidio

Recent advancement in quantitative liquid-jet photoelectron spectroscopy enables the accurate determination of the absolute-scale electronic energetics of liquids and species in solution. The major objective of the present work is the determination of the ...

ROYAL SOC CHEMISTRY2021

Mixing and diffusion for rough shear flows

Maria Colombo, Klaus Martin Widmayer

This article addresses mixing and diffusion properties of passive scalars advected by rough (

C^\alpha

) shear flows. We show that in general, one cannot expect a rough shear flow to increase the rate of inviscid mixing to more than that of a smooth shear ...

2021

Quantum kinetic energy and isotope fractionation in aqueous ionic solutions

Michele Ceriotti, Lu Wang

At room temperature, the quantum contribution to the kinetic energy of a water molecule exceeds the classical contribution by an order of magnitude. The quantum kinetic energy (QKE) of a water molecule is modulated by its local chemical environment and lea ...

ROYAL SOC CHEMISTRY2020

Translational and Rotational Diffusion in Water in the Gigapascal Range

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Structure and dynamics of liquid water from ab initio simulations: adding Minnesota density functionals to Jacob's ladder

Tomographic microscopy of functionally graded polymer-derived SiCN ceramics with tunable gradients

Temperature- and pressure-dependence of the hydrogen bond network in plastic ice VII

Molecular dynamics simulations of the evaporation of hydrated ions from aqueous solution

Spectroscopy and dynamics at liquid water interfaces

Maximizing friction by liquid flow clogging in confinement

Molecular ordering effects in bulk and at lipid/water nanoscopic interfaces: A story of water, light, and order

Quantitative electronic structure and work-function changes of liquid water induced by solute

Mixing and diffusion for rough shear flows

Quantum kinetic energy and isotope fractionation in aqueous ionic solutions

Structure and dynamics of liquid water from ab initio simulations: adding Minnesota density functionals to Jacob's ladder

Tomographic microscopy of functionally graded polymer-derived SiCN ceramics with tunable gradients

Temperature- and pressure-dependence of the hydrogen bond network in plastic ice VII

Molecular dynamics simulations of the evaporation of hydrated ions from aqueous solution

Spectroscopy and dynamics at liquid water interfaces

Molecular ordering effects in bulk and at lipid/water nanoscopic interfaces: A story of water, light, and order

Quantitative electronic structure and work-function changes of liquid water induced by solute

Maximizing friction by liquid flow clogging in confinement

Mixing and diffusion for rough shear flows

Quantum kinetic energy and isotope fractionation in aqueous ionic solutions