Publications related to Aqueous Solvation Dynamics at Metal Oxide Surfaces

Related publications (32)

Dynamics of the charge transfer to solvent process in aqueous iodide

Majed Chergui, Alfredo Pasquarello, Jinggang Lan

Charge-transfer-to-solvent states in aqueous halides are ideal systems for studying the electron-transfer dynamics to the solvent involving a complex interplay between electronic excitation and solvent polarization. Despite extensive experimental investiga ...

Nature Portfolio2024

A cut-cell method for the numerical simulation of 3D multiphase flows with strong interfacial effects

Marco Picasso, Alexandre Caboussat, Alexandre Masserey, Julien Hess

We present a numerical model for the approximation of multiphase flows with free surfaces and strong interfacial effects. The model relies on the multiphase incompressible Navier-Stokes equations, and includes surface tension effects on the interfaces betw ...

Academic Press Inc Elsevier Science2024

Low-Temperature Dynamics of Water Confined in Unidirectional Hydrophilic Zeolite Nanopores

Livia Eleonora Bove Kado, Umbertoluca Ranieri, Maria Rescigno

The dynamical properties of water molecules confinedin the unidirectionalhydrophilic nanopores of AlPO4-54 are investigated withquasi-elastic neutron scattering as a function of temperature downto 118 K. AlPO4-54 has among the largest pores known foralumin ...

AMER CHEMICAL SOC2023

Atomic scale volume and grain boundary diffusion elucidated by in situ STEM

Johann Michler, Xavier Maeder, Laszlo Pethö

Diffusion is one of the most important phenomena studied in science ranging from physics to biology and, in abstract form, even in social sciences. In the field of materials science, diffusion in crystalline solids is of particular interest as it plays a p ...

Nature Portfolio2023

Nonparametric estimation for SDE with sparsely sampled paths: An FDA perspective

Victor Panaretos, Leonardo Vincenzo Santoro, Neda Mohammadi Jouzdani

We consider the problem of nonparametric estimation of the drift and diffusion coefficients of a Stochastic Differential Equation (SDE), based on n independent replicates {Xi(t) : t is an element of [0 , 1]}13 d B(t), where alpha is an element of {0 , 1} a ...

Elsevier2024

Diffusion of connected and autonomous vehicles concerning mode choice, policy interventions and sustainability impacts: A system dynamics modelling study

Evangelos Paschalidis

Connected and autonomous vehicles (CAV) have seen a rapid development over the past decade. However, wide diffusion of high level CAVs is still decades to come, and will depend on many technological, policy and public acceptance factors. Merging a traditio ...

ELSEVIER SCI LTD2023

Scaling Description of Dynamical Heterogeneity and Avalanches of Relaxation in Glass-Forming Liquids

Matthieu Wyart

We provide a theoretical description of dynamical heterogeneities in glass-forming liquids, based on the premise that relaxation occurs via local rearrangements coupled by elasticity. In our framework, the growth of the dynamical correlation length e and o ...

American Physical Society2023

Development of next-generation microfluidic systems for enhanced, faster, and cost-effective immunoassays for tissue diagnostics - Ac electrothermal flow & Acoustofluidics

Muaz Salama Abdelmonem Draz

The application of microfluidics in the field of surface-based assays and more specifically, the spatial molecular profiling of tumor tissues has gained a lot of interest, especially with the increased interest in personalized medicine and targeted therapy ...

EPFL2023

Simulating Microswimmers Under Confinement With Dissipative Particle (Hydro) Dynamics

Ignacio Pagonabarraga Mora

In this work we study microwimmers, whether colloids or polymers, embedded in bulk or in confinement. We explicitly consider hydrodynamic interactions and simulate the swimmers via an implementation inspired by the squirmer model. Concerning the surroundin ...

FRONTIERS MEDIA SA2022

Impact of dipole-dipole interactions on motility-induced phase separation

Ignacio Pagonabarraga Mora, Elena Sesé Sansa

We present a hydrodynamic theory for systems of dipolar active Brownian particles which, in the regime of weak dipolar coupling, predicts the onset of motility-induced phase separation (MIPS), consistent with Brownian dynamics (BD) simulations. The hydrody ...

ROYAL SOC CHEMISTRY2022

Effects of surface wettability on (001)-WO3 and (100)-WSe2: A spin-polarized DFT-MD study

Kevin Sivula

An extensive understanding of WO3 and WSe2 bulk crystalline structures and explicit solvent effects on (001)-WO3 and (100)-WSe2 facets are essential for design of efficient (photo) electrocatalysts. The atomistic level understanding of both WO(3 )and WSe2 ...

ELSEVIER2022

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

Numerical simulation of sediment dynamics with free surface flows

Arwa Mrad

We present a numerical model for the simulation of 3D mono-dispersed sediment dynamics in a Newtonian flow with free surfaces. The physical model is a macroscopic model for the transport of sediment based on a sediment concentration with a single momentum ...

EPFL2021

Hyperpolarization of inorganic solids

Snaedis Björgvinsdóttir

Solid-state NMR can provide information about the atomic level structure and dynamics of materials. It directly probes symmetry and structure at nuclear sites, and is especially useful for investigation of disordered or amorphous solids that lack long rang ...

EPFL2020

Development of free-boundary equilibrium and transport solvers for simulation and real-time interpretation of tokamak experiments

Francesco Carpanese

To exploit fusion as a source of energy, a hot and dense confined plasma is needed. This is achieved in tokamaks by actively controlling the plasma state meaning shape, position and internal kinetic profiles. This thesis addresses two topics: the developme ...

EPFL2021

Entropic Fokker-Planck kinetic model

Mohammadhossein Gorji

The diffusion limit of kinetic systems has been subject of numerous studies since prominent works of Lebowitz et al. [1] and van Kampen [2]. More recently, the topic has seen a fresh interest from the rarefied gas simulation perspective. In particular, Fok ...

2021

Scaling analyses for hyperpolarization transfer across a spin-diffusion barrier and into bulk solid media

David Lyndon Emsley, Arthur César Pinon

By analogy to heat and mass transfer film theory, a general approach is introduced for determining hyperpolarization transfer rates between dilute electron spins and a surrounding nuclear ensemble. These analyses provide new quantitative relationships for ...

2021

Automated Multiscale Approach To Predict Self-Diffusion from a Potential Energy Field

Berend Smit, Senja Dominique Barthel

For large-scale screening studies there is a need to estimate the diffusion of gas molecules in nanoporous materials more efficiently than (brute force) molecular dynamics. In particular for systems with low diffusion coefficients molecular dynamics can be ...

2019

Hydro-mechanical coupling in porous rocks: hidden dependences to the microstructure?

Lucas Xan Pimienta

While hydro-mechanical coupling in rocks is generally well understood, exotic rock poroelastic responses-such as unexpected dependence to fluid diffusion time and low skeleton moduli-have been reported. Hydro-mechanical coupling, or poroelasticity, explain ...

OXFORD UNIV PRESS2021

Oxygen diffusion through air–water free surfaces in a pump–turbine operating in condenser mode

François Avellan, Elena Vagnoni, Loïc Andolfatto

The present research aims at understanding the mass transfer of air into water in a reversible pump turbine operating in condenser mode. In particular, the diffusion of oxygen through the water free-surface both in the vaneless gap between the impeller bla ...

2019