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Related publications (31)

Reactivity and energy level of a localized hole in liquid water

We study the reactivity and the energy level associated with the reduction of the H2O+ radical cation in liquid water by combining ab initio molecular dynamics simulations at the hybrid functional level, a grand-canonical formulation of solutes in aqueous ...

2018

Approximating Matsubara dynamics using the planetary model: Tests on liquid water and ice

Michele Ceriotti, Michael John Willatt

Matsubara dynamics is the quantum-Boltzmann-conserving classical dynamics which remains when real-time coherences are taken out of the exact quantum Liouvillian [T. J. H. Hele et al., J. Chem. Phys. 142, 134103 (2015)]; because of a phase-term, it cannot b ...

2018

Partial Molar Volumes of Aqua Ions from First Principles

Alfredo Pasquarello, Julia Anna Wiktor

Partial molar volumes of ions in water solution are calculated through pressures obtained from ab initio molecular dynamics simulations. The correct definition of pressure in charged systems subject to periodic boundary conditions requires access to the va ...

Amer Chemical Soc2017

Studies on fluid dynamics of the flow field and gas transfer in orbitally shaken tubes

Florian Maria Wurm, David Hacker, Xiao Shen, Dominique Terry Monteil Jr, Likuan Zhu

Orbitally shaken cylindrical bioreactors [OrbShake bioreactors (OSRs)] without an impeller or sparger are increasingly being used for the suspension cultivation of mammalian cells. Among small volume OSRs, 50-mL tubes with a ventilated cap (OSR50), origina ...

American Chemical Society2017

Study of synergetic effect, catalytic poisoning and regeneration using dielectric barrier discharge and photocatalysis in a continuous reactor: Abatement of pollutants in air mixture system

Sami Rtimi

In the present work the abatement of butyraldehyde (BUTY), dimethyl disulfide (DMDS) and their mixtures in gas phase was studied in continuous reactor at three different configurations: photocatalysis (TiO2 + UV), dielectric barrier discharge (DBD) plasma ...

Elsevier Science Bv2017

Electronic Levels of Excess Electrons in Liquid Water

Alfredo Pasquarello, Giacomo Francesco Leonardo Miceli, Francesco Ambrosio

We provide a consistent description of the electronic levels associated with localized and delocalized excess electrons in liquid water by combining hybrid-functional molecular dynamics simulations with a grand canonical formulation of solutes in aqueous s ...

Amer Chemical Soc2017

High order path integrals made easy

Michele Ceriotti, Venkat Kapil

The precise description of quantum nuclear fluctuations in atomistic modelling is possible by employing path integral techniques, which involve a considerable computational overhead due to the need of simulating multiple replicas of the system. Many approa ...

American Institute of Physics2016

A Facile in Situ and UV Printing Process for Bioinspired Self-Cleaning Surfaces

Yves Leterrier, Sara Dalle Vacche, Marina Aymara González Lazo, Feyza Karasu Kiliç, Ioannis Katrantzis

A facile in situ and UV printing process was demonstrated to create self-cleaning synthetic replica of natural petals and leaves. The process relied on the spontaneous migration of a fluorinated acrylate surfactant (PFUA) within a low-shrinkage acrylated h ...

MDPI2016

Strong Coupling between Nanofluidic Transport and Interfacial Chemistry: How Defect Reactivity Controls Liquid-Solid Friction through Hydrogen Bonding

Gabriele Tocci

Defects are inevitably present in nanofluidic systems, yet the role they play in nanofluidic transport remains poorly understood. Here, we report ab initio molecular dynamics (AIMD) simulations of the friction of liquid water on defective graphene and boro ...

Amer Chemical Soc2016

Resonance in swirling wakes and sloshing waves : non-normal and sublinear effects

Francesco Viola

Similarly to mechanical structures, stable flows can exhibit resonance when perturbed by an impulsive or harmonic forcing. Swirling wakes and sloshing waves belong to this kind of flows and manifest large energy response when excited close to their natural ...

EPFL2016

Liquid Water through Density-Functional Molecular Dynamics: Plane-Wave vs Atomic-Orbital Basis Sets

Alfredo Pasquarello, Giacomo Francesco Leonardo Miceli

We determine and compare structural, dynamical, and electronic properties of liquid water at near ambient conditions through density-functional molecular dynamics simulations, when using either plane-wave or atomic-orbital basis sets. In both frameworks, t ...

Amer Chemical Soc2016

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