Clathrate structure-type recognition: Application to hydrate nucleation and crystallisation

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Large-cage occupation and quantum dynamics of hydrogen molecules in sII clathrate hydrates

Richard Gaal, Livia Eleonora Bove Kado, Umbertoluca Ranieri

Hydrogen clathrate hydrates are ice-like crystalline substances in which hydrogen molecules are trapped inside polyhedral cages formed by the water molecules. Small cages can host only a single H-2 molecule, while each large cage can be occupied by up to f ...

Aip Publishing2024

Growth and investigation of Argon thin films adsorbed on graphite by means of Ultrafast Electron Diffraction

Paolo Usai

Starting from our big universe to the microscopic world, phase transitions play an important role in nature. Just after the Big Bang our universe experienced multiple phase transitions, from high-temperature plasma to the matter we know today. Phase transi ...

EPFL2023

Advances in hydration and thermodynamics of cementitious systems

Karen Scrivener, Patrick Juilland, Aslam Kunhi Mohamed, Fabien Jacques Michel Georget, Thomas Matschei

Optimising the hydration of cementitious materials is crucial to leverage their full potential and avoid wasting resources, embodied energy and CO2. Understanding the fundamental mechanisms is key to reach these objectives. In this paper, we review progres ...

Pergamon-Elsevier Science Ltd2023

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

Microbial-induced carbonate precipitation applicability with the methane hydrate-bearing layer microbe

Alexandra Clarà Saracho

Production of methane gas from the methane-hydrate-bearing layer below the deep-ocean floor is expected to be crucial in the future of energy resources worldwide. During the methane gas-production phase from the methane hydrate with the depressurisation me ...

ELSEVIER SCI LTD2020

Using High-Temporal-Resolution Ambient Data to Investigate Gas-Particle Partitioning of Ammonium over Different Seasons

Athanasios Nenes, Qianyu Zhao, Yan Feng

Ammonium is one of the dominant inorganic water-soluble ions in fine particulate matter (PM2.5). In this study, source apportionment and thermodynamic equilibrium models were used to analyze the relationship between pH and the partitioning of ammonium (eps ...

AMER CHEMICAL SOC2020

Inexpensive modeling of quantum dynamics using path integral generalized Langevin equation thermostats

Michele Ceriotti, David Mark Wilkins, Venkat Kapil, Jinggang Lan

The properties of molecules and materials containing light nuclei are affected by their quantum mechanical nature. Accurate modeling of these quantum nuclear effects requires computationally demanding path integral techniques. Considerable success has been ...

2020

Observation of methane filled hexagonal ice stable up to 150 GPa

Philippe Gillet, Richard Gaal, Livia Eleonora Bove Kado, Umbertoluca Ranieri

Gas hydrates consist of hydrogen-bonded water frameworks enclosing guest gas molecules and have been the focus of intense research for almost 40 y, both for their fundamental role in the understanding of hydrophobic interactions and for gas storage and ene ...

National Academy of Sciences2019

Predicting homogeneous nucleation rate from atomistic simulations

Bingqing Cheng

Predictive modelling and quantitative understanding of nucleation is essential for predicting phase transformation processes in nature and precisely controlling material synthesis and processing. Atomistic modeling is a powerful tool for capturing the dyna ...

EPFL2019

Water Activity from Equilibrium Molecular Dynamics Simulations and Kirkwood-Buff Theory

Satoshi Takahama, Mária Lbadaoui-Darvas

Water activity and related thermodynamic properties are calculated for several aqueous solutions using equilibrium molecular dynamics in conjunction with the recent extension of the Kirkwood-Buff (KB) theory for closed systems. The general applicability of ...

AMER CHEMICAL SOC2019

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