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

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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 ...

Since the 4th 1998 edition, there have been numerous crucial advances to the modelling and the basic understanding of solidification phenomena, and with its linking to experimental results. These topics have been incorporated into this 5th Fully Revised Ed ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

We present an extensive study of the quantum dynamics of molecular hydrogen trapped within the nanocavities of two hydrate structures at low temperatures, namely, clathrate structure II and filled ice structure Cl. By inelastic neutron scattering measureme ...

Hydrates of gas are non-stoichiometric inclusion compounds constituted of water and gas. Therein, the water molecules are hydrogen-bonded and form three-dimensional crystalline networks incorporating different kinds of polar or nonpolar guest gas molecules ...

Overprediction of fine-particle ammonium-sulfate molar ratios (R) by thermodynamic models is suggested as evidence for interactions with organic constituents that inhibit the equilibration of gas-phase ammonia with aerosol sulfate and questions the equilib ...

The mechanical strength of metals depends on their resistance against various microscopic deformation processes. In ductile metals, the most important process is shearing of the crystal lattice by dislocations. One of the fundamental aspects of dislocation ...

Monte Carlo simulations are the foundational technique for predicting thermodynamic properties of open systems where the process of interest involves the exchange of particles. Thus, they have been used extensively to computationally evaluate the adsorptio ...

Nine accurate experimental data sets on amorphous calcium carbonate (ACC) formation in dilute solution were collected varying temperature and pH. The entire precipitation process is described using a complete thermodynamic-kinetic model. The thermodynamic ...

Reactions between gas molecules, e.g. H-2 and CO2 and solids take place at the surface. The electronic states and the local geometry of the atomic arrangement determine the energy of the adsorbate, i.e. the initial molecule and the transition state. Here w ...

The nucleation mechanisms of methane hydrates are studied using well-tempered metadynamics and restrained molecular dynamics. The collective variables we used to follow the process are the methane-methane and methane-water coordination numbers, from which ...

This article is an adapted version of the introductory chapter of a book whose publication is imminent. It bears the title "Biothermodynamics - The role of thermodynamics in biochemical engineering." The aim of the paper is to give a very short overview of ...

A boreal bog located in the James Bay lowlands, Canada, was instrumented with an open-path gas analyzer to monitor the turbulent fluxes of methane throughout the summer of 2012. The mostly continuous eddy covariance measurements permitted the study of meth ...

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

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Summer methane fluxes from a boreal bog in northern Quebec, Canada, using eddy covariance measurements