Effects of Finite Size and Proton Disorder on Lattice-Dynamics Estimates of the Free Energy of Clathrate Hydrates

Supporting information for: Effects of Finite Size and Proton Disorder on Lattice-Dynamics Estimates of the Free Energy of Clathrate Hydrates

A Fugacity Approach for Prediction of Phase Equilibria of Methane Clathrate Hydrate in Structure H

In this communication, a thermodynamic model is presented to predict the dissociation conditions of structure H (sH) clathrate hydrates with methane as help gas. This approach is an extension of the Klauda and Sandler fugacity model (2000) for prediction of phase boundaries of sI and sII clathrate hydrates. The phase behavior of the water and hydrocarbon system is modeled using the Peng-Robinso...

Computations of diffusivities in ice and CO2 clathrate hydrates via molecular dynamics and Monte Carlo simulations

We report molecular simulation studies of the diffusion processes in ice and CO2 clathrate hydrates performed using classical potential models of water ~SPC/E! and carbon dioxide ~EPM2!. The diffusivity of H2O in ice is calculated to be 1.3310 218 m s at 200 K using molecular dynamics simulations, a result in good agreement with experimental data. We also computed the diffusivity of H2O and CO2...

Nucleation rate analysis of methane hydrate from molecular dynamics simulations.

Clathrate hydrates are solid crystalline structures most commonly formed from solutions that have nucleated to form a mixed solid composed of water and gas. Understanding the mechanism of clathrate hydrate nucleation is essential to grasp the fundamental chemistry of these complex structures and their applications. Molecular dynamics (MD) simulation is an ideal method to study nucleation at the...

Molecular Hydrogen Storage in Novel Binary Clathrate Hydrates at Near-Ambient Temperatures and Pressures, excerpt from DOE Hydrogen Program 2006 Progress Report

Program Scope Clathrate hydrates are inclusion compounds in which guest molecules occupy the cages formed by a hydrogen-bonded water network [1]. Solid gas clathrate hydrates generally form at high pressures and temperatures near or even above the ice point. Pure hydrogen hydrates have been reported to form cubic structure II hydrates under extreme conditions (200 MPa at 280 K) [2]. We have rec...