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8 results for “Clathrate”
Exponential approximation of the coherence contribution to the thermal conductivity of complex clathrate-type crystals
<p>The low-temperature properties of guest-host crystals, such as clathrates and skutterudites, offer a rich playground for discovering novel physical phenomena and developing new materials with unique properties. The temperature dependence of thermal conductivity in these materials can exhibit both crystal-like and glass-like behavior, which reflects the properties of the phonon excitations and various scattering mechanisms. The ultra-low thermal conductivity of clathrate crystals is closely related to the concept of minimal thermal conductivity, which is determined by the intrinsic phonon scattering in the material. In this work, the temperature dependence of thermal conductivity for both crystal-like and glass-like behavior of different structural types of clathrates and skutterudites was analyzed using the ”Unified theory of thermal transport in crystals and glasses” of M. Simoncelli, N. Marzari & F. Mauri. A method was proposed and tested for the coherence contribution related to wave-like tunneling and loss of coherence between different vibrational eigenstates. The temperature dependence of the coherence contribution to thermal conductivity was approximated by the exponential function of an Arrhenius type with characteristic energy <em>E</em> and characteristic minimal thermal conductivity parameter <em>κ</em><sub>0</sub>. The coherence contribution is intertwined with other phonon scattering mechanisms, and over a wide temperature range, its temperature dependence is universal with parameters depending on the crystal structure, positional disorder, and impurity doping. This work provides insights into the temperature dependence of thermal conductivity in guest-host materials and its importance for designing and optimizing their properties for various applications, such as thermoelectric generators</p>
Rapid Impact Crater Relaxation Caused by An Insulating Methane Clathrate Crust on Titan: Data and Marc Files
<p><span>Data files for several figures in the manuscript "Rapid Impact Crater Relaxation Caused by An Insulating Methane Clathrate Crust on Titan" Published in The Planetary Science Journal. This includes data for the following figures: 4, 6, 7, 8 and 10. Two example Hexagon Marc-Mentat mud files for the axisymmetric thermal simulation and mechanical simulation of a 10 km thick clathrate, 85 km diameter crater are also included.</span></p> <p><span>Each column is self-explanatory except for the two relative depth data files. "Relative_Depth_Deep_Fig8" includes the results for simulations that use the initially deeper crater depth, and "Relative_Depth_Shallow_Fig8" includes the results for simulations that use the initially shallower crater depth. The columns are labeled with a shorthand notation for pairs of columns that represent the relative crater depth at specified times in the simulation. An example of time is “t(yr)_v21_120_5” and the corresponding relative depth column is “v21_Rd_120_5.” Time is given in years and relative depth is unitless. These specific examples provide results for a simulation that has a viscosity cutoff of 10^21 Pa s and a 120 km diameter crater with a 5 km thick methane clathrate crust overlying water ice.</span></p>
Model input files and output data for Pluto clathrate formation modeling
<p>Geochemical and thermal modeling input files and data for "Timing and abundance of clathrate formation controls ocean evolution in outer solar system bodies"</p>
The effects of methane clathrates on the thermal and seismic profile of Titan's icy lithosphere
<p>Dataset and codes used in the publication of the same name. Two main folders include the data for the pure water ice model and a model with a 10 km clathrate lid. Within the main folders are SAC_files containing the synthetic seismograms and the Mineos surface wave dispersion data. The sac files are named by distance and component (vertical Z, East E or North N). </p>
LED Binding Energy Calculations for POCB/PEI Polymer Hydrate Clathrates
<p>Raw data used to calculate the binding energies of POCB and PEI clathrate hydrates</p>
The insulating effect of a clathrate cap on Titan's thermal evolution - data files
<p>Data files to produce figures in the main text and the Supporting Information of a manuscript entitled 'The insulating effect of a clathrate cap on Titan's thermal evolution' written by Klara Kalousova and Christophe Sotin and submitted to Geophysical Research Letters.</p>
Electric-Field Control of Neon Uptake and Release to and from Clathrate Hydrates
<p>The thermodynamic and kinetic properties of neon uptake and release to and from a sII clathrate hydrate were evaluated using molecular dynamics simulation in the absence and presence of an applied static electric field. In the case of neon “leakage”, neon clathrate in contact with a vacuum was simulated at temperatures ranging from 200 to 225 K for 0.5 μs, with progressive neon-emptying of cages monitored. Activation energies for release and uptake were 16.4 and 14.9 kJ/mol, respectively—consistent with experimentally determined values; for neon release in a 0.7 V/nm electric field, the value declines to 6.5 kJ/mol, suggesting its use as a control agent in facilitating gas release from already-loaded clathrates. For neon uptake into an initially empty hydrate, loading free energies for 512 and 51264 cages, computed via thermodynamic integration, was lower than that previously reported for methane uptake into sI hydrates.</p>
Local Energy Decomposition of POCB Polymer Clathrate Hydrate
<p>LED for the POCB polymer clathrate hydrate</p>
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