Thermal and Electrical Conductivity of Amorphous and Graphitized Carbide‐Derived Carbon Monoliths

Carbide-derived carbons (CDCs) are nanoporous carbons with a tunable pore size, making them desirable for their adsorption properties. Despite their applicability, reliable structural models are difficult to construct due to the interplay between strong short-range order and long-range disorder. Here, a mimetic methodology is developed to generate atomistic models of CDCs using Molecular Dynamics and the Environment Dependent Interaction Potential. This approach reproduces the main characteristics of experimentally-prepared CDCs, including microstructure, porosity at the nanometre scale, and graphitization with increasing temperature. An Arrhenius-based approach is used to bridge the timescale gap between Molecular Dynamics and experiment and build a connection between the simulation and synthesis temperatures. The method is robust, easy to implement, and enables a fast exploration of the adsorption properties of CDCs.

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“…[8,10,56] The most comprehensive high-temperature study is by Gläsel et al [8] who annealed up to 1585…”

Section: Comparison With Experimentsmentioning

confidence: 99%

“…[10] Atomistic models of CDCs are valuable from both a conceptual and a practical point of view. They are highly sought after as they provide a visual representation of the structure and enable direct simulation of gas adsorption and other properties.…”

Section: Introductionmentioning

confidence: 99%

Structural prediction of graphitization and porosity in carbide-derived carbons

Tomás

Suarez-Martinez

Vallejos-Burgos

et al. 2017

Carbon

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“…In contrast, the CDC materials derived from TiC largely oxidize without possessing any residues and the onset temperature increases from 421 to 563°C for TiC-CDC-800 and -1200, respectively. On the basis of these results it can be inferred that (i) the carbon content (sorption active material) of the samples can be considered to be roughly equal and (ii) in particular TiC-CDC-1000 and -1200 exhibit an enhanced graphitic character compared to the rest of the carbon materials, which is expected to be beneficial in terms of thermal conductivity [32].…”

Section: Powdered Carbon Active Materialsmentioning

confidence: 91%

Carbon‐Methanol Based Adsorption Heat Pumps: Identifying Accessible Parameter Space with Carbide‐Derived Carbon Model Materials

et al. 2020

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In adsorption heat pumps, the properties of the porous adsorbent and the refrigerant determine the performance. Major parameters for this working pair are the total uptake of the adsorptive, its kinetics, and the heat transfer characteristics. In the technical application despite powdered adsorbents, thin consolidated layers of the adsorbent can be attractive and obtained by a binder‐based approach but likely result in competing material properties. Thus, for a process optimization, the accessible parameter space and interdependencies have to be known and were deduced in this work for model porous carbons (carbide‐derived carbons derived from TiC and ZrC) and methanol as well as the addition of different amounts of boron nitride, silver, and graphite as heat‐conductive agents and the use of two binders.

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“…wt.% higher than that of the thermally-desized sample, which led to a 14% relative increase in out-of-plane electrical conductivity. However, it should be noted that amorphous carbon has lower intrinsic electrical conductivity than graphitised CF [44].…”

Section: Physical Characteristicsmentioning

confidence: 98%