We perform a comparative study of six common carbon interatomic potentials: Tersoff, REBO-II, ReaxFF, EDIP, LCBOP-I and COMB3. To ensure fair comparison, all the potentials are used as implemented in the molecular dynamics package LAMMPS. Using the liquid quenching method we generate amorphous carbons at different densities, and subsequently anneal at high temperature. The amorphous carbon system provides a critical test of the transferability of the potential, while the annealing simulations illustrate the graphitization process and test bond-making and-breaking. A wide spread of behavior is seen across the six potentials, with quantities such as sp 2 fraction, radial distribution function, morphology, ring statistics, and 002 reflection intensity differing considerably. While none of the potentials is perfect, some perform particularly poorly. The lack of transferability can be traced to the details of the functional form, suggesting future directions in the development of carbon potentials.

A unified optimization criterion for Carnot engines and refrigerators is proposed. It consists of maximizing the product of the heat absorbed by the working system times the efficiency per unit time of the device, either the engine or the refrigerator. This criterion can be applied to both low symmetric dissipation Carnot engines and refrigerators. For engines the criterion coincides with the maximum power criterion and then the Curzon-Ahlborn efficiency η(CA)=1-√T(c)/T(h) is recovered, where T(h) and T(c) are the temperatures of the hot and cold reservoirs, respectively [Esposito, Kawai, Lindenberg, and Van den Broeck, Phys. Rev. Lett. 105, 150603 (2010)]. For refrigerators the criterion provides the counterpart of Curzon-Ahlborn efficiency for refrigerators ε(CA)=[1/(√1-(T(c)/T(h))]-1, first derived by Yan and Chen for the particular case of an endoreversible Carnot-type refrigerator with linear (Newtonian) finite heat transfer laws [Yan and Chen, J. Phys. D: Appl. Phys. 23, 136 (1990)].

We apply a unified and trade-off based optimization for low-dissipation models of cyclic heat devices which accounts for both useful energy and losses. The resulting performance regime lies between those of maximum first-law efficiency and maximum χ (a unified figure of merit corresponding to power output of heat engines). The bounds available for both symmetric and extremely asymmetric heat devices are explicitly obtained. The similarities for heat engines and refrigerators and the energetic advantages of the trade-off optimization are specially stressed.

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We present a model which deepens into the role that normal scattering has on the thermal conductivity in semiconductor bulk, micro and nanoscale samples. Thermal conductivity as a function of the temperature undergoes a smooth transition from a kinetic to a collective regime that depends on the importance of normal scattering events. We demonstrate that in this transition, the key point to fit experimental data is changing the way to perform the average on the scattering rates. We apply the model to bulk Si with different isotopic compositions obtaining an accurate fit. Then we calculate the thermal conductivity of Si thin films and nanowires by only introducing the effective size as additional parameter. The model provides a better prediction of the thermal conductivity behavior valid for all temperatures and sizes above 30 nm with a single expression. Avoiding the introduction of confinement or quantum effects, the model permits to establish the limit of classical theories in the study of the thermal conductivity in nanoscopic systems.

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.

Disordered carbons comprise graphene fragments assembled into three-dimensional networks. It has long been debated whether these networks contain positive curvature, as seen in fullerenes, negative curvature, as proposed for the schwarzite structures, or zero curvature, as in ribbons. We present a meshbased approach to analyze the topology of a set of nanoporous and glassy carbon models that accurately reproduce experimental properties. Although all three topological elements are present, negatively curved structures dominate. At the atomic level, analysis of local environments shows that sp-and sp 3 -bonded atoms are associated with line defects and screw dislocations that resolve topological complexities such as termination of free edges and stacking of low curvature regions into ribbons. These results provide insight into the synthesis of porous carbon materials, glassy carbon and the graphitizability of carbon materials.

Glassy carbon is a technologically important material with isotropic properties that is nongraphitizing up to ∼3000 °C and displays complete or "superelastic" recovery from large compression. The pressure limit of these properties is not yet known. Here we use experiments and modeling to show permanent densification, and preferred orientation occurs in glassy carbon loaded to 45 GPa and above, where 45 GPa represents the limit to the superelastic and nongraphitizing properties of the material. The changes are explained by a transformation from its sp^{2} rich starting structure to a sp^{3} rich phase that reverts to fully sp^{2} bonded oriented graphite during pressure release.