Shaded view of the supertetrahedral solid (left) with SOD zeolite topology, which is filled with metal atoms to form the initially unrelaxed ONM (right). The ONM is obtained once the original sacrificial hard template framework is removed. (Online version in colour.)

Shaded view of the supertetrahedral solid (left) with SOD zeolite topology, which is filled with metal atoms to form the initially unrelaxed ONM (right). The ONM is obtained once the original sacrificial hard template framework is removed. (Online version in colour.)

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Ordered Nanoporous Metals (ONMs) form a new family of nanoporous materials composed only of pure metals. The expected impact is considerable from combining the ordered nanopore structure of MOFs, zeolites and carbon schwartzites with the robustness and electronic conductivity of metals. Little is known about their stability and structural features....

Contexts in source publication

Context 1
... structures should exhibit stationary behaviour of the potential energy cell parameters, once the simulations are equilibrated. In electronic supplementary material, figure S1, these magnitudes are plotted for the Pt-CRI-ST3 ONM (see below) at 300 K, as an example. The slopes values close to zero are indicative of the stationary behaviour. ...
Context 2
... Conceptual design and atomistic model building A schematic view of the construction of the ONMs designed in this study is illustrated in figure 1. In order to show the relation between the ONM and the original sacrificial hard template framework, in the left side, we include a shaded view of the supertetrahedral (ST) solid with SOD zeolite topology used in this case, while its designed negative replica ONM is shown on the right, which is the structure left once the original template is etched. ...
Context 3
... built GeS 2 supertetrahedral solids in silico, using the Tobunporous code [48,49], which automatically constructs crystalline porous structures, exploiting in silico reticular chemistry, based on any desired topology used as topological structural template and rescaling appropriately the cell parameters. An example of a supertetrahedral solid built in this way is shown in figure 1, while in figure 2 we show three of the solids built by templating with MOFs. More snapshots of the stable ONMs are shown in electronic supplementary material, figure S6 of the ESI. ...
Context 4
... structures should exhibit stationary behaviour of the potential energy cell parameters, once the simulations are equilibrated. In electronic supplementary material, figure S1, these magnitudes are plotted for the Pt-CRI-ST3 ONM (see below) at 300 K, as an example. The slopes values close to zero are indicative of the stationary behaviour. ...
Context 5
... Conceptual design and atomistic model building A schematic view of the construction of the ONMs designed in this study is illustrated in figure 1. In order to show the relation between the ONM and the original sacrificial hard template framework, in the left side, we include a shaded view of the supertetrahedral (ST) solid with SOD zeolite topology used in this case, while its designed negative replica ONM is shown on the right, which is the structure left once the original template is etched. ...
Context 6
... built GeS 2 supertetrahedral solids in silico, using the Tobunporous code [48,49], which automatically constructs crystalline porous structures, exploiting in silico reticular chemistry, based on any desired topology used as topological structural template and rescaling appropriately the cell parameters. An example of a supertetrahedral solid built in this way is shown in figure 1, while in figure 2 we show three of the solids built by templating with MOFs. More snapshots of the stable ONMs are shown in electronic supplementary material, figure S6 of the ESI. ...

Citations

... 23,24 The validity of this dependence in MOFs, 25,26 and in ordered nanoporous metals indicates that the cumulative contributions of the existing interatomic interactions beyond next-neighbors account for this behavior in porous materials. 27 Zwijnenburg et al. conducted a series of work on the stability of zeolites and related structural factors. 21 They developed a simple topological model based on polyhedral tiles and the analysis of the face-size distribution that can be used to predict the thermodynamic viability of the synthesis of zeolites built by simple tilings for a fixed average face-size. ...
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Zeolite stability, in terms of lattice energy, is revisited from a crystal-chemistry point of view. A linearized equation relates the zeolite lattice energy using simple structural data readily available from experiments or modeling. The equation holds for a large range of zeolite energies, up to 3 eV per tetrahedron with respect to quartz, and has been validated internally via two simple machine learning automatic procedures for data fitting/reference partitions and externally using data from recently synthesized zeolites. The approach is certain in locating those recently synthesized zeolites in the energy range of those experimentally known zeolites used in the parametrization of the linearized equation. Hidden intrinsic structural data–energy correlations were found for data sets built from energy-relaxed structures along with energy values computed using the same energy functions employed in the structural relaxation. The asymmetry of the structural features is relevant for an accurate description of the energy.
... The tail of the Morse potential correctly describes the anharmonicity of bonding interactions and fairly approximates (although it is not fundamentally intended to) the attractive contribution of van der Waals interactions (for any r ij < r cutoff ), which justifies its choice for the description of molecular adsorption in MD simulations of this work and precedent ones in literature. [77][78][79] The Journal of Chemical Physics ARTICLE pubs.aip.org/aip/jcp ...
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The significance of interfacial thermal resistance in the thermal conductivity of nanofluids is not well understood, in part because of the absence of measurements of this quantity. Here, we study the interfacial thermal resistance for metal–oil nanofluids of interest as heat transfer fluids for concentrating solar power, using density functional theory and molecular dynamics simulations. Insights on the role of chemical interactions in determining the interfacial thermal resistance are revealed. The results presented here showcase a general picture in which the stronger the chemical interactions between species at the interface, the lower the associated interfacial thermal resistance. The implications toward nanofluid design are discussed. We show that, for this important family of metal–oil nanofluids, the interfacial thermal resistance values are low enough so that it is possible to afford a reduction in particle size, minimizing stability and rheological issues while still offering enhancement in the effective thermal conductivity with respect to the base fluid.
... Supercapacitors, also known as electric double-layer (EDL) capacitors, store ions in electric double layers near the electrode/electrolyte interface. Compared to planar electrodes, porous electrodes that accommodate dense packing of ions in pores are more often considered in supercapacitors, to enlarge the area of the interface per unit volume [1][2][3][4][5][6]. Supercapacitors have attracted considerable attention in recent years due to their excellent performance in rapid charging/discharging rates, long cycle life, stability and high power density [7][8][9][10][11][12]. ...
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Supercapacitors are promising electrochemical energy storage devices due to their prominent performance in rapid charging/discharging rates, long cycle life, stability, etc. Experimental measurement and theoretical prediction on charging timescale for supercapacitors often have large differences. This work develops a matched asymptotic expansion method to derive the charging dynamics of supercapacitors with porous electrodes, in which the supercapacitors are described by the stack-electrode model. Coupling leading-order solutions between every two stacks by continuity of ionic concentration and fluxes leads to an ODE system, which is a generalized equivalent circuit model for zeta potentials, with the potential-dependent nonlinear capacitance and resistance determined by physical parameters of electrolytes, e.g. specific counterion valences for asymmetric electrolytes. Linearized stability analysis on the ODE system after projection is developed to theoretically characterize the charging timescale. The derived asymptotic solutions are numerically verified. Further numerical investigations on the biexponential charging timescales demonstrate that the proposed generalized equivalent circuit model, as well as companion linearized stability analysis, can faithfully capture the charging dynamics of symmetric/asymmetric electrolytes in supercapacitors with porous electrodes.