Schwarzites are one of the most well-known forms of nanoporous carbon. High porosity and large surface area of these materials make them promising candidates for molecular hydrogen storage. Quantum-chemical modeling showed that hydrogen weight fraction inside D-schwarzite structure depends on the number of atoms per unit cell that determines its size and morphology. D480 schwarzite has demonstrated the largest value of hydrogen sorption capacity amongst the structures considered in this work. It reaches 7.65% at the technologically acceptable values of temperature and pressure (300 K and 10 МPа). Though being lower than that required by DOE (9%), this amount can be increased by using schwarzites with larger unit cell corresponding to the larger surface area.
We propose a complex learning algorithm for sigmoid Artificial Neural Networks (ANN). We introduce the concept of the working area of a neuron for sigmoid ANNs in the form of a band in the attribute space, its width and location associated with the center line of the band to a fixed point. We define of the centers and widths of the working areas of neurons by analogy to the radial ANNs. On this basis, an algorithm for selecting the initial approximation of network parameters, ensuring uniform coverage of the data area with neuron working areas was developed. Network learning is carried out using a non-smooth regularizer designed to smooth and remove non-informative neurons. The results of the computational experiment illustrate the efficiency of the proposed integrated approach.
The continuous p-median problem (CPMP) is one of the most popular and widely used models in location theory that minimizes the sum of distances from known demand points to the sought points called centers or medians. This NP-hard location problem is also useful for clustering (automatic grouping). In this case, sought points are considered as cluster centers. Unlike similar k-means model, p-median clustering is less sensitive to noisy data and appearance of the outliers (separately located demand points that do not belong to any cluster). Local search algorithms including Variable Neighborhood Search as well as evolutionary algorithms demonstrate rather precise results. Various algorithms based on the use of greedy agglomerative procedures are capable of obtaining very accurate results that are difficult to improve on with other methods. The computational complexity of such procedures limits their use for large problems, although computations on massively parallel systems significantly expand their capabilities. In addition, the efficiency of agglomerative procedures is highly dependent on the setting of their parameters. For the majority of practically important p-median problems, one can choose a very efficient algorithm based on the agglomerative procedures. However, the parameters of such algorithms, which ensure their high efficiency, are difficult to predict. We introduce the concept of the AGGLr neighborhood based on the application of the agglomerative procedure, and investigate the search efficiency in such a neighborhood depending on its parameter r. Using the similarities between local search algorithms and (1 + 1)-evolutionary algorithms, as well as the ability of the latter to adapt their search parameters, we propose a new algorithm based on a greedy agglomerative procedure with the automatically tuned parameter r. Our new algorithm does not require preliminary tuning of the parameter r of the agglomerative procedure, adjusting this parameter online, thus representing a more versatile computational tool. The advantages of the new algorithm are shown experimentally on problems with a data volume of up to 2,000,000 demand points.
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