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Search Results (3)

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Keywords = stochastic potential surface search

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10 pages, 1788 KB  
Article
A Theoretical Study of the In Situ Structural Reconstruction of Pdn (n = 6, 19, 44) Clusters for Catalytic Hydrogen Evolution
by De Zhang and Guangfeng Wei
Symmetry 2022, 14(9), 1753; https://doi.org/10.3390/sym14091753 - 23 Aug 2022
Cited by 3 | Viewed by 2122
Abstract
How in situ structural reconstructions affect the hydrogen evolution reaction (HER) activity of small Pd clusters is a long-standing problem in the field of heterogeneous catalysis. Herein, we reveal the structural evolution of Pdn (n = 6, 19, 44) clusters under [...] Read more.
How in situ structural reconstructions affect the hydrogen evolution reaction (HER) activity of small Pd clusters is a long-standing problem in the field of heterogeneous catalysis. Herein, we reveal the structural evolution of Pdn (n = 6, 19, 44) clusters under the HER environment via stochastic global potential energy surface searching. We theoretically demonstrated that the HER activity of Pdn clusters first increases and then decreases under long-term working conditions. The intrinsic nature of these phenomenons includes interior H formations and structural reconstructions caused by the supersaturated adsorption of H atoms. This proves that carefully adjusting the hydrogenation degree of Pd clusters is a good strategy for improving the HER’s catalytic performance. Full article
(This article belongs to the Section Chemistry: Symmetry/Asymmetry)
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26 pages, 4152 KB  
Article
A Direct Approach for the Near-Optimal Design of Water Distribution Networks Based on Power Use
by Juan Saldarriaga, Diego Páez, Camilo Salcedo, Paula Cuero, Laura Lunita López, Natalia León and David Celeita
Water 2020, 12(4), 1037; https://doi.org/10.3390/w12041037 - 6 Apr 2020
Cited by 17 | Viewed by 4908
Abstract
In recent years, iterative computational techniques have been considered as the most effective methods to tackle the problem of Water Distribution System (WDS) minimum-cost design. Given their stochastic nature, these approaches involve a large number of hydraulic simulations in order to obtain suitable [...] Read more.
In recent years, iterative computational techniques have been considered as the most effective methods to tackle the problem of Water Distribution System (WDS) minimum-cost design. Given their stochastic nature, these approaches involve a large number of hydraulic simulations in order to obtain suitable results. Herein, a WDS design methodology based entirely on hydraulic principles is presented. This methodology, named Optimal Power Use Surface (OPUS), focuses on both reaching low-cost designs and diminishing the number of hydraulic executions (iterations), by establishing efficient ways in which energy is dissipated and flow is distributed throughout the system. The algorithm was tested in four well known benchmark networks, previously reported in the literature. OPUS proved that following hydraulic principles is a fair choice to design WDS, showing plenty of potential in other water distribution mathematical modeling applications and offering an alternative for the extensive search process undertaken by metaheuristics. Full article
(This article belongs to the Section Hydraulics and Hydrodynamics)
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16 pages, 2148 KB  
Article
Searching for Stable SinCn Clusters: Combination of Stochastic Potential Surface Search and Pseudopotential Plane-Wave Car-Parinello Simulated Annealing Simulations
by Xiaofeng F. Duan, Larry W. Burggraf and Lingyu Huang
Molecules 2013, 18(7), 8591-8606; https://doi.org/10.3390/molecules18078591 - 22 Jul 2013
Cited by 16 | Viewed by 6133
Abstract
To find low energy SinCn structures out of hundreds to thousands of isomers we have developed a general method to search for stable isomeric structures that combines Stochastic Potential Surface Search and Pseudopotential Plane-Wave Density Functional Theory Car-Parinello Molecular Dynamics [...] Read more.
To find low energy SinCn structures out of hundreds to thousands of isomers we have developed a general method to search for stable isomeric structures that combines Stochastic Potential Surface Search and Pseudopotential Plane-Wave Density Functional Theory Car-Parinello Molecular Dynamics simulated annealing (PSPW-CPMD-SA). We enhanced the Sunders stochastic search method to generate random cluster structures used as seed structures for PSPW-CPMD-SA simulations. This method ensures that each SA simulation samples a different potential surface region to find the regional minimum structure. By iterations of this automated, parallel process on a high performance computer we located hundreds to more than a thousand stable isomers for each SinCn cluster. Among these, five to 10 of the lowest energy isomers were further optimized using B3LYP/cc-pVTZ method. We applied this method to SinCn (n = 4–12) clusters and found the lowest energy structures, most not previously reported. By analyzing the bonding patterns of low energy structures of each SinCn cluster, we observed that carbon segregations tend to form condensed conjugated rings while Si connects to unsaturated bonds at the periphery of the carbon segregation as single atoms or clusters when n is small and when n is large a silicon network spans over the carbon segregation region. Full article
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