Computational discovery of nanoporous materials for energy- and environment-related applications

ABSTRACT

Our society is currently facing critical energy and environment issues, due to the consistent increase in the usage of fossil fuels and anthropogenic activities. One of the viable solutions is to develop better materials to enable more energy-efficient processes for various applications, including gas separations, energy storage, desalination, etc. Nanoporous materials such as zeolites, metal–organic frameworks (MOFs), and nanoporous graphene have drawn considerable attention as promising candidates in these applications owing to many of their favourable properties. Moreover, the tunability of porous materials results in essentially infinitely large number of possible candidates. While such vast materials space provides great opportunities, it also imposes a significant challenge on the selection of promising candidates. To this end, computational methods, such as molecular simulations, can play an important role in facilitating the discovery and design of optimal materials. In this review, we introduce several computational studies conducted for large-scale materials screenings for gas separations and for the discovery of novel membranes for water filtrations. Furthermore, in light of the importance of molecular force fields for reliable computational predictions, we also discuss some recent developments in this field. Overall, this article discusses the recent advances of computational material discoveries and methodology developments.     

Polyphyly and species delimitation of Picea brachytyla (Pinaceae) based on population genetic data

Accurate species delimitation is fundamental to biodiversity conservation. The endangered spruce Picea brachytyla (Franch.) E. Pritz. was suggested to be polyphyletic based on a limited number of samples in previous studies. To evaluate polyphyly of P. brachytyla, we sampled 139 individuals from 16 populations across most of its distributional range, plus representatives of two related species, Picea likiangensis (Franch.) E. Pritz. and Picea wilsonii Mast. We sequenced 13 nuclear loci and three chloroplast and two mitochondrial loci for the following species delimitation. Phylogenetic analyses of nuclear loci grouped all individuals of P. brachytyla from Sichuan and Chongqing into one distinct lineage and those from Yunnan and Tibet (southern distribution) nested within the P. likiangensis species complex. Structure analyses confirmed this result. Networks of chloroplast DNA haplotypes similarly showed that P. brachytyla from the southern distribution nested within the P. likiangensis species complex, whereas haplotypes for the northern distribution comprised a separate and well-supported lineage. These results suggest that P. brachytyla from the southern distribution is a part of the P. likiangensis species complex and should be removed from P. brachytyla. Our study highlights the utility of population genetic evidence in delimitating endangered species and understanding the conservation status of such species.     

A Large-area dc Grid Anode Glow Discharge in Helium

Plasma Physics Reports - A grid anode glow discharge is a promising source of plasma for absorbing electromagnetic radiation. This paper presents an experimental study of a large-area dc grid anode...     

Transformative Network Modeling of Multi-omics Data Reveals Detailed Circuits,Key Regulators,and Potential Therapeutics for Alzheimer’s Disease

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