Dataset Information

Accelerate the Electrolyte Perturbed-Chain Statistical Associating Fluid Theory-Density Functional Theory Calculation With the Chebyshev Pseudo-Spectral Collocation Method. Part II. Spherical Geometry and Anderson Mixing.

ABSTRACT: To improve the efficiency of electrolyte perturbed-chain statistical associating fluid theory-density functional theory (ePC-SAFT-DFT) calculation of the confined system, in this work, first, the Chebyshev pseudo-spectral collocation method was extended to the spherical pores. Second, it was combined with the Anderson mixing algorithm to accelerate the iterative process. The results show that the Anderson mixing algorithm can reduce the computation time significantly. Finally, based on the accelerated ePC-SAFT-DFT program, a systematic study of the effects of the temperature, pressure, pore size, and pore shape on the CO₂ solubilities in the ionic liquids (ILs) confined inside the silica nanopores was conducted. Based on the simulation results, to obtain high CO₂ solubilities in the ILs confined in silica, a better option is to use the silica material with a narrow spherical pore, and the IL-anion should be selected specifically considering that it has a more significant impact on the absorption enhancement effect.

SUBMITTER: Sun Y

PROVIDER: S-EPMC8818718 | biostudies-literature | 2021

REPOSITORIES: biostudies-literature

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Publications

Accelerate the Electrolyte Perturbed-Chain Statistical Associating Fluid Theory-Density Functional Theory Calculation With the Chebyshev Pseudo-Spectral Collocation Method. Part II. Spherical Geometry and Anderson Mixing.

Sun Yunhao Y Dai Zhengxing Z Shen Gulou G Lu Xiaohua X Ling Xiang X Ji Xiaoyan X

Frontiers in chemistry 20220124

To improve the efficiency of electrolyte perturbed-chain statistical associating fluid theory-density functional theory (ePC-SAFT-DFT) calculation of the confined system, in this work, first, the Chebyshev pseudo-spectral collocation method was extended to the spherical pores. Second, it was combined with the Anderson mixing algorithm to accelerate the iterative process. The results show that the Anderson mixing algorithm can reduce the computation time significantly. Finally, based on the accel ...[more]

PMID: 35141203

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Project description:Mixing plant litters of multiple species can alter litter decomposition, a key driver of carbon and nutrient cycling in terrestrial ecosystems. Changes in microbial decomposer communities is proposed as one of the mechanisms explaining this litter-mixture effect, but the underlying mechanism is unclear. In a microcosm litterbag experiment, we found that, at the early stage of decomposition, litter mixing promoted tomato root litter decomposition, thus generating a synergistic nonadditive litter-mixture effect. The transplanting decomposer community experiment showed that changes in microbial decomposer communities contributed to the nonadditive litter-mixture effect on tomato root litter decomposition. Moreover, litter mixing altered the abundance and diversity of bacterial and fungal communities on tomato root litter. Litter mixing also stimulated several putative keystone operational taxonomic units (OTUs) in the microbial correlation network, such as Fusarium sp. fOTU761 and Microbacterium sp. bOTU6632. Then, we isolated and cultured representative isolates of these two taxa, named Fusarium sp. F13 and Microbacterium sp. B26. Subsequent in vitro tests found that F13, but not B26, had strong decomposing ability; moreover, these two isolates developed synergistic interaction, thus promoted litter decomposition in coculture. Addition of F13 or B26 both promoted the decomposing activity of the resident decomposer community on tomato root litter, confirming their importance for litter decomposition. Overall, litter mixing promoted tomato root litter decomposition through altering microbial decomposers, especially through stimulating certain putative keystone taxa. IMPORTANCE Microbial decomposer community plays a key role in litter decomposition, which is an important regulator of soil carbon and nutrient cycling. Though changes in decomposer communities has been proposed as one of the potential underlying mechanisms driving the litter-mixture effects, direct evidence is still lacking. Here, we demonstrated that litter mixing stimulated litter decomposition through altering microbial decomposers at the early stage of decomposition. Moreover, certain putative keystone taxa stimulated by litter mixing contributed to the nonadditive litter-mixture effect. In vitro culturing validated the role of these taxa in litter decomposition. This study also highlights the possibility of regulating litter decomposition through manipulating certain microbial taxa.

Dataset Information

Accelerate the Electrolyte Perturbed-Chain Statistical Associating Fluid Theory-Density Functional Theory Calculation With the Chebyshev Pseudo-Spectral Collocation Method. Part II. Spherical Geometry and Anderson Mixing.

Publications

Accelerate the Electrolyte Perturbed-Chain Statistical Associating Fluid Theory-Density Functional Theory Calculation With the Chebyshev Pseudo-Spectral Collocation Method. Part II. Spherical Geometry and Anderson Mixing.

Similar Datasets

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