RaQuN: a generic and scalable n-way model matching algorithm

Software and Systems Modeling - Model matching algorithms are used to identify common elements in input models, which is a fundamental precondition for many software engineering tasks, such as...     

Molecular Assessment of Metabolome Alterations in Lotus japonicus Roots Induced by Arbuscular Mycorrhiza

An arbuscular mycorrhiza symbiosis, which is established by 80% of all vascular plants and Glomeromycota fungi, can boost the growth, stress tolerance, and yield of agricultural crop plants by increasing the mineral supply of the host plant [1]. Mineral nutrients absorbed by the fungus are exchanged for photoassimilates from the plant via highly branched fungal structures called arbuscules which are formed within root cortex cells [2]. The process of arbuscule formation and degradation is highly dynamic and accompanied by considerable cell reprogramming [3], but there is only limited knowledge on the influence of arbuscular mycorrhiza on the host metabolome. We investigated alterations of the host plant's root metabolome induced by arbuscular mycorrhizal symbiosis using the model legume Lotus japonicus. Methanol extracts of mycorrhizal (myc) and non-mycorrhizal roots (mock) were analyzed employing ultra-highperformance liquid chromatography–electrospray ionization–time-of-flight–ion mobility–mass spectrometry (UPLC–ESI–ToF–IM–MS) in an untargeted metabolomics approach. Up-regulated marker metabolites were identified via principal components analysis (PCA) and orthogonal partial least squares–discriminant analysis (OPLS–DA) depicted as S-plots, and their structures elucidated by co-chromatography with authentic standards or by isolation from L. japonicus roots using preparative HPLC and one- and two-dimensional nuclear magnetic resonance spectroscopy (NMR) experiments. We isolated three previously unknown mycorrhizal marker polyphenols from L. japonicus roots, one being a coumaronochromone, one pterocarp-6a-ene, and one aryl benzofuran carboxaldehyde. Additionally, we identified three more coumaronochromones, three flavonoids, three isoflavonoids, and one coumestan in mycorrhized L. japonicus.     

Reduction Kinetics of Cold-Bonded Briquette Prepared from Return Fines of Sinter with Carbon Monoxide and Coke

The reduction kinetics of cold-bonded briquette prepared from return fines of sinter is studied. The results reveal that cold-bonded briquettes with coke (CBBC) have a higher reduction velocity index (RVI) value than cold-bonded briquettes without coke (CBB). Interfacial chemical reaction controls the early stages of the CBB reduction process at 900 and 950 °C, followed by both interfacial chemical reaction and internal diffusion. At 1000, 1050, and 1100 °C, the early and final stages of the CBB reduction process are controlled by interfacial chemical reaction and internal diffusion, respectively, while both interfacial chemical reaction and internal diffusion control middle stage. The apparent activation energies of the different stages are 46.20, 56.74, 38.24, and 40.74 kJ mol⁻¹, respectively. The gasification of carbon reaction controls the reduction process of CBBC, and the apparent activation energy is 32.42 kJ mol⁻¹. According to the Friedman method, the apparent activation energy of CBB and CBBC is reasonable. Coke promotes the phase transformation in CBBC. Scanning electron microscopy results show that the CBBC sample is more fully reduced than the CBB sample and that it has smoother corners and edges of the iron-bearing phase or the metallic iron phase than the CBB sample.     

A Multiple Interactive Continua Model (MINC) to Simulate Reactive Mass Transport in a Post-Mining Coal Zone: A Case Study of the Ibbenbüren Westfield

We tested the suitability of the multiple interactive continua approach (MINC) to simulate reactive mass transport in a disturbed post-mining coal zone. To the authors’ knowledge, this approach has not been employed in such mining settings despite its relative success in other environmental fields. To this end, TOUGHREACT software was used to set up a MINC model of the unsaturated overburden of the Ibbenbüren Westfield. With it, we examined and evaluated water–rock interactions in both the fractured and porous continua as the main driver of elevated hydrogen, iron, sulfate, and chloride concentrations in the coal mine groundwater. Long and seasonal geochemical signatures were obtained by formulating and applying a five-stage modelling process that depicts the mining history of the area. The simulation results agree well with the concentrations and discharge trends measured in the mine drainage. Oxygen and meteoric water flow through the fractured continuum, leading to a high and steady release of hydrogen, iron, and sulfate ions derived from pyrite oxidation in the matrix continua closest to the fractures. Likewise, high chloride concentrations resulted from the mixing and gradual release of relatively immobile solutes in the matrix as they interacted with percolating water in the fracture. In both cases, the use of a multiple continua approach was essential to resolve sharp gradients for advection and faster kinetic reactions, while reducing the model’s dependence on block size for diffusive transport at the fracture–matrix interface. The model further allows for the calculation and analysis of solute exchange and transport in the unsaturated overburden resulting from rebound and imbibition processes, something pioneering when compared to other models in the field.

     

Precise Pore Engineering of fcu-Type Y-MOFs for One-Step C2H4 Purification from Ternary C2H6/C2H4/C2H2 Mixtures

The purification of C₂H₄ from C₂H₆/C₂H₄/C₂H₂ mixtures is of great significance in the chemical industry for C₂H₄ production but remains a daunting task. Guided by powerful reticular chemistry principles, herein a systematic study is carried out to engineer pore dimensions and pore functionality of fcu-type Y-based metal–organic frameworks (Y-MOFs) through the construction of a series of eight new structures using linear dicarboxylate linkers with different length and functional groups. This study illustrates how delicate changes in pore size and pore surface chemistry can effectively influence the adsorption preference of C₂H₆, C₂H₄, and C₂H₂ by the MOFs. Importantly, clear relations between pore size/pore surface polarity and C₂ adsorption selectivities of this series of MOFs are established. In particular, HIAM-326 built on a linker decorated with trifluoromethoxy group shows notably preferential adsorption of C₂H₆ and C₂H₂ over C₂H₄, with balanced C₂H₂/C₂H₄ and C₂H₆/C₂H₄ selectivities. This endows the compound with the capability of one-step purification of C₂H₄ from C₂H₆/C₂H₄/C₂H₂ ternary mixtures, which is validated by breakthrough measurements where high purity C₂H₄ (99.9%+) can be obtained directly from the separation column. Its adsorption thermodynamics and underlying selective adsorption mechanisms are further revealed by ab initio calculations.     

An Atomistic View of Platinum Cluster Growth on Pristine and Defective Graphene Supports (Small 10/2023)

Density functional theory (DFT) is used to systematically investigate the electronic structure of platinum clusters grown on different graphene substrates. Platinum clusters with 1 to 10 atoms and graphene vacancy defect supports with 0 to 5 missing C atoms are investigated. Calculations show that Pt clusters bind more strongly as the vacancy size increases. For a given defect size, increasing the cluster size leads to more endothermic energy of formation, suggesting a templating effect that limits cluster growth. The opposite trend is observed for defect-free graphene where the formation energy becomes more exothermic with increasing cluster size. Calculations show that oxidation of the defect weakens binding of the Pt cluster, hence it is suggested that oxygen-free graphene supports are critical for successful attachment of Pt to carbon-based substrates. However, once the combined material is formed, oxygen adsorption is more favorable on the cluster than on the support, indicating resistance to oxidative support degradation. Finally, while highly-symmetric defects are found to encourage formation of symmetric Pt clusters, calculations also reveal that cluster stability in this size range mostly depends on the number of and ratio between Pt C, Pt Pt, and Pt O bonds; the actual cluster geometry seems secondary.