Unraveling the Reaction Mechanism of HCN Intervention on the NPAHs Formation in NH/Acenaphthylene Combustion using Theoretical Calculations.

The objective of this study is to elucidate the nitrogen chemistry mechanisms underlying the reaction between NH and polycyclic aromatic hydrocarbons (PAHs), resulting in the formation of nitrogen-containing polycyclic aromatic hydrocarbons (NPAHs). This study employs the acenaphthylene radical as a model system and combines G3(MP2,CC)//B3LYP/6-311+G(d,p) theory with transition state analysis to systematically map potential energy surfaces for HCN-CH addition reactions at various sites. The MESS program was carried out to determine rate constants across temperatures of 300-2500 K and pressures ranging from 0.

Experimental study on performance and emission characteristics of non-road methanol/diesel dual-fuel engine with after-treatment system at full loads.

The low-temperature combustion and homogeneous charge compression ignition achieved by the methanol/diesel dual-fuel premixed mode in an agricultural engine. This study explores the emission characteristics and post-treatment system performance in diesel only mode and dual-fuel mode. The results show that under the same operating conditions, the maximum brake specific fuel consumption (BSFC) in dual-fuel mode is 7% lower than that in diesel only mode.

Insight into the Kinetics of Isomerization and β-Scission Reactions Following H-Abstraction in 2-Pentanone Combustion.

2-Pentanone is a significant carbon-neutral fuel. To better understand 2-pentanone combustion, the CCSD(T)/CBS method was used to calculate the potential energy surfaces (PES) for H-abstraction, isomerization, and β-scission reactions of 2-pentanone. Rate constants for the above reactions were calculated by the MESS employing conventional transition state theory (CTST) at 300-2000 K.

The NEDD8-activating enzyme E1 UBA3 orchestrates the immunosuppressive microenvironment in lung adenocarcinoma via the NF-кB pathway.

Immunosuppressive cells play important roles in generating an immunosuppressive tumor microenvironment and facilitating tumor immune escape. However, the molecular mechanisms underlying their immunosuppressive effects remain unclear. UBA3, the sole catalytic subunit of the neural precursor cell expressed developmentally down-regulated protein 8 (NEDD8)-activating enzyme E1, is highly expressed in various human malignancies, along with an activated neddylation pathway.

Evolution hydrothermal aging mechanism for Ag/CeO catalysts in regeneration of catalytic diesel particulate filter with DFT calculation.

In order to avoid the high cost of existing precious metal catalyst like Pt, Ag/CeO was the most promising catalysts for mobile source soot emission control technologies, but there was a clear trade-off between hydrothermal aging resistance and catalytic oxidation performance hindered the application of this catalyst. In order to reveal the hydrothermal aging mechanism of Ag/CeO catalysts, the TGA (thermogravimetric analysis) experiments were investigated to reveal the mechanism of Ag modification on catalytic activity of CeO catalyst between fresh and hydrothermal aging and were also characterized with the related characterization experiments to in-depth research the lattice morphology and valence changes. The degradation mechanism of Ag/CeO catalysts in vapor with high-temperature was also explained and demonstrated based on density functional and molecular thermodynamics theories.

Catalytic combustion of methyl butanoate over HZSM-5 zeolites.

Catalytic combustion technology is an exciting prospect for the removal of pollutants, especially in the field of transportation. Applying zeolites in fuel combustion has gained increasing importance in heterogeneous catalysis arising from their properties such as economical practicability and high activity. However, compared with the extensively investigated homogeneous combustion, few studies have been reported to explore the catalytic combustion of large-molecule fuels, especially for the catalytic combustion of biodiesel surrogate fuels.

Dynamic Surface Reconstruction of Single-Atom Bimetallic Alloy under Electrochemical Conditions.

The atomic-level understanding of the dynamic evolution of the surface structure of bimetallic nanoparticles under industrially relevant conditions provides a key guide for improving their catalytic performance. Here, we exploit X-ray absorption fine structure spectroscopy to determine the dynamic surface reconstruction of Cu/Au bimetallic alloy where single-atom Cu was embedded on the Au nanoparticle, under electrocatalytic conditions. We identify the migration of isolated Cu atoms from the vertex position of the Au nanoparticle to the stable (100) plane of the Au first atom layer, when the reduction potential is applied.

Au@Pt Nanotubes within CoZn-Based Metal-Organic Framework for Highly Efficient Semi-hydrogenation of Acetylene.

Designing nanocatalysts with synergetic functional component is a desirable strategy to achieve both high activity and selectivity for industrially important hydrogenation reaction. Herein, we fabricated a core-shell hollow Au@Pt NTs@ZIFs (ZIF, zeolitic imidazolate framework; NT, nanotube) nanocomposite as highly efficient catalysts for semi-hydrogenation of acetylene. Hollow Au@Pt NTs were synthesized by epitaxial growth of Pt shell on Au nanorods followed with oxidative etching of Au@Pt nanorod.

Interfacial engineering of cobalt sulfide/graphene hybrids for highly efficient ammonia electrosynthesis.

Electrocatalytic N reduction reaction (NRR) into ammonia (NH), especially if driven by renewable energy, represents a potentially clean and sustainable strategy for replacing traditional Haber-Bosch process and dealing with climate change effect. However, electrocatalytic NRR process under ambient conditions often suffers from low Faradaic efficiency and high overpotential. Developing newly regulative methods for highly efficient NRR electrocatalysts is of great significance for NH synthesis.

An all-atom molecular dynamics study of the anti-interferon signaling of Ebola virus: interaction mechanisms of EBOV VP24 binding to Karyopherin alpha5.

Ebola virus (EBOV) is highly lethal due to virally encoded immune antagonists, and the combination of EBOV VP24 with karyopherin alpha (KPNA) will trigger anti-interferon (IFN) signaling. The crystal structure of VP24-KPNA5 has been proposed in recent studies, but the precise binding mechanisms are still unclear. In order to explore the VP24-KPNA5 protein binding micro-mechanisms, Molecular Dynamic (MD) simulations and Molecular Mechanics Generalized Born Surface Area (MM-GB/SA) energy calculation are performed.

A simulation investigation on interaction mechanism between Ebola nucleoprotein and VP35 peptide.

Ebola viruses (EBOV) will induce acute hemorrhagic fever, which is fatal to humans and nonhuman primates. The combination of EBOV VP35 peptide with nucleoprotein N-terminal (NPNTD) is proposed based on static crystal structures in recent studies, but VP35 binding mechanism and conformational dynamics are still unclear. This investigation, using Molecular Dynamic (MD) simulation and Molecular Mechanics Generalized Born Surface Area (MM-GB/SA) energy calculation, more convincingly proves the greater roles of the protein binding mechanisms than do hints from the static crystal structure observations.