Prothrombinase complex, composed of coagulation factors Xa (FXa) and Va (FVa) is a major enzyme of the blood coagulation network that produces thrombin via activation of its inactive precursor prothrombin (FII) on the surface of phospholipid membranes. However, pathways and mechanisms of prothrombinase formation and substrate delivery are still discussed. Here we designed a novel mathematical model that considered different potential pathways of FXa or FII binding (from the membrane or from solution) and analyzed the kinetics of thrombin formation in the presence of a wide range of reactants concentrations. We observed the inhibitory effect of large FVa concentrations and this effect was phospholipid concentration-dependent. We predicted that efficient FII activation occurred via formation of the ternary complex, in which FVa, FXa and FII were in the membrane-bound state. Prothrombin delivery was mostly membrane-dependent, but delivery from solution was predominant under conditions of phospholipid deficiency or FXa/FVa excess. Likewise, FXa delivery from solution was predominant in the case of FVa excess, but high FII did not switch the FXa delivery to the solution-dependent one. Additionally, the FXa delivery pathway did not depend on the phospholipid concentration, being the membrane-dependent one even in case of the phospholipid deficiency. These results suggest a flexible mechanism of prothrombinase functioning which utilizes different complex formation and even inhibitory mechanisms depending on conditions.

Aqueous zinc ion batteries (AZIBs) offer great potential for large-scale energy storage because of their high safety, low cost and acceptable energy density. However, the cycle life of AZIBs is inevitably affected by parasitic reactions and dendritic growth caused by multiple factors such as electrode, electrolyte and separator, which pose significant obstacles to the practical application of AZIBs. To address these challenges, conducting polymer (CP) based materials have gained widespread attention in the realm of rechargeable batteries due to the adjustable band gap, controllable morphology, and excellent flexibility of CPs. In particular, CPs exhibit remarkable conductivity, low dimensionality, and doping characteristics, making them highly promising for integration into the AZIB system. In this review, the problems associated with the cathode, anode, electrolyte, and separator of AZIBs are discussed, and the application of CPs for their modification is summarized. The review provides a comprehensive analysis of the action mechanisms involved in the CP modification process and offers valuable insights for the design and development of CPs that can be effectively utilized in AZIBs. Additionally, the review presents a promising outlook of this research field, aiming to further advance the application of low-cost and high-performance CPs and their composites in AZIBs.

In this work, we propose a multi-level protocol for routine theoretical studies of chemical reaction mechanisms. The initial reaction paths of our investigated systems are sampled using the Nudged Elastic Band (NEB) method driven by a cheap electronic structure method. Forces recalculated at the more accurate electronic structure theory for a set of points on the path are fitted with a machine learning technique (in our case symmetric gradient domain machine learning or sGDML) to produce a semi-local reactive potential energy surface (PES), embracing reactants, products and transition state (TS) regions. This approach has been successfully applied to a unimolecular (Bergman cyclization of enediyne) and a bimolecular (SN2 substitution) reaction. In particular, we demonstrate that with only 50 to 150 energy-force evaluations with the accurate reference methods (here complete-active-space self-consistent field, CASSCF, and coupled-cluster singles and doubles, CCSD) it is possible to construct a semi-local PES giving qualitative agreement for stationary-point geometries, intrinsic reaction coordinates and barriers. Furthermore, we find a qualitative agreement in vibrational frequencies and reaction rate coefficients. The key aspect of the method\'s performance is its multi-level nature, which not only saves computational effort but also allows extracting meaningful information along the reaction path, characterized by zero gradients in all but one direction. Agnostic to the nature of the TS and computationally economic, the protocol can be readily automated and routinely used for mechanistic reaction studies.

Developing robust metal-based monolithic catalysts with efficient oxygen activation capacity is crucial for thermal catalytic treatment of volatile organic compound (VOC) pollution. Two-dimensional (2D) metal oxides are alternative thermal catalysts, but their traditional loading strategies on carriers still face challenges in practical applications. Herein, we propose a novel in situ molten salt-loading strategy that synchronously enables the construction of 2D Co3O4 and its growth on Fe foam for the first time to yield a unique monolithic catalyst named Co3O4/Fe-S. Compared to the Co3O4 nanocube-loaded Fe foam, Co3O4/Fe-S exhibits a significantly improved catalytic performance with a temperature reduction of 44 °C at 90% toluene conversion. Aberration-corrected scanning transmission electron microscopy and theoretical calculation suggest that Co3O4/Fe-S possesses abundant 2D Co3O4/Fe3O4 composite interfaces, which promote the construction of active sites (oxygen vacancy and Co3+) to boost oxygen activation and toluene chemisorption, thereby accelerating the transformation of reaction intermediates through Langmuir-Hinshelwood (L-H) and Mars-van Krevelen (MvK) mechanisms. Moreover, the growth mechanism reveals that 2D Co3O4/Fe3O4 composite interfaces are generated in situ in molten salt, inducing the growth of 2D Co3O4 onto the surface lattice of 2D Fe3O4. This study provides new insights into enhancing oxygen activation and opens an unprecedented avenue in preparing efficient monolithic catalysts for VOC oxidation.

Fabrication of batch-wise efficient, user- and environmentally-friendly, and well-defined yield methods for the synthesis of graphite oxide, the main precursor to graphene oxide and its reduced derivative, is an essential and robust research field, yet is sparingly investigated or innovated in recent years. This Concept review showcases recent advances in the fabrication of electrochemical set ups that meet aforementioned design parameters, wherein working electrode construction is seen to play a key role in shaping the yield characteristics and aiding the mechanistic understanding of efficiency of adopted methods. Particularly, these advances pave the way for new and various tunable design parameters by fabricating different methods of encapsulating graphite powder instead of using conventional bare monolith forms of graphite as working electrode. Encapsulation geometry, pressure, and matrix material, as well as powder size are examples of such tunable design parameters, absent in the monolith methods. The encapsulation validates authenticity of real-time monitoring of electrochemical intercalation, exfoliation, and oxidation of graphite powder, thereby offering excellent and well-defined control on yield.

The chemistry of sulfur cycle contributes significantly to the atmospheric nucleation process, which is the first step of new particle formation (NPF). In the present study, cycloaddition reaction mechanism of sulfur trioxide (SO3) to hydrogen sulfide (H2S) which is a typical air pollutant and toxic gas detrimental to the environment were comprehensively investigate through theoretical calculations and Atmospheric Cluster Dynamic Code simulations. Gas-phase stability and nucleation potential of the product thiosulfuric acid (H2S2O3, TSA) were further analyzed to evaluate its atmospheric impact. Without any catalysts, the H2S + SO3 reaction is infeasible with a barrier of 24.2 kcal/mol. Atmospheric nucleation precursors formic acid (FA), sulfuric acid (SA), and water (H2O) could effectively lower the reaction barriers as catalysts, even to a barrierless reaction with the efficiency of cis-SA > trans-FA > trans-SA > H2O. Subsequently, the gas-phase stability of TSA was investigated. A hydrolysis reaction barrier of up to 61.4 kcal/mol alone with an endothermic isomerization reaction barrier of 5.1 kcal/mol under the catalytic effect of SA demonstrates the sufficient stability of TSA. Furthermore, topological and kinetic analysis were conducted to determine the nucleation potential of TSA. Atmospheric clusters formed by TSA and atmospheric nucleation precursors (SA, ammonia NH3, and dimethylamine DMA) were thermodynamically stable. Moreover, the gradually decreasing evaporation coefficients for TSA-base clusters, particularly for TSA-DMA, suggests that TSA may participate in NPF where the concentration of base molecules are relatively higher. The present new reaction mechanism may contributes to a better understanding of atmospheric sulfur cycle and NPF.

Electrochemical reactions are very complex and involve a variety of physicochemical processes. Accurate and systematic monitoring of intermediate process changes during the reaction is essential for understanding the mechanism of electrochemical reactions and is the basis for rational design of new electrochemical reactions. On-line electrochemical analysis based on mass spectrometry (MS) has become an important tool for studying electrochemical reactions. This technique is based on different ionization and sampling means and realizes on-line analysis of electrochemical reactions by establishing electrochemistry-MS (EC-MS) coupling devices. In particular, it provides key evidence for elucidating the reaction mechanism by capturing and identifying the reactive reaction intermediates. This review will categorize various EC-MS devices and the organic electrochemical reaction systems they study, highlighting the latest research progress in recent years. It will also analyze the properties of various devices and look forward to the future development of EC-MS.

The methanolic extract of Amorphophallus paeoniifolius was peracetylated to obtain an unusual peracetylated γ-lactone backbone. Structure elucidation revealed that this compound is an outcome of the chemical transformation of heptonic acid γ-lactone.

VOCs can be used instead of ammonia as a reducing agent to remove NO, achieving the effect of removing VOCs and NO simultaneously. Due to the high energy consumption and low photocatalytic efficiency required for conventional thermocatalytic purification, photothermal coupled catalytic purification can integrate the advantages of photocatalysis and thermocatalysis in order to achieve the effect of pollutants being treated efficiently with a low energy consumption. In this study, samples loaded with Co and Mn catalysts were prepared using the hydrothermal method on Fe-MOF with various morphologies. The catalytic performance of each catalyst was analyzed by studying the effects of their physicochemical properties through various characterizations, including XRD, SEM, BET, XPS, H2-TPR, TEM and O2-TPD. The characterization results demonstrated that the specific surface area, pore volume, high valence Co and Mn atoms, surface adsorbed oxygen and the abundance of oxygen lattice defects in the catalysts were the most critical factors affecting the performance of the catalysts. Based on the results of the performance tests, the catalysts prepared with an octahedral-shaped Fe-MOF loaded with Co and Mn showed a better performance than those loaded with Co and Mn on a rod-shaped Fe-MOF. The conversions of acetone and NO reached 50% and 64%, respectively, at 240 °C. The results showed that the catalysts were capable of removing acetone and NO at the same time. Compared with the pure Fe-MOF without Co and Mn, the loaded catalysts showed a significantly higher ability to remove acetone and NO simultaneously under the combination of various factors. The key reaction steps for the catalytic conversion of acetone and NO on the catalyst surface were investigated according to the Mars-van Krevelen (MvK) mechanism, and a possible mechanism was proposed. This study presents a new idea for the simultaneous removal of acetone and NOx by photothermal coupling.

Biofiltration is a method of pollution management that utilizes a bioreactor containing live material to absorb and destroy pollutants biologically. In this paper, we investigate mathematical models of biofiltration for mixing volatile organic compounds (VOCs) for instance hydrophilic (methanol) and hydrophobic ( α -pinene). The system of nonlinear diffusion equations describes the Michaelis-Menten kinetics of the enzymic chemical reaction. These models represent the chemical oxidation in the gas phase and mass transmission within the air-biofilm junction. Furthermore, for the numerical study of the saturation of α -pinene and methanol in the biofilm and gas state, we have developed an efficient supervised machine learning algorithm based on the architecture of Elman neural networks (ENN). Moreover, the Levenberg-Marquardt (LM) optimization paradigm is used to find the parameters/ neurons involved in the ENN architecture. The approximation to a solutions found by the ENN-LM technique for methanol saturation and α -pinene under variations in different physical parameters are allegorized with the numerical results computed by state-of-the-art techniques. The graphical and statistical illustration of indications of performance relative to the terms of absolute errors, mean absolute deviations, computational complexity, and mean square error validates that our results perfectly describe the real-life situation and can further be used for problems arising in chemical engineering.