Reaction Rate Rules of Intramolecular H-Migration Reaction Class for ROROO·Radicals in Ether Combustion.

The intramolecular H-migration reaction of ROROO· radicals constitute a key class of reactions in the low-temperature combustion mechanism of ethers. Despite this, there is a dearth of direct computations regarding the potential energy surface and rate constants specific to ethers, especially when considering large molecular systems and intricate branched-chain structures. Furthermore, combustion kinetic models for large molecular ethers generally utilize rate constants derived from those of structurally similar alcohols or alkane fuels.

Theoretical kinetic studies on intramolecular H-migration reactions of peroxy radicals of diethoxymethane.

Diethoxymethane (DEM), a promising carbon-neutral fuel, has high reactivity at low temperatures. The intramolecular hydrogen migration reaction of the DEM peroxy radicals can be viewed as a critical step in the low temperature oxidation mechanism of DEM. In this work, multistructural transition state theory (MS-TST) was utilized to calculate the high-pressure limit rate constants of 1,5, 1,6 and 1,7 H-migration reactions for DEM peroxy radicals.

Kinetic Computation of Cyclization Reactions of Large Keto-Hydroperoxide Radicals in Low Temperature Combustion.

The cyclization reactions of keto-hydroperoxide (KHP) radicals leading to the formation of keto cyclic ethers and OH radicals play an important role in low temperature combustion for hydrocarbon fuels or oxygenated hydrocarbon fuels. However, due to the lack of kinetic data of cyclization reactions of KHP radicals, researchers often derive high-pressure-limit rate constants of cyclization reactions of KHP radicals from analogous cyclization reactions of hydroperoxyl alkyl radicals during construction of the combustion mechanism. This study aims to systematically investigate the kinetics of cyclization reactions of KHP radicals involving short-to-large-sized radicals.

A Fast Algorithm for Estimating Two-Dimensional Sample Entropy Based on an Upper Confidence Bound and Monte Carlo Sampling.

The two-dimensional sample entropy marks a significant advance in evaluating the regularity and predictability of images in the information domain. Unlike the direct computation of sample entropy, which incurs a time complexity of O(N2) for the series with length, the Monte Carlo-based algorithm for computing one-dimensional sample entropy (MCSampEn) markedly reduces computational costs by minimizing the dependence on . This paper extends MCSampEn to two dimensions, referred to as MCSampEn2D.

Accurate Kinetics of Cyclization Reactions of the Large-Size Hydroperoxy Methyl-Ester Radicals Investigated by the Isodesmic Reaction Correction Method.

The cyclization reactions of hydroperoxymethylester radicals are pivotal in low-temperature methyl-ester combustion but limited experimental and theoretical kinetic data pose challenges. Prior research has drawn upon analogous hydroperoxy alkyl radical cyclization reactions to approximate rate constants and might inaccurately represent ester group-specific behavior. This study systematically investigates these kinetics, accounting for ester group effects and computational complexities in large molecular systems.

Investigating the kinetics of the intramolecular H-migration reaction class of methyl-ester peroxy radicals in low-temperature oxidation mechanisms of biodiesel.

Biodiesel is a promising, sustainable, and carbon-neutral fuel. However, studying its combustion mechanisms comprehensively, both theoretically and experimentally, presents challenges due to the complexity and size of its molecules. One significant obstacle in determining low-temperature oxidation mechanisms for biodiesel is the lack of kinetic parameters for the reaction class of intramolecular H-migration reactions of alkyl-ester peroxy radicals, labeled as R(CO)OR'-OO˙ (where the 'dot' represents the radical).

Inhibiting Mg Diffusion and Evaporation by Forming Mg-Rich Reservoir at Grain Boundaries Improves the Thermal Stability of N-Type Mg Sb Thermoelectrics.

N-type Mg Sb -based thermoelectric materials show great promise in power generation due to their mechanical robustness, low cost of Mg, and high figure of merit (ZT) over a wide range of temperatures. However, their poor thermal stability hinders their practical applications. Here, MgB is introduced to improve the thermal stability of n-type Mg Sb .

ImmCellFie: A user-friendly web-based platform to infer metabolic function from omics data.

Understanding cellular metabolism is important across biotechnology and biomedical research and has critical implications in a broad range of normal and pathological conditions. Here, we introduce the user-friendly web-based platform ImmCellFie, which allows the comprehensive analysis of metabolic functions inferred from transcriptomic or proteomic data. We explain how to set up a run using publicly available omics data and how to visualize the results.

Tailorable Lignocellulose-Based Aerogel to Achieve the Balance between Evaporation Enthalpy and Water Transport Rate for Efficient Solar Evaporation.

Solar-driven interfacial evaporation technology has become an effective approach to alleviate freshwater shortage. To improve its evaporation efficiency, the pore-size dependence of the water transport rate and evaporation enthalpy in the evaporator should be further investigated. Based on the transportation of water and nutrients in natural wood, we facilely designed a lignocellulose aerogel-based evaporator using carboxymethyl nanocellulose (CMNC) cross-linking, bidirectional freezing, acetylation, and MXene-coating.

Constructing Co@TiO Nanoarray Heterostructure with Schottky Contact for Selective Electrocatalytic Nitrate Reduction to Ammonia.

Electrochemical nitrate (NO ) reduction reaction (NO RR) is a potential sustainable route for large-scale ambient ammonia (NH ) synthesis and regulating the nitrogen cycle. However, as this reaction involves multi-electron transfer steps, it urgently needs efficient electrocatalysts on promoting NH  selectivity. Herein, a rational design of Co nanoparticles anchored on TiO  nanobelt array on titanium plate (Co@TiO /TP) is presented as a high-efficiency electrocatalyst for NO RR.

High-efficiency electroreduction of nitrite to ammonia on a Cu@TiO nanobelt array.

Electrochemical nitrite (NO) reduction is a potential and sustainable route to produce high-value ammonia (NH), but it requires highly active electrocatalysts. Herein, Cu nanoparticles anchored on a TiO nanobelt array on a titanium plate (Cu@TiO/TP) are reported as a high-efficiency electrocatalyst for NO-to-NH conversion. The designed Cu@TiO/TP catalyst exhibits outstanding catalytic performance toward the NORR, with a high NH yield of 760.

CoS@TiO nanoarray: a heterostructured electrocatalyst for high-efficiency nitrate reduction to ammonia.

Electrochemical nitrate (NO) reduction emerges as a promising strategy to maintain the balance of the global nitrogen cycle and an alternative to nitrogen electroreduction for ambient ammonia (NH) synthesis. However, the complicated multiple-electron transfer process of NO-to-NH conversion demands catalysts with high selectivity for NH production. Herein, CoS nanoparticle decorated TiO nanobelt array on a titanium plate (CoS@TiO/TP) is reported as a superb electrocatalyst for the NO reduction reaction.

High-Efficiency Electrochemical Nitrate Reduction to Ammonia on a CoO Nanoarray Catalyst with Cobalt Vacancies.

Electrocatalytic nitrate reduction reaction (NORR) affords a bifunctional character in the carbon-free ammonia synthesis and remission of nitrate pollution in water. Here, we fabricated the CoO nanosheet array with cobalt vacancies on carbon cloth (v-CoO/CC) by in situ etching aluminum-doped CoO/CC, which exhibits an excellent Faradaic efficiency of 97.2% and a large NH yield as high as 517.

Boosting electrochemical nitrate-to-ammonia conversion by self-supported MnCoO nanowire array.

Direct electrocatalytic reduction of nitrate (NO) is an efficient route to simultaneously synthesize ammonia (NH) and remove NO pollutants under ambient conditions, however, it is hindered by the lack of efficient and stable catalysts. Herein, a self-supported spinel-type MnCoO nanowire array is demonstrated for exclusively catalyzing the conversion of NO to NH, achieving a high Faradic efficiency of 97.1% and a large NH yield of 0.

Ni nanoparticle-decorated biomass carbon for efficient electrocatalytic nitrite reduction to ammonia.

Electrocatalytic nitrite (NO) reduction to ammonia (NH) can not only synthesize value-added NH, but also remove NO pollutants from the environment. However, the low efficiency of NO-to-NH conversion hinders its applications. Here, Ni nanoparticle-decorated juncus-derived biomass carbon prepared at 800 °C (Ni@JBC-800) serves as an efficient catalyst for NH synthesis by selective electroreduction of NO.

Cu nanoparticles decorated juncus-derived carbon for efficient electrocatalytic nitrite-to-ammonia conversion.

Electrocatalytic nitrite reduction to value-added NH can simultaneously achieve sustainable ammonia production and N-contaminant removal in natural environments, which has attracted widespread attention but still lacks efficient catalysts. In this work, Cu nanoparticles decorated juncus-derived carbon can be proposed as a high-active electrocatalyst for NO-to-NH conversion, obtaining a high Faradaic efficiency of 93.2% and a satisfactory NH yield of 523.

Missense Variant rs28362680 in Reduces Risk of Coronary Heart Disease.

Background: The pathological basis of coronary heart disease (CHD) is atherosclerosis. can inhibit the activation of T cells. We aimed to explore the association between genetic variants and CHD risk in the southern Chinese Han population.

Machine Learning-Based Prediction Method for Tremors Induced by Tacrolimus in the Treatment of Nephrotic Syndrome.

Tremors have been reported even with a low dose of tacrolimus in patients with nephrotic syndrome and are responsible for hampering the day-to-day work of young active patients with nephrotic syndrome. This study proposes a neural network model based on seven variables to predict the development of tremors following tacrolimus. The sensitivity and specificity of this algorithm are high.

High-efficiency NO electroreduction to NH over honeycomb carbon nanofiber at ambient conditions.

Electrocatalytic NO reduction is a promising technology for ambient NO removal with simultaneous production of highly value-added NH. Herein, we report that honeycomb carbon nanofiber coated on carbon paper acts as an efficient metal-free catalyst for ambient electroreduction of NO to NH. In 0.

Model-based assessment of mammalian cell metabolic functionalities using omics data.

Omics experiments are ubiquitous in biological studies, leading to a deluge of data. However, it is still challenging to connect changes in these data to changes in cell functions because of complex interdependencies between genes, proteins, and metabolites. Here, we present a framework allowing researchers to infer how metabolic functions change on the basis of omics data.

High-Pressure-Limit and Pressure-Dependent Rate Rules for Unimolecular Reactions Related to Hydroperoxy Alkyl Radicals in Normal-Alkyl Cyclohexane Combustion. 2. Cyclization Reaction Class.

The hydroperoxy alkyl radicals are important intermediates in the low-temperature combustion for normal-alkyl cycloalkanes, and the cyclization reactions of hydroperoxy alkyl radicals to form cyclic ethers are responsible for a major fraction of the OH formation, which has the potential to promote ignition. In most of the previous modeling studies for normal-alkyl cycloalkane combustion, the kinetic data of the cyclization reactions in the detailed combustion mechanism were mainly taken from the analogous reactions in cyclohexane, methyl cyclohexane, and alkanes in published literature studies. In this work, the kinetics of the cyclization reaction class of hydroperoxy alkyl radicals in normal-alkyl cycloalkanes is studied, where the reaction class is divided into subclasses depending upon the ring size of the transition states, the types of the carbons on which the -OOH site is located and the types of the carbons on which the radical site is located, and the positions of the cyclization (on the alkyl side chain, on the cycle, or between the alkyl side chain and the cycle).

High-Pressure-Limit and Pressure-Dependent Rate Rules for Unimolecular Reactions Related to Hydroperoxy Alkyl Radicals in Normal Alkyl Cyclohexane Combustion. 1. Concerted HO Elimination Reaction Class and βScission Reaction Class.

The reactions of the concerted HO elimination from alkyl peroxy radicals and the βscission of the C-OOH bond from hydroperoxy alkyl radicals, which lead to the formation of olefins and HO radicals, are two important reaction classes that compete with the second O addition step of hydroperoxy alkyl radicals, which are responsible for the chain branching in the low-temperature oxidation of normal alkyl cycloalkanes. These two reaction classes are also believed to be responsible for the negative temperature coefficient behavior due to the formation of the relatively unreactive HO radical, which has the potential to inhibit ignition of normal alkyl cycloalkanes. In this work, the kinetics of the above two reaction classes in normal alkyl cycloalkanes are studied, where reactions in the concerted elimination class are divided into subclasses depending upon the types of carbons from which the H atom is eliminated and the positions of the reaction center (on the alkyl side chain or on the cycle), and the reactions in the βscission reaction class are divided into subclasses depending upon the types of the carbons on which the radical is located and the positions of the reaction center.