Alkane Mixtures Research Articles

Photoinduced Copper‐Catalyzed Enantioselective Allylic C(sp3)−H Oxidation of Acyclic 1‐Aryl‐2‐alkyl Alkenes as Limiting Substrates

AbstractHerein, we disclose a simple copper‐catalyzed method for enantioselective allylic C(sp3)−H oxidation of unsymmetrical acyclic alkenes, specifically 1‐aryl‐2‐alkyl alkenes. The C−H substrates are used in limiting amounts, and the products are obtained with high enantioselectivity, E/Z‐selectivity, and regioselectivity. The method exhibits broad functional group tolerance, and E/Z‐alkene mixtures are suitable C−H substrates. The transformation is enabled by light irradiation, which sustains the enantioselective copper catalysis by photoinduced oxidant homolysis.

Vapor-liquid equilibria of the ternary system of methane + n-decane + n-octacosane at high pressures

Alkane mixture phase equilibria is required for a range of industrial applications, most particularly for the petroleum industries. Mixtures containing light and heavy normal alkanes are of even further significance due to their non-ideal thermodynamic behavior. In this work, for the first time, the ternary system of C1 + C10 + C28 was investigated experimentally to obtain bubble point pressures at various concentrations and temperatures ranging from 373 up to 445 K. The synthetic method of phase equilibrium measurements was utilized, which is known to have high accuracy. The resulting bubble points for the mixtures ranged in pressure from about 3 MPa up to 6 MPa. The data indicated that methane concentrations had the greatest impact, not only on the magnitude of the bubble point pressure, but also on the slope of its temperature trend. The relative concentrations of n-decane and n-octacosane had far less impact on the bubble point curves. The results were also modelled using the Peng–Robinson equation of state, and it was found that this equation has the capability to predict the data with an AARD% of 5.1 %. When temperature-independent binary interaction parameters were optimized to the data, the AARD% reduced to 2.4 %. Although the components vary greatly in size, perhaps the success of the Peng–Robinson equation of state for this mixture could be attributed to the fact that it was developed for hydrocarbon mixtures, and so, a reason for its popularity in the petroleum industries, alongside its simplicity and ease of use.

Aromatic pore engineering in microporous metal–organic frameworks for high-production one-step methane purification from ternary alkanes mixtures

The exploitation of competent isolation and purification technology of methane (CH4) is an imperative and challenging task for full utilization of clean natural gas in petrochemical industry. Compared to traditional energy-intensive low-temperature distillation, adsorptive separation using porous metal–organic framework (MOF) materials provides an alternative technique with low energy consumption and high efficiency. In this situation, an aromatic pore engineering strategy in a series of pillar-layered Zn-based MOFs by introducing organic linkers with different degrees of aromatic units was investigated to tune pore size and pore environment for simultaneously removing propane (C3H8) and ethane (C2H6) from C3H8/C2H6/CH4 mixtures. Compared to the other two analogues, i.e. Zn(BDC)(TED)0.5 and Zn(ADC)(TED)0.5, obtained Zn(NDC)(TED)0.5 showed high adsorption capacity for C3H8 (5.18 mmol/g) and C2H6 (5.04 mmol/g) and selectivity for C3H8/CH4 and C2H6/CH4 at 298 K and 1.0 bar. Breakthrough tests proved the three MOFs can effectively separate ternary C3H8/C2H6/CH4 mixtures, and Zn(NDC)(TED)0.5 especially exhibited excellent high-purity CH4 yield of 10.07 mmol/g. Computational simulations showed that suitable pore space and surface aromatic environment in Zn(NDC)(TED)0.5 created beneficial interactions with C3H8 and C2H6 molecules, which ultimately contributed to its favourable adsorption and separation property. This system work provides insights for the development of pore control method in MOF materials for natural gas purification.

Comparison between Phosphonium Docusate Ionic Liquids and Their Equimolar Mixtures with Alkanes: Temperature-Dependent Viscosity, Glass Transition, and Fragility.

In this study, we determined the temperature-dependent viscosities, glass transition temperatures, and fragilities of tetraalkylphosphonium docusate ionic liquids (ILs) and their equimolar mixtures with alkanes to elucidate the effects of the alkyl groups on the phosphonium cation. The target ILs were the docusate salts with tributylheptylphosphonium ([P4447][doc]), tributyltetradecylphosphonium ([P444,14][doc]), butyltrihexylphosphonium ([P4666][doc]), trihexylheptylphosphonium ([P6667][doc]), and trihexyltetradecylphosphonium cations ([P666,14][doc]). The comparable IL/alkane mixtures were equimolar mixtures of IL and alkane with the same carbon numbers of the target ILs: [P4447][doc]/hexane to [P6667][doc]; [P4447][doc]/heptane to [P444,14][doc]; [P444,14][doc]/hexane to [P666,14][doc]; [P4666][doc]/decane to [P666,14][doc]; and [P6667][doc]/heptane to [P666,14][doc]. The viscosities and glass transition temperatures of the neat ILs were higher than those of their respective IL/alkane mixtures. Based on the analysis of temperature-dependent viscosities, including a viscosity value of 1013 mPa·s at the glass transition temperature using the Vogel-Fulcher-Tammann equation, the neat ILs were stronger liquids than the corresponding IL/alkane mixtures. By comparing several combinations of the neat ILs and IL/alkane mixtures, we found that the larger the alkane, the more fragile the mixture.

α’‐Selective Selenium‐catalyzed Allylic C−H Amination of Enol Derivatives

AbstractA transition metal‐free Se‐catalyzed C−H amination protocol for α’‐amination of enol derivatives has been developed. This reaction can be used to functionalize a wide variety of oxygen‐ and halogen‐substituted alkenes spanning a vast range of nucleophilicities, giving α’‐aminated enol derivatives with high regioselectivity. Amination of E/Z mixtures of alkenes proceeds stereoconvergently to give the (Z)‐enol derivatives exclusively. Mechanistic studies revealed that the relative reactivity and α’‐regioselectivity of these transformations is determined by substantial resonance donation to the heteroatom‐bound carbon in the transition state. These products participate in traditional reactions of enol derivatives, allowing for efficient functionalization of both α‐ and α’‐positions from a single enol derivative with high diastereocontrol.

α'-Selective Selenium-catalyzed Allylic C-H Amination of Enol Derivatives.

A transition metal-free Se-catalyzed C-H amination protocol for α'-amination of enol derivatives has been developed. This reaction can be used to functionalize a wide variety of oxygen- and halogen-substituted alkenes spanning a vast range of nucleophilicities, giving α'-aminated enol derivatives with high regioselectivity. Amination of E/Z mixtures of alkenes proceeds stereoconvergently to give the (Z)-enol derivatives exclusively. Mechanistic studies revealed that the relative reactivity and α'-regioselectivity of these transformations is determined by substantial resonance donation to the heteroatom-bound carbon in the transition state. These products participate in traditional reactions of enol derivatives, allowing for efficient functionalization of both α- and α'-positions from a single enol derivative with high diastereocontrol.

Diffusion behaviors of binary mixtures of alkanes and aromatics through ZSM‐5 zeolite: A kinetic Monte Carlo study

AbstractDiffusion of hydrocarbon species in an MFI‐type zeolite was investigated using a coarse‐grained approach combined with Kinetic Monte Carlo (KMC) simulations. The model was employed to capture and isolate the essential characteristics of hydrocarbon diffusion such as molecular pushing, passing, and blocking. A modified Lennard‐Jones type forcefield was used to approximate interactions between molecules, and molecules with the oxygen in the zeolite lattice. The basis for the rate expressions is configurational diffusion theory, which has been adjusted to account for an accurate representation of the motions of hydrocarbon molecules trapped in the zeolite. Diffusion coefficients were estimated for low and high loading of single hydrocarbons as well as binary mixtures. In all cases studied, reasonable agreement was achieved with reported experimental data and molecular dynamics simulations. The model is conceptualized as an analytical tool that may be used to address key engineering topics such as applications of zeolites as size‐selective barriers.

Physicochemical properties dominating the behaviors of short/medium chain chlorinated paraffins in the atmosphere

Chlorinated paraffins (CPs) are chlorinated alkane mixtures widely used as flame retardants and plasticizers in multiple industrial products. Systematic research on how homolog-specific properties affect their atmospheric behaviors is limited. Herein, we investigated the levels of short-chain CPs (SCCPs) and medium-chain CPs (MCCPs) in long-timescale, seasonal, and size-fractioned particles in the urban area of Dalian, a coastal city in northern China. The average SCCP and MCCP concentrations in particles with diameters ≤ 10 µm were 3.36 and 4.89 ng/m3, respectively, and a general increase in the SCCP concentration was observed from 2.59 ng/m3 in 2018 – 2019 to 7.84 ng/m3 in 2021 – 2023. CP levels and patterns showed significant seasonal variation, with a higher abundance of C11–13Cl7–9 in winter and C10–12Cl5 in summer. Elevated particle levels in winter and high temperatures in summer contributed to the seasonal variations. SCCPs and MCCPs were concentrated on particles with diameters of < 1 µm and their geometric mean diameter increased with the increasing carbon and chlorine numbers. Total Daily intake of SCCP and MCCP was calculated to be 0.15 and 0.22 ng/kg bw/day for adults. 53.1 %, 8.5 %, and 38.4 % of inhaled SCCPs, and 60.6 %, 7.6 %, and 31.8 % of inhaled MCCPs deposited into the head airway, tracheobronchial region, and alveolar region, respectively. This study reports on how homolog-specific physicochemical properties alter the temporal variations, size distributions, and inhaled fractions of CPs.

Multi-Faceted Analysis of Phase-Change Composite Intended for Autonomous Buildings.

This paper presents the long-term, holistic results of research into an innovative heat accumulator based on an organic phase-change material in the form of a mixture of aliphatic alkanes, molecular silica sieves, carbon recyclate and epoxy and cement matrices. The research included chemical testing of vacuum soaking of molecular silica sieves with a liquid phase-change material. The results proved an improvement in the heat storage efficiency of the heat accumulators due to the addition of carbon recyclate by 28%, while increasing the heat storage time by 134 min, and a reduction in PCM leakage due to the use of molecular silica sieves. In addition to its cognitive scientific value, another research objective of the work achieved was to obtain response functions in the form of approximating polynomials. They provide a useful, validated and verified tool to predict the physical and chemical characteristics of heat accumulators with different contents of individual components. As part of the ongoing research, technical problems related to leak-proofing assurance and matrix selection for organic phase-change materials were also solved. The solution presented is in line with the issues of efficient use of renewable energy, low-carbon and energy-efficient circular economy.

Opinion — On a New Mechamistic Model Toward the Catalytic Reactions: From Hydrogen Combustion to Fischer-Tropsch Reaction

Mechanism research in catalytic chemistry is both fascinating and confusing, particularly when it comes to solid-state catalysts, the nature of catalytic behaviours has been unidentified so far. For a mechanistic model to be acceptable, it should have an ability to explain all unique aspects of a given catalytic reaction and provide an illuminating explanation to a widely range of catalytic reaction. In our recent reports, a new mechanistic model was suggested for catalytic CO&amp;lt;sub&amp;gt;2&amp;lt;/sub&amp;gt; reduction reaction on Cu metal and hydrogen evolution reaction on various transition metals, which provides a reasonable interpretation to both catalytic reactions (from the diversity of product distribution and catalytic behaviour of various metals). Here, it is expected to extend this new mechanistic model to a wider range of catalytic reactions over various catalysts. Such as hydrogen combustion with Cu metal adding, oxidation of SO&amp;lt;sub&amp;gt;2&amp;lt;/sub&amp;gt; by O&amp;lt;sub&amp;gt;2&amp;lt;/sub&amp;gt; to give SO&amp;lt;sub&amp;gt;3&amp;lt;/sub&amp;gt; with NO adding, conversion of CO and NO into CO&amp;lt;sub&amp;gt;2&amp;lt;/sub&amp;gt; and N&amp;lt;sub&amp;gt;2&amp;lt;/sub&amp;gt; with Ru metal adding, and hydrogeneration of propylene with Pt metal adding. Importantly, this model seems also to pertain to the mechanism of the Fischer-Tropsch (T-F) reaction, i.e. the conversion of CO and H&amp;lt;sub&amp;gt;2&amp;lt;/sub&amp;gt; to hydrocarbons, principally a mixture of linear alkanes (including methane) and alkenes, by passage over various heterogeneous transition-metal catalysts (Fe, Co, Ni et.al.).

Scaling-Up Microwave-Assisted Synthesis of Highly Defective Pd@UiO-66-NH2 Catalysts for Selective Olefin Hydrogenation under Ambient Conditions.

The need to develop green and cost-effective industrial catalytic processes has led to growing interest in preparing more robust, efficient, and selective heterogeneous catalysts at a large scale. In this regard, microwave-assisted synthesis is a fast method for fabricating heterogeneous catalysts (including metal oxides, zeolites, metal-organic frameworks, and supported metal nanoparticles) with enhanced catalytic properties, enabling synthesis scale-up. Herein, the synthesis of nanosized UiO-66-NH2 was optimized via a microwave-assisted hydrothermal method to obtain defective matrices essential for the stabilization of metal nanoparticles, promoting catalytically active sites for hydrogenation reactions (760 kg·m-3·day-1 space time yield, STY). Then, this protocol was scaled up in a multimodal microwave reactor, reaching 86% yield (ca. 1 g, 1450 kg·m-3·day-1 STY) in only 30 min. Afterward, Pd nanoparticles were formed in situ decorating the nanoMOF by an effective and fast microwave-assisted hydrothermal method, resulting in the formation of Pd@UiO-66-NH2 composites. Both the localization and oxidation states of Pd nanoparticles (NPs) in the MOF were achieved using high-angle annular dark-field scanning transmission electron microscopy (HAADF-STEM) and X-ray photoelectron spectroscopy (XPS), respectively. The optimal composite, loaded with 1.7 wt % Pd, exhibited an extraordinary catalytic activity (>95% yield, 100% selectivity) under mild conditions (1 bar H2, 25 °C, 1 h reaction time), not only in the selective hydrogenation of a variety of single alkenes (1-hexene, 1-octene, 1-tridecene, cyclohexene, and tetraphenyl ethylene) but also in the conversion of a complex mixture of alkenes (i.e., 1-hexene, 1-tridecene, and anethole). The results showed a powerful interaction and synergy between the active phase (Pd NPs) and the catalytic porous scaffold (UiO-66-NH2), which are essential for the selectivity and recyclability.

A channel-homogenized micro gas chromatography column for light alkane separation with uniform HKUST-1 stationary phase

BackgroundThe micro gas chromatography column (μGCC) is one of the key components of the miniaturized gas chromatography system. However, light alkanes are difficult to be separated by a micro gas chromatography column, especially for methane and ethane, because the length of μGCC is limited by the area of a silicon substrate. More importantly, the heterogeneous microchannel surface formed by silicon glass bonding causes uneven stationary phase coating and the forces between the untreated microchannel surfaces and the stationary phase materials are weak, which will prevent the improvement of separation performance. ResultsIn this paper, a micro gas chromatography column (μGCC) with uniform HKUST-1 stationary phase is reported. Significantly, an alumina film prepared by the atomic layer deposition (ALD) technique is used to homogenize the heterogeneous microchannels. The alumina is a hydrophilic material and the alumina made by the ALD technique is uniform. The forces between hydrophilic alumina film and HKUST-1 are strong, which can greatly improve the coating uniformity of the hydrophilic stationary phase HKUST-1. The test results show that the μGCC could baseline separate the light alkane mixtures (CH4, C2H6, C3H8, and C4H10) at the high testing temperature of 120 °C. The maximum resolution of the difficult-separated methane and ethane reached 19.2, which is 108 % higher than the μGCC using the same stationary phase without homogenizing the microchannel inner surface. SignificanceThe μGCC uses ALD alumina film to homogenize the microchannel inner surface; meanwhile, hydrophilic ALD alumina has a strong electrostatic attraction with the hydrophilic stationary phase HKUST-1. Homogeneous microchannel surface and strong electrostatic attraction are favorable to obtain uniform stationary phase which greatly improves the separation performance, resulting in a large resolution for methane and ethane. The μGCC has broad application prospects in light alkane separation.

Assessment of booster refrigeration system with eco-friendly working fluid CO2/halogenated alkene (HA) mixture for supermarket application around the world: Energy conservation, cost saving, and emissions reduction potential

For the scope of commercial supermarkets, the demand for energy efficiency improvement and environmentally-friendly working fluid of the refrigeration system is necessary. In this study, supermarket booster refrigeration system by using eco-friendly working fluid CO2/halogenated alkene (HA) mixture is proposed, and the mixture used in systems with two evaporation temperatures and operating modes affected by ambient temperature are studied. The energy efficiency, economic performance and emission reduction potential of the whole life cycle are conducted to compare with the pure CO2 booster refrigeration system. Furthermore, the influence of climate condition is discussed when used in 40 typical cities around the world. The results show the coefficient of performance (COP) of booster refrigeration system can be significantly improved by using CO2/HA mixtures. As the ambient temperature is 33 °C, the CO2/R1234yf (93/7) operates with the maximum COP of 1.367, which is 11.59 % higher than that of pure CO2. Using CO2/HA mixtures in the booster refrigeration system can significantly improve the exergy efficiency of system. Moreover, the system using CO2/HA mixtures has higher annual performance factor and lower life cycle cost (LCC) than pure CO2. LCC of the system using CO2/R1234yf (94/6) is the lowest, and the reduction rate is 3.06–5.59 %. Meanwhile, the life cycle carbon emissions of systems in different climatic regions using CO2/R1234yf can be reduced by 2.39–5.21 %. The booster refrigeration system adopting CO2/HA mixtures is a promising alternative solution for commercial supermarket refrigeration and energy-saving.

Three-dimensional simulation of binary alkane mixture flow in a ballistic cycle of a high-pressure direct fuel injector using a mass transfer cavitation model

A multi-species cavitation model is applied to a high-pressure injection cycle. Results of transient simulations with ballistic needle dynamics are presented. Species segregation in terms of local species demixing in the liquid phase is assessed. Therefore, the mass transfer cavitation model proposed by [101] is adopted and implemented in an incompressible large-eddy simulation flow solver. The model is based on the Rayleigh bubble dynamics equation, Raoult's and Dalton's law, vapor-liquid equilibrium, and mixing rules. It is initially tested on a hydrofoil test case and subsequently applied to a high-pressure injector. A heavier n-dodecane/n-heptane and a lighter n-octane/n-heptane mixture are considered. For both mixtures, essentially the same vortex and vapor structures are encountered. No distinct hysteresis between opening and closing phase of the cycle is present, which is related to a relatively low liquid density of both mixtures. Segregation correlates with the amount of vapor and is most pronounced for cloud cavitation at low needle lift levels and minor for string cavitation at high needle lift levels. It is considerably more pronounced for the heavier than the lighter mixture due to a wide spread of volatilities of n-dodecane and n-heptane. Even for the heavier mixture, segregation is much less pronounced than observed in the immediate environment of a single bubble. This observation is related to the homogeneous mixture approach, by which an averaged effect of segregation over the computational cell is assumed. An Euler-Lagrange approach is proposed for future studies, embedding details of mass transfer over the bubble interface into the CFD code.

Experimental study of gas composition in the equilibrium state of a light alkane combustion reaction

Oil field-associated gas is typically a mixture of light alkanes. To ensure production safety, it is essential to investigate the combustion characteristics and the reaction mechanism of light alkane gas mixtures to uncover the underlying mechanisms of the combustion reaction. This paper investigates the equilibrium gas component concentrations resulting from the reaction of a gas mixture of methane, ethane, and propane at specific ratios through experimental tests. The study's results demonstrate that the equilibrium concentrations of methane, ethane, and propane initially decrease and then increase with the rise of the equivalence ratio under the same initial pressure conditions. In oxygen-poor conditions, the equilibrium concentration ratio of methane gradually increases in proportion to the equilibrium ratio, confirming that ethane and propane are the preferred participants in the reaction. Furthermore, a study of the equilibrium concentration of the critical intermediate product, ethylene, revealed that it does not completely oxidize in the combustion reaction. It can persist under both oxygen-rich and oxygen-poor conditions, with an equilibrium concentration of approximately 0.02%. The findings of this paper can serve as a theoretical supplement to the research on explosive gas combustion and explosions.

Molecular sieving of iso-butene from C4 olefins with simultaneous high 1,3-butadiene and n-butene uptakes

Iso-butene (iso-C4H8) is an important raw material in chemical industry, whereas its efficient separation remains challenging due to similar molecular properties of C4 olefins. The ideal adsorbent should possess simultaneous high uptakes for 1,3-butadiene (C4H6) and n-butene (n-C4H8) counterparts, endowing high efficiency for iso-C4H8 separation in adsorption columns. Herein, a sulfate-pillared adsorbent, SOFOUR-DPDS-Ni (DPDS = 4,4′-dipyridyldisulfide), is reported for the efficient iso-C4H8 separation from binary and ternary C4 olefin mixtures. The rigidity in pore sizes and shapes of SOFOUR-DPDS-Ni exerts the molecular sieving of iso-C4H8, while exhibiting high C4H6 and n-C4H8 uptakes. The benchmark Henry’s selectivity for C4H6/iso-C4H8 (2321.8) and n-C4H8/iso-C4H8 (233.5) outperforms most reported adsorbents. Computational simulations reveal the strong interactions for C4H6 and n-C4H8. Furthermore, dynamic breakthrough experiments demonstrate the direct production of high-purity iso-C4H8 (>99.9%) from C4H6/iso-C4H8 (50/50, v/v), n-C4H8/iso-C4H8 (50/50, v/v), and C4H6/n-C4H8/iso-C4H8 (50/15/35, v/v/v) gas-mixtures.

Protein-Ligand Binding and Structural Modelling Studies of Pheromone-Binding Protein-like Sol g 2.1 from Solenopsis geminata Fire Ant Venom.

Sol g 2 is the major protein in Solenopsis geminata fire ant venom. It shares the highest sequence identity with Sol i 2 (S. invicta) and shares high structural homology with LmaPBP (pheromone-binding protein (PBP) from the cockroach Leucophaea maderae). We examined the specific Sol g 2 protein ligands from fire ant venom. The results revealed that the protein naturally formed complexes with hydrocarbons, including decane, undecane, dodecane, and tridecane, in aqueous venom solutions. Decane showed the highest affinity binding (Kd) with the recombinant Sol g 2.1 protein (rSol g 2.1). Surprisingly, the mixture of alkanes exhibited a higher binding affinity with the rSol g 2.1 protein compared to a single one, which is related to molecular docking simulations, revealing allosteric binding sites in the Sol g 2.1 protein model. In the trail-following bioassay, we observed that a mixture of the protein sol g 2.1 and hydrocarbons elicited S. geminata worker ants to follow trails for a longer time and distance compared to a mixture containing only hydrocarbons. This suggests that Sol g 2.1 protein may delay the evaporation of the hydrocarbons. Interestingly, the piperidine alkaloids extracted have the highest attraction to the ants. Therefore, the mixture of hydrocarbons and piperidines had a synergistic effect on the trail-following of ants when both were added to the protein.

An engineered enzyme that enables the stereoconvergent alkylation of alkene mixtures

An engineered enzyme that enables the stereoconvergent alkylation of alkene mixtures

Black carbon emissions from turbulent buoyant non-premixed flames representative of flares in the upstream oil and gas sector

Gas flaring, the pervasive oil and gas industry process of using turbulent buoyant non-premixed flames to destroy unwanted flammable gases, is an important global source of carbonaceous soot or black carbon (BC). However, experimental data and reliable models with which to predict these emissions over a range of flare gas compositions and operating conditions relevant to upstream oil and gas production sites (which account for 90 % of global flaring) do not exist. In the absence of alternatives, most official reporting and inventory estimates are based on single-valued emission factors that are known to be insufficient and inaccurate. This work addresses this gap through parametric experiments to measure BC emissions from vertical lab-scale flares at Reynolds and Froude number conditions directly relevant to flares at upstream oil and gas production sites, burning multicomponent C1-C7 alkane, CO2, and N2 flare gas mixtures typical of flares in North Dakota, USA and Alberta, Canada. Analysis reveals that BC emission rates fall under two different regimes corresponding to the transition buoyant and transition shear regimes of turbulent buoyant non-premixed flares previously proposed by Delichatsios based on visual flame observations and distinguished by the product of Reyolds number and the square of the fire Froude number. Within the transition buoyant regime, BC emissions are simply proportional to total volumetric fuel flowrate whereas within the transition shear regime BC emission are inversely proportional to the exit strain rate. For a narrow range of methane-dominated hydrocarbon mixtures relevant to upstream oil and gas flaring, empirical models are presented for each regime that reliably predict BC emissions scaled by the mean carbon number of the fuel. Though ultimately limited to the specific conditions considered in this study, these empirical models nevertheless are a significant improvement over existing, widely used single valued emission factors.

Simplified structure models for premixed n-alkane cool flames

The chemical kinetics of cool flames in mixtures of normal alkanes, oxygen, and nitrogen recently have been reduced to obtain simplified asymptotic flame-structure models that can be used to compare theoretical predictions with experimental measurements. A key step that affects flame structures strongly, namely the abstraction of a hydrogen atom from the alkyl radical by an oxygen molecule, had not been taken into account in those models. This deficiency has now been remedied for diffusion flames. The present contribution reports the corresponding remedy for premixed-flame analyses. In the new model, non-zero chemical reaction rates are restricted to narrow regions in the vicinity of the maximum temperature, whereas previously they extended throughout the preheat zone. Comparisons of the new predictions with experimental burning-velocity measurements seem favorable.