评估乙醇在亚临界、跨临界和超临界条件下层流火焰速度和点火延迟时间的非理想状态方程。

IF 4.3 3区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY
ACS Omega Pub Date : 2025-05-30 eCollection Date: 2025-06-10 DOI:10.1021/acsomega.4c09415
Paulo Vitor Ribeiro Plácido, Henrique Beneduzzi Mantovani, Dario Alviso, Rogério Gonçalves Dos Santos
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引用次数: 0

摘要

已经进行了几项研究,以确定减少汽车尾气中颗粒物排放的有效方法,这些颗粒物是大城市空气污染的重要因素。一种很有前途的方法是使用超临界燃烧,在临界温度和压力下直接喷射燃料。超临界流体具有比液体更低的粘度和表面张力和更高的扩散速率,有利于更均匀的混合物分布,提高热效率,减少颗粒排放。本研究的重点是研究乙醇超临界燃烧作为可行的生物燃料选择。通过灵敏度分析和有向关系图误差传播,提出了包含53种385个反应的简化动力学机理。为了验证这一机制,利用Cantera和立方Peng-Robinson (PR)、Redlich-Kwong (RK)以及理想状态方程(EoS)对无水乙醇的一维层状火焰速度(LFS)和0D等体积自燃延迟时间(IDT)进行了模拟。IDT结果与10,30,50,75和80 atm温度范围为700-1250 K的实验数据一致,与298-949 K, 1-10 atm和(ϕ)为0.6-1.8的LFS实验结果一致。相对于理想气体,计算了每个EoS的归一化计算时间比,结果显示,与理想气体EoS相比,R-K EoS的计算成本几乎高出7倍,P-R EoS的计算成本几乎高出9倍。该研究还考察了理想气体状态方程(EoS)在捕捉真实气体效应方面的局限性,特别是在超高压条件下(大于100 atm),结果显示在500 atm下的模拟存在显著差异。结果表明,虽然理想气体EoS在常压和跨临界条件下足以满足乙醇,但真实气体EoS对于超高压条件下的精确模拟至关重要。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Nonideal State Equations to Evaluate the Laminar Flame Speed and Ignition Delay Times at Subcritical, Transcritical, and Supercritical Conditions of Ethanol.

Several studies have been conducted to identify an efficient method for reducing particulate emissions from vehicle exhaust gases, which are significant contributors to air pollution in large urban areas. One promising approach involves using supercritical combustion, injecting fuel directly at its critical temperature and pressure. Supercritical fluids possess a lower viscosity and surface tension than liquids and higher diffusion rates, facilitating a more uniform mixture distribution, enhancing thermal efficiency, and reducing particulate emissions. This study focuses on investigating ethanol supercritical combustion as a viable biofuel option. It proposes a simplified kinetic mechanism comprising 53 species and 385 reactions derived through sensitivity analysis and directed relation graph error propagation. To validate this mechanism, simulations were conducted using Cantera with a cubic Peng-Robinson (PR), Redlich-Kwong (RK), and an ideal (I) equation of state (EoS) for 1D laminar flame speed (LFS) and 0D constant-volume autoignition delay time (IDT) simulations for anhydrous ethanol. The IDT results agreed with experimental data across a temperature range of 700-1250 K at 10, 30, 50, 75, and 80 atm, showing good agreement with LFS experiments conducted at 298-949 K, 1-10 atm, and (ϕ) of 0.6-1.8. A normalized computational time ratio was calculated for each EoS relative to the ideal gas, revealing computational costs almost seven times higher for R-K and nearly nine times higher for P-R EoS compared to the ideal gas EoS. The study also examined the limitations of the ideal gas equation of state (EoS) in capturing real gas effects, particularly under ultrahigh-pressure conditions (greater than 100 atm), which revealed significant disparities in simulations at 500 atm. The results indicate that while the ideal gas EoS suffices for ethanol under atmospheric and transcritical conditions, a real gas EoS is crucial for accurate simulations under ultrahigh-pressure conditions.

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来源期刊
ACS Omega
ACS Omega Chemical Engineering-General Chemical Engineering
CiteScore
6.60
自引率
4.90%
发文量
3945
审稿时长
2.4 months
期刊介绍: ACS Omega is an open-access global publication for scientific articles that describe new findings in chemistry and interfacing areas of science, without any perceived evaluation of immediate impact.
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