本文是为大家整理的化学动力学主题相关的10篇外文毕业论文文献， 包括5篇期刊论文，5篇学位论文，为化学动力学选题相关人员撰写毕业论文提供参考。

1.[期刊论文]CHEMical KINetics SimuLATOR (Chemkinlator): Una herramienta amigable para realizar simulaciones de cinética química

标题翻译:化学动力学模拟器（Chemkinlator）：一种制作化学动力学模拟的友好工具

期刊：《Revista colombiana de química.》 | 2020 年第 1 期

摘要：CHEMical KINetics SimuLATOR (Chemkinlator) es una interfaz gráfica para realizar simulaciones de mecanismos de reacción. La interfaz le permite al usuario ver y cambiar los parámetros de una red de reacciones en una única ventana. Chemkinlator puede realizar tres tipos de simulaciones cinéticas: Time Series, calcula la concentración de cada especie en un intervalo de tiempo del modelo estudiado; Bifurcation, es el resultado de ejecutar varias veces las simulaciones del modo Time Series, cambiando gradualmente diferentes constantes de velocidad; y Flow/ Temperature es una serie de tiempo en la que se tiene en cuenta el efecto del flujo considerando un Reactor de Flujo Continuo bien Agitado y el efecto de la temperatura sobre las constantes de velocidad según la ecuación de Arrhenius. En nuestro grupo de investigación, Chemkinlator ha sido la herramienta principal para verificar las predicciones hechas por los algoritmos que analizan el fenómeno de homochiralidad. Chemkinlator está escrito en C++14 y Qt, y usa la subrutina de Fortran DLSODE para resolver las ecuaciones diferenciales relacionadas con los mecanismos de reacción. Chemkinlator es software de código abierto bajo la licencia Apache 2.0 y se puede descargar libremente de https://gitlab.com/homochirality/chemkinlator.

摘要翻译：化学动力学模拟器（Chemkinlator）是用于模拟反应机制的图形界面。该接口允许用户在单个窗口中查看和更改反应网络的参数。 Chemkinlator可以执行三种类型的动力学模拟：时间序列，以研究模型的时间间隔计算每个物种的浓度;分叉，是运行多次模拟时间序列模式的结果，逐渐改变不同的速度常数;并且流/温度是考虑到稳定搅拌的连续流量反应器和温度根据Arrhenius方程的速度常数的影响，考虑到流动的效果。在我们的研究组中，Chemwinlator一直是验证分析销售现象的算法所做的预测的主要工具。 Chemkinlator用C ++ 14和QT写入，并使用FORTRAN DLSODE子程序来解析与反应机制相关的微分方程。 Chemkinlator是Apache 2.0许可下的开源软件，可以自由下载HTTPS://gitlab.com/homchirity/chempullator。

关键词：software para químicamecanismos de reacciónbifurcaciónreactor de flujo continuo bien agitadoecuación de Arrheniussoftware para químicamecanismos de reacciónbifurcaciónreactor de flujo continuo bien agitadoecuación de Arrhenius

关键词翻译：化学品制造软件人力思维契约流动术agituitacióndeArhenisoftwareWarningWarringBifurtingBookcrowth Contract FlueChenty Good Arhenius

链接：https://www.zhangqiaokeyan.com/academic-journal-foreign_detail_thesis/0204121035277.html

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2.[期刊论文]Quantitative Mapping of Nanoscale Chemical Dynamics in Sub-Sampled Operando (S)TEM Images using Spatio-Temporal Analytics

标题翻译:使用时空分析的亚级化学动力学中纳米级化学动力学的定量映射

期刊：《ChemCatChem》 | 2018 年第 14 期

摘要：One of the main limitations in the use of operando scanning transmission electron microscopes to study dynamic chemical processes is the effect of the electron beam on the kinetics of the reaction being observed. Here we demonstrate that a flexible Gaussian mixture model can be used to extract quantitative information directly from sub-sampled images, that is, images in which not all the pixels in the image are illuminated with the beam. The use of this method is demonstrated on the growth of silver (Ag) nanoparticles in an aqueous solution and the charge/discharge cycle of a lithium battery. In both videos, the imaged chemical reactions can be accurately quantified for sub-sampling levels down to 1%. In addition, our analysis of the Ag nucleation video sheds new light on the interplay between heterogeneous and homogeneous nucleation dynamics. Performing operando imaging using a small fraction of the pixels means that the observations can significantly reduce the effect of the beam, automatically increase the imaging speed and decrease the total data transfer rate required. Such new software capabilities offer the potential to significantly widen the application of operando hardware approaches to study nanoscale dynamics in materials.

摘要翻译：使用Operando扫描透射电子显微镜研究动态化学过程的主要限制之一是电子束对观察到反应动力学的影响。在这里，我们证明了灵活的高斯混合模型可用于直接从子采样图像提取定量信息，即，并非图像中不是图像中的所有像素的图像。对锂电池的水溶液中的银（Ag）纳米颗粒的生长证明了这种方法的使用和锂电池的电荷/放电循环。在这两个视频中，可以精确地定量成像化学反应，以使副取样水平降至1％。此外，我们对AG成核视频的分析揭示了异构和均匀成核动力学之间的相互作用。使用小部分的像素执行操作ando成像意味着观察可以显着降低光束的效果，自动提高成像速度并降低所需的总数据传输速率。这种新的软件能力提供了显着扩大的潜力，可扩展Operando硬件方法在材料中研究纳米级动态。

关键词：batteries；Gaussian mixture model；lithium；nanoparticles；silver

关键词翻译：电池；高斯混合模型；锂；纳米粒子；银

链接：https://www.zhangqiaokeyan.com/journal-foreign-detail/0704022058555.html

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3.[期刊论文]APS -70th Annual Meeting of the APS Division of Fluid Dynamics- Event - Simulation of the effects of sub-breakdown electric fields on the chemical kinetics in nonpremixed counterflow methane/air flames

标题翻译:APS -70TH流体动力学APS划分年会 - 事件 - 仿真非逆向逆流甲烷/空气火焰中化学动力学对化学动力学的影响

期刊：《Bulletin of the American Physical Society》 | 2017 年第 14 期

摘要：The effects of an electric field on the combustion kinetics in nonpremixed counterflow methane/air flames were investigated via one-dimensional numerical simulations. A classical fluid model coupling Poison’s equation with transport equations for combustion species and electric field-induced particles was used. A methane-air reaction mechanism accounting for the natural ionization in flames was combined with a set of reactions that describe the formation of active particles induced by the electric field. Kinetic parameters for electron-impact reactions and transport coefficients of electrons were modeled as functions of reduced electric field via solutions to the Boltzmann kinetic equation using the BOLSIG code. Mobility of ions was computed based on the (n,6,4) and coulomb interaction potentials, while the diffusion coefficient was approximated from the mobility using Einstein relation. Contributions of electron dissociation, excitation and ionization processes were characterized quantitatively. An analysis to identify the plasma regime where the electric field can alter the combustion kinetic was proposed.

摘要翻译：通过一维数值模拟研究了非预混逆流甲烷/空气火焰中燃烧动力学对燃烧动力学的影响。使用具有用于燃烧物种和电场诱导的颗粒的传输方程的古典流体模型耦合毒药方程。将甲烷 - 空气反应机制算用于火焰中的天然电离的一组反应，该反应描述了由电场诱导的活性颗粒的形成。电子冲击反应的动力学参数和电子的传输系数被用Bolsig代码通过对Boltzmann动力学方程的解决方案的降低电场的功能。基于（n，6,4）和库仑相互作用电位计算离子的迁移率，而使用Einstein关系的迁移率近似扩散系数。定量表征电子解离，激发和电离过程的贡献。提出了一种分析，识别电场可以改变燃烧动力学的等离子体状态。

链接：https://www.zhangqiaokeyan.com/academic-journal-foreign_detail_thesis/0204120411066.html

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4.[期刊论文]THE SOLUTION OF MATHEMATICAL MODEL FOR TRANSPORT OF OXYGEN IN PERIPHERAL NERVE WITH THE FIRST-ORDER CHEMICAL KINETICS USING FINITE-DIFFERENCE TECHNIQUE DURING PRANAYAMA

标题翻译:在一阶化学动力学中用一阶化学动力学求解周围神经中氧的传输的数学模型的有限差分法

期刊：《Canadian Journal of Pure and Applied Sciences》 | 2011 年第 2 期

摘要：We modeled time dependent transport of oxygen in peripheral nerve by the simulation of steady-state oxygen tension, diffusion, chemical reactions and consumption of oxygen in capillaries using Krogh cylinder symmetry. These parameters were assumed to change rapidly to new. To characterize the approach of the oxygen tension to a new value, a monoexponential function is defined. Diffusion of oxygen is radial from capillary to a surrounding cylinder tissue and from arterial distance to veins, diffusion is axial. The time-dependent transport of oxygen is peripheral nerve with forward and backward reactions including first-order chemical kinetics has been considered, which makes this model different from the earlier studied models. We used Finite difference technique for the solution of this model.

摘要翻译：我们通过使用Krogh圆柱对称性来模拟稳态氧气张力，扩散，化学反应和毛细管中氧气的消耗，从而模拟了时间依赖性的氧气在周围神经中的运输。假定这些参数会迅速更改为新参数。为了将氧张力逼近至新值，定义了单指数函数。氧气的扩散是从毛细管到周围的圆柱组织径向扩散，从动脉到静脉的扩散是轴向扩散。氧的时间依赖性运输是考虑到包括一阶化学动力学在内的正向和反向反应的周围神经，这使得该模型不同于先前研究的模型。我们使用有限差分技术求解该模型。

链接：https://www.zhangqiaokeyan.com/academic-journal-foreign_detail_thesis/0204114204971.html

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5.[期刊论文]Crossover from nonclassical to classical chemical kinetics in an initially separated A+B C reaction-diffusion system with arbitrary diffusion constants

标题翻译:在具有任意扩散常数的初始分离的A + B C反应扩散系统中，从非经典化学动力学转换为经典化学动力学

期刊：《Physical review, E. Statistical physics, plasmas, fluids, and related interdisciplinary topics》 | 2000 年第 5aPta1 期

摘要：The asymptotic long-time properties of the reaction front formed in a reversible reaction-diffusion process A+BC with initially separated reactants are investigated. The case of arbitrary nonzero values of the diffusion constants D-A, D-B, D-C of the components A,B,C and the initial concentrations a(0) and b(0) of A and B is considered. The system is studied in the limit of g-->0, where g is the backward reaction rate constant. In accordance with previous work, the dynamics of the reaction front is described as a crossover between the "irreversible" regime at times t much less than g(-1) and the "reversible" regime at times t much greater than g(-1). It is shown that through this crossover the macroscopic properties of the reaction front, such as the global rate of C production, the motion of the reaction zone center, and the concentration profiles of the components outside the reaction front, are unchanged. The concentration profiles of the components inside the reaction zone are described by quasistatic equations. The results of the theoretical consideration are confirmed by computing the mean-field kinetics equations. [References: 35]

摘要翻译：研究了在具有初始分离的反应物的可逆反应-扩散过程A + B-C中形成的反应前沿的渐近长期性质。考虑组分A，B，C的扩散常数D-A，D-B，D-C以及A和B的初始浓度a（0）和b（0）为任意非零值的情况。在g-> 0的极限范围内研究系统，其中g是后向反应速率常数。根据先前的工作，反应前沿的动力学描述为时间t远小于g（-1）的“不可逆”状态和时间t远大于g（-1）的“可逆”状态之间的交叉）。结果表明，通过这种交换，反应前沿的宏观特性（例如整体C生成速率，反应区中心的运动以及反应前沿外部各组分的浓度分布）没有改变。通过准静态方程式描述反应区内组分的浓度分布。理论上考虑的结果通过计算平均场动力学方程式得以证实。 [参考：35]

关键词：Reaction front；Limited reaction；One-dimension；Reactants；Dynamics；Annihilation

关键词翻译：反应前沿；有限反应；一维；反应物；动力学；Ann灭

链接：https://www.zhangqiaokeyan.com/journal-foreign-detail/0704010099784.html

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6.[学位论文]Effects of Nearshore Processes on Carbonate Chemistry Dynamics and Ocean Acidification

标题翻译:近岸工艺对碳酸盐化学动力学和海洋酸化的影响

著录项

年度：2020

链接：https://www.zhangqiaokeyan.com/academic-degree-foreign_mphd_thesis/02061844175.html

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7.[学位论文]Effect of Chemical Kinetic Mechanisms on Turbulent Combustion

标题翻译:化学动力学机制对湍流燃烧的影响

著录项

年度：2020

链接：https://www.zhangqiaokeyan.com/academic-degree-foreign_mphd_thesis/02061879419.html

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8.[学位论文]Sum Over Histories Representation of Chemical Kinetics: An Interpretive and Predictive Method for Modeling Chemical Kinetics Using Time-dependent Pathways

标题翻译:化学动力学的历史记录总和：一种使用时间相关途径对化学动力学建模的解释性和预测性方法

摘要：Chemical kinetics can be viewed as an intricate network of inter-related chemical reactions that work cooperatively to convert reagent species into product species. The network is in general time dependent reacting the non-steady state nature of the chemistry. When it comes to interpreting and predicting chemical kinetics, the history of chemical moieties can play vital roles. In order to study the histories of chemical substances using time-dependent chemical network, this thesis focuses on developing a Sum Over Histories Representation (SOHR for short) of chemical kinetics. The description of time-dependent chemistry of a reaction network is provided by chemical pathways defined at a molecular level. Using this methodology, the quantitative time evolution of the kinetics is described by enumerating the most important pathways followed by a chemical moiety such as a tagged atom. An explicit formula for the pathway probabilities is derived which takes the form of an integral over a time-ordered product. This expression has a simple and computationally efficient Monte Carlo representation which permits the method to be applied to a wide range of problems.;In SOHR, the history of the chemical moiety can be described by time-dependent pathways. Unlike the static flux methods for path analysis, SOHR includes the explicit time-dependence of pathway probabilities. Using SOHR, the sensitivity of an observable with respect to a kinetic parameter such as a rate coefficient is then analyzed in terms of how that parameter affects the chemical pathway probabilities. This thesis demonstrates that large sensitivities are often associated with rate limiting steps along important chemical pathways or by reactions that control the branching of reactive flux, though they vary with time.;In addition to interpreting chemical kinetics, this thesis studies the practical approach to modeling chemical kinetics without solving conventional mass-action ODEs. An iterative framework was introduced that allows the time-dependent pathway probabilities to be generated from a knowledge of elementary rate coefficients. To avoid the pitfall of integrating over the histories of long paths, we proposed a sector-by-sector strategy that shortens the candidate path without losing numerical accuracy. This method was successfully applied to the model Lotka-Volterra system and to a realistic H2 combustion system.;This thesis culminates with a discussion of the interpretative and predictive applicability of SOHR.

摘要翻译：化学动力学可以看作是相互关联的化学反应的复杂网络，这些网络协同工作以将试剂种类转化为产物种类。该网络通常是时间相关的，对化学物质的非稳态性质有反应。在解释和预测化学动力学方面，化学部分的历史可以发挥至关重要的作用。为了使用时变化学网络研究化学物质的历史，本论文着重于发展化学动力学的历史总和表示法。反应网络的时间依赖性化学的描述由在分子水平上定义的化学途径提供。使用这种方法，通过列举最重要的途径以及随后的化学部分（例如标记的原子）来描述动力学的定量时间演化。导出了路径概率的显式公式，该公式采用时间顺序积上的积分形式。该表达式具有简单且计算效率高的蒙特卡洛表示法，该方法使该方法可应用于广泛的问题。在SOHR中，​​化学部分的历史可以通过时变路径来描述。与用于路径分析的静态通量方法不同，SOHR包括路径概率的显式时间依赖性。使用SOHR，然后根据该参数如何影响化学途径概率来分析相对于动力学参数（例如速率系数）的可观察性灵敏度。本论文表明，大的灵敏度通常与重要化学路径上的速率限制步骤或控制反应性通量分支的反应有关，尽管它们随时间而变化。除了解释化学动力学外，本论文还研究了实用的建模方法化学动力学，而无需解决传统的质量作用ODE。引入了一个迭代框架，该框架允许从基本速率系数的知识中生成与时间有关的路径概率。为了避免在长路径的历史上进行整合的陷阱，我们提出了逐个扇区的策略，该策略可以缩短候选路径而不丢失数值精度。该方法已成功地应用于Lotka-Volterra模型系统和现实的H2燃烧系统。;本文最后对SOHR的解释性和预测性适用性进行了讨论。

著录项

学科：Physical chemistry.

年度：2018

链接：https://www.zhangqiaokeyan.com/academic-degree-foreign_mphd_thesis/02061587986.html

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9.[学位论文]Photochemistry and Kinetic Analysis of Radical Pairs from α-Aryl-Substituted Ketones in Solution and in Nanocrystalline Suspensions

标题翻译:α-芳基取代酮溶液及纳米晶体悬浮酮的自由基对的光化学和动力学分析

著录项

年度：2018

链接：https://www.zhangqiaokeyan.com/academic-degree-foreign_mphd_thesis/02061865074.html

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10.[学位论文]A Kinetic and Mechanistic Study of the Photochemistry of Pyruvic Acid: Implications for the Atmosphere.

标题翻译:丙酮酸光化学的动力学和力学研究：对大气的影响。

著录项

学科：Physical chemistry.;Atmospheric chemistry.

年度：2017

链接：https://www.zhangqiaokeyan.com/academic-degree-foreign_mphd_thesis/0206115027.html