Linearized Boltzmann collision operator for a mixture of monatomic and polyatomic chemically reacting species

IF 1.7 3区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY
Niclas Bernhoff
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引用次数: 0

Abstract

At higher altitudes near space shuttles moving at hypersonic speed the air is excited to high temperatures. Then not only mechanical collisions are affecting the gas flow, but also chemical reactions have an impact on such hypersonic flows. In this work we insert chemical reactions, in form of dissociations and associations, in a model for a mixture of mono- and polyatomic (non-reacting) species. More general chemical reactions, e.g., bimolecular ones, can be obtained by instant combinations of the considered reactions. Polyatomicity is here modelled by a continuous internal energy variable and the evolution of the gas is described by a Boltzmann equation. In the Chapman-Enskog process—and related half-space problems—the linearized Boltzmann collision operator plays a central role. Here we extend some important properties of the linearized operator to the considered model with chemical reactions. A compactness result, that the linearized operator can be decomposed into a sum of a positive multiplication operator—the collision frequency—and a compact integral operator, is obtained. The terms of the integral operator are shown to be (at least) uniform limits of Hilbert-Schmidt integral operators and, thereby, compact operators. Self-adjointness of the linearized operator follows as a direct consequence. Also, bounds on—including coercivity of—the collision frequency is obtained for hard sphere, as well as hard potentials with cutoff, like models. As consequence, Fredholmness as well as the domain of the linearized operator are obtained.

单原子和多原子化学反应混合物的线性化玻尔兹曼碰撞算子
在以高超音速飞行的航天飞机附近的高空,空气被激发到很高的温度。因此,不仅机械碰撞会影响气体流动,化学反应也会对这种高超音速流动产生影响。在这项工作中,我们在单原子和多原子(非反应)物种混合物模型中加入了以解离和结合为形式的化学反应。更一般的化学反应,如双分子反应,可以通过所考虑反应的即时组合来获得。多原子性在这里用连续内能变量建模,气体的演变则用玻尔兹曼方程描述。在查普曼-恩斯科格过程和相关的半空间问题中,线性化波尔兹曼碰撞算子起着核心作用。在此,我们将线性化算子的一些重要特性扩展到所考虑的化学反应模型中。我们得到了一个紧凑性结果,即线性化算子可以分解为一个正乘法算子(碰撞频率)和一个紧凑的积分算子之和。积分算子的项被证明(至少)是希尔伯特-施密特积分算子的均匀极限,因此也是紧凑算子。线性化算子的自相接性是直接结果。此外,还得到了硬球模型和带截止的硬势垒模型的碰撞频率边界(包括碰撞频率的矫顽力)。因此,可以得到线性化算子的弗雷德和域。
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来源期刊
Journal of Mathematical Chemistry
Journal of Mathematical Chemistry 化学-化学综合
CiteScore
3.70
自引率
17.60%
发文量
105
审稿时长
6 months
期刊介绍: The Journal of Mathematical Chemistry (JOMC) publishes original, chemically important mathematical results which use non-routine mathematical methodologies often unfamiliar to the usual audience of mainstream experimental and theoretical chemistry journals. Furthermore JOMC publishes papers on novel applications of more familiar mathematical techniques and analyses of chemical problems which indicate the need for new mathematical approaches. Mathematical chemistry is a truly interdisciplinary subject, a field of rapidly growing importance. As chemistry becomes more and more amenable to mathematically rigorous study, it is likely that chemistry will also become an alert and demanding consumer of new mathematical results. The level of complexity of chemical problems is often very high, and modeling molecular behaviour and chemical reactions does require new mathematical approaches. Chemistry is witnessing an important shift in emphasis: simplistic models are no longer satisfactory, and more detailed mathematical understanding of complex chemical properties and phenomena are required. From theoretical chemistry and quantum chemistry to applied fields such as molecular modeling, drug design, molecular engineering, and the development of supramolecular structures, mathematical chemistry is an important discipline providing both explanations and predictions. JOMC has an important role in advancing chemistry to an era of detailed understanding of molecules and reactions.
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