固体表面吸附颗粒系统中的流体动力波动、扩散和相关函数

IF 2.1 4区 化学 Q3 CHEMISTRY, PHYSICAL Surface Science Pub Date : 2024-04-20 DOI:10.1016/j.susc.2024.122501
Alexander Tarasenko
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引用次数: 0

摘要

我们详细推导了描述吸附在均质晶格上的颗粒覆盖面流体动力波动演变的方程。利用非平衡统计算子的方法,我们将控制单个粒子行为的平衡方程简化为扩散方程。在宏观层面上,该方程描述了流体动力覆盖波动接近平衡的过程。我们得到了费克扩散率和昂萨格现象系数的分析表达式。这些表达式的推导考虑了粒子之间的横向相互作用。它们是热力学量的简单函数--热力学势在其参数上的导数。传输系数准确地描述了整个覆盖区域和广泛的横向相互作用中波动的发展。我们介绍了晶格气体系统波动理论的基础知识。在计算波动的相关函数和频谱密度时,我们使用了朗格文方法和矩法。两种独立计算所得到的扩散系数分析表达式的精确吻合,直接证明了 Chumak 和 Tarasenko(1980 年)所开发方法的准确性。
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Hydrodynamic fluctuations, diffusion and correlation functions in systems of particles adsorbed on solid surfaces

We present the detailed derivation of the equations describing the evolution of the hydrodynamic fluctuations of the coverage of particles adsorbed on homogeneous lattices. Using the method of the non-equilibrium statistical operator, we reduce the balance equation governing the behavior of the individual particles to the diffusion equation. On a macroscopic level, this equation describes the approach to equilibrium of the hydrodynamic coverage fluctuations. We obtain the analytical expressions for the Fickian diffusivity and Onsager phenomenological coefficient. These expressions are derived with account of the lateral interaction between the particles. They are simple functions of the thermodynamic quantities — derivatives of the thermodynamic potential over its arguments. The transport coefficients accurately describe the development of fluctuations in the entire coverage region and in the wide range of lateral interactions. We presented an elementary introduction to the theory of fluctuations in the lattice gas systems. For calculations of the correlation function and spectral density of fluctuations, we use the Langevin approach and the method of moments. The exact coincidence of the analytical expressions for the diffusion coefficients obtained by the two independent calculations is the direct proof of the accuracy of the approach developed in Chumak and Tarasenko (1980).

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来源期刊
Surface Science
Surface Science 化学-物理:凝聚态物理
CiteScore
3.30
自引率
5.30%
发文量
137
审稿时长
25 days
期刊介绍: Surface Science is devoted to elucidating the fundamental aspects of chemistry and physics occurring at a wide range of surfaces and interfaces and to disseminating this knowledge fast. The journal welcomes a broad spectrum of topics, including but not limited to: • model systems (e.g. in Ultra High Vacuum) under well-controlled reactive conditions • nanoscale science and engineering, including manipulation of matter at the atomic/molecular scale and assembly phenomena • reactivity of surfaces as related to various applied areas including heterogeneous catalysis, chemistry at electrified interfaces, and semiconductors functionalization • phenomena at interfaces relevant to energy storage and conversion, and fuels production and utilization • surface reactivity for environmental protection and pollution remediation • interactions at surfaces of soft matter, including polymers and biomaterials. Both experimental and theoretical work, including modeling, is within the scope of the journal. Work published in Surface Science reaches a wide readership, from chemistry and physics to biology and materials science and engineering, providing an excellent forum for cross-fertilization of ideas and broad dissemination of scientific discoveries.
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