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Fluctuating hydrodynamics of reactive liquid mixtures

机译：反应性液体混合物的波动流体动力学

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Fluctuating hydrodynamics (FHD) provides a framework for modeling microscopic fluctuations in a manner consistent with statistical mechanics and nonequilibrium thermodynamics. This paper presents an FHD formulation for isothermal reactive incompressible liquid mixtures with stochastic chemistry. Fluctuating multispecies mass diffusion is formulated using a Maxwell-Stefan description without assuming a dilute solution, and momentum dynamics is described by a stochastic Navier-Stokes equation for the fluid velocity. We consider a thermodynamically consistent generalization for the law of mass action for non-dilute mixtures and use it in the chemical master equation (CME) to model reactions as a Poisson process. The FHD approach provides remarkable computational efficiency over traditional reaction-diffusion master equation methods when the number of reactive molecules is large, while also retaining accuracy even when there are as few as ten reactive molecules per hydrodynamic cell. We present a numerical algorithm to solve the coupled FHD and CME equations and validate it on both equilibrium and nonequilibrium problems. We simulate a diffusively driven gravitational instability in the presence of an acid-base neutralization reaction, starting from a perfectly flat interface. We demonstrate that the coupling between velocity and concentration fluctuations dominates the initial growth of the instability. Published by AIP Publishing.
机译：波动流体动力学（FHD）提供了一种用于以统计力学和非Quizibibrimics的方式建模微观波动的框架。本文介绍了具有随机化学的等温反应增强液体混合物的FHD配方。使用Maxwell-Stefan描述配制波动的多数大众扩散，而不假设稀释溶液，并且通过用于流体速度的随机Navier-Stokes方程描述动量动态。我们考虑对非稀释混合物的大规模作用定律进行热力学，在化学母体方程（CME）中使用它以将反应作为泊松过程。当反应性分子的数量大时，FHD方法提供了传统的反应扩散母部方程方法的显着计算效率，同时即使在每个流体动力学细胞的10个反应性分子中也保持精度。我们介绍了一种解决耦合的FHD和CME方程的数值算法，并在均衡和非醌问题上验证。从完全平坦的界面开始，我们在酸碱中和反应存在下模拟扩散的重力不稳定。我们证明速度和浓度波动之间的耦合主要是不稳定性的初始生长。通过AIP发布发布。

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