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Thermodynamics of droplets under extreme ambient conditions by molecular simulation

通过分子模拟研究极端环境条件下液滴的热力学

基本信息

批准号：
209991509
负责人：
Professor Dr.-Ing. Jadran Vrabec
金额：
--
依托单位：
Fachgebiet Thermodynamik und Thermische Verfahrenstechnik
依托单位国家：
德国
项目类别：
Research Grants
财政年份：
2012
资助国家：
德国
起止时间：
2011-12-31 至 2019-12-31
项目状态：
已结题

来源：
https://gepris.dfg.de/gepris/projekt/209991509?language=en
关键词：
Thermodynamics droplets under extreme ambient

项目摘要

The thermodynamic properties of fluids play a central role in the investigation and description of droplet dynamics under extreme ambient conditions. In contrast to phenomenological models, molecular modeling and simulation has a sound physical basis and is therefore well suited for predictions of such properties under extreme conditions. After setting up molecular force field models for the relevant substances and studying their fluid interface properties under equilibrium conditions in the first funding period, non-equilibrium processes during evaporation are in the focus of this project phase. Thereby, mass transfer depending on driving gradients of temperature, pressure and chemical potential are sampled and compared to classical transport models. Evaporation processes across planar as well as strongly curved interfaces are simulated by massively-parallel molecular dynamics. Extreme conditions, i.e. being close to criticality, are of particular interest. The simulations will be carried out under stationary, quasi-stationary and instationary boundary conditions, which will allow for the identification of methodological advantages and disadvantages, depending on the scenario. Next to the evaporation of pure real fluids, such as oxygen, acetone and water, also their mixtures will be studied. Moreover, model systems will be considered that can be defined such that assumptions on "ideality", commonly made in classical transport models, are strictly fulfilled.

流体的热力学性质在极端环境条件下液滴动力学的研究和描述中起着核心作用。与唯象模型相比，分子建模和模拟具有良好的物理基础，因此非常适合在极端条件下预测这些性质。在第一个供资期为有关物质建立了分子力场模型并研究了它们在平衡条件下的流体界面特性之后，蒸发过程中的非平衡过程是本项目阶段的重点。因此，质量传递取决于驱动梯度的温度，压力和化学势的采样和比较经典的运输模型。通过平面以及强烈弯曲的界面蒸发过程模拟的平行的分子动力学。极端条件，即接近临界，是特别感兴趣的。模拟将在静止、准静止和非静止边界条件下进行，这将使人们能够根据设想情况确定方法的优缺点。除了纯真实的流体，如氧气、丙酮和水的蒸发，还将研究它们的混合物。此外，模型系统将被认为可以被定义，以使“理想”的假设，通常在经典的运输模型，严格履行。