Mass-Conserved Density Gradient Theory Model for Nucleation Process,Industrial & Engineering Chemistry Research

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Mass-Conserved Density Gradient Theory Model for Nucleation Process
Industrial & Engineering Chemistry Research ( IF 3.8 ) Pub Date : 2018-11-13 , DOI: 10.1021/acs.iecr.8b03389
Xiaoqun Mu ₁ , Florian Frank ₂ , Beatrice Riviere ₃ , Faruk O. Alpak ₄ , Walter G. Chapman ₁

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Modeling droplet nucleation processes requires a molecular-scale approach to describe the interfacial tension (IFT) of spherical interfaces. Density gradient theory (DGT), also referred to as square gradient theory in some publications, has been widely used to compute the IFT of many pure and mixed systems at the molecular scale. However, the application of DGT to droplet interfaces is limited by its setup in open systems in which a stable droplet cannot be achieved. In this paper, we propose a mass-conserved DGT model in a closed system, i.e., with no-flux boundary conditions, where no mass exchange is allowed with the outside environment. As opposed to the traditional approach, this model enforces a canonical ensemble and guarantees energy dissipation. The proposed model has been successfully applied to systems with planar interfaces as well as spherical interfaces, especially for IFT calculation for droplets in the nucleation process. By extending the DGT model from open to closed systems, we demonstrate the potential of DGT as an inhomogeneous model for a wider range of academic and industrial applications.

中文翻译：

成核过程的质量守恒密度梯度理论模型

对液滴成核过程进行建模需要分子尺度的方法来描述球形界面的界面张力（IFT）。密度梯度理论（DGT）在某些出版物中也称为平方梯度理论，已被广泛用于在分子尺度上计算许多纯系统和混合系统的IFT。但是，DGT在液滴接口上的应用受到其在无法获得稳定液滴的开放系统中的设置的限制。在本文中，我们提出了一个封闭系统中的质量守恒DGT模型，即在无通量边界条件下，不允许与外界环境进行质量交换的模型。与传统方法相反，此模型强制执行规范的合奏并保证能量耗散。所提出的模型已经成功地应用于具有平面界面和球形界面的系统，尤其是在成核过程中液滴的IFT计算中。通过将DGT模型从开放系统扩展到封闭系统，我们证明了DGT作为非均质模型的潜力，可用于更广泛的学术和工业应用。

更新日期：2018-11-14

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