论文标题
clapeyron.jl：一种可扩展的开源流体 - 热动力学工具包
Clapeyron.jl: An extensible, open-source fluid-thermodynamics toolkit
论文作者
论文摘要
当表征复杂系统，尤其是天然气，电解质，聚合物，药物和生物系统时，热力学模型通常至关重要。但是，从历史上看，它们的实现是笨拙且繁琐的，因此，唯一可用的选择是黑盒商业工具。在本文中，我们介绍了Clapeyron.jl：开源流体 - 热动力学工具包的开创性尝试，以构建和利用热力学模型。该工具包是建立在朱莉娅（Julia）的现代语言中的，该语言是科学计算，以其易用性，可扩展性和对可区分编程的一流支持而闻名。目前，我们比可用的任何软件包都支持更多的模型，包括标准立方（SRK，PR，PSRK等），Activity-Coefforice（NRTL，UNIFAC等），基于COSMO的saft和古老的SAFT方程。所支持的属性估计方法是广泛的，包括批量，VLE，LLE，VLLE和关键属性。对于Clapeyron.jl，研究人员和爱好者都将能够专注于应用程序，而不必担心实施。
Thermodynamic models are often vital when characterising complex systems, particularly natural gas, electrolyte, polymer, pharmaceutical and biological systems. However, their implementations have historically been abstruse and cumbersome, and as such, the only options available were black-box commercial tools. In this article, we present Clapeyron.jl: a pioneering attempt at an open-source fluid-thermodynamics toolkit to build and make use of thermodynamic models. This toolkit is built in Julia, a modern language for scientific computing known for its ease of use, extensibility, and first-class support for differentiable programming. We currently support more models than any package available, including standard cubic (SRK, PR, PSRK, etc.), activity-coefficient (NRTL, UNIFAC, etc.), COSMO-based, and the venerable SAFT equations. The property-estimation methods supported are extensive, including bulk, VLE, LLE, VLLE and critical properties. With Clapeyron.jl, researchers and enthusiasts alike will be able to focus on the application and worry less about the implementation.
