In this work, a methodology is established to manage and use, in a more rigorous way, the experimental information that reflects the thermodynamic–mathematical behavior of dissolutions. The management of experimental information is carried out with an application on binaries of esters and alkanes which is useful in any other case. Specifically, for this work a new real database (of several properties under different conditions) is generated for eight binaries formed by four alkanoates, with a carbon number number ≥ 4, and two alkanes C₆ and C₈. A sequence of operations is proposed, ranging from experimentation to simulation, with two highly relevant intermediate stages, modeling↔verification of the quality of data, whose impact on the simulation is evaluated. The experimental contribution of some properties v^E, c_P^E, h^E, g^E, gives rise to two very important operations, such as the combined modeling of the properties, taking into account the thermodynamic formalism, and the verification of the vapor–liquid equilibrium (VLE) data. For the latter process, the methodology designed in a previous work ( J. Chem. Thermodyn. 2017, 105, 385) is put into practice, as well as a new method, rigorous under a thermodynamic–mathematical point of view, in which the modeling of properties is considered. The binomial model-consistency test is generated as a strategic stage to define the quality of the data. To achieve an accurate modeling in the multifunctional correlation that is proposed, two procedures are adopted: (a), step-by-step (SSO), according to the inverse order of the derivation of the Gibbs function, and another (b), by multiobjective optimization (MOO). The parametrization obtained by the latter is implemented in the commercial software of Aspen-Plus to design a rectification operation to purify the compounds of one of the studied systems, comparing the results with those that the simulator emits with the information estimated by UNIFAC.

中文翻译：

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通过实验信息，检查建模和仿真将热力学数据管理策略应用于酯和烷烃形成的系统的实际案例

在这项工作中，建立了一种方法，以更严格的方式来管理和使用反映溶解的热力学-数学行为的实验信息。实验信息的管理是通过在酯和烷烃的二元化合物上进行的应用程序进行的，该应用程序在任何其他情况下都非常有用。具体来说，对于这项工作，针对由四个链烷酸酯（碳原子数≥4以及两个烷烃C ₆和C ₈）形成的八个二元数据库生成了一个新的真实数据库（具有在不同条件下的多个特性）。。提出了一系列从实验到仿真的操作序列，包括两个高度相关的中间阶段，即模型验证，数据质量验证，以评估其对仿真的影响。v ^E，c _P ^E，h ^E，g ^E的某些性质的实验贡献引起了两个非常重要的操作，例如，考虑热力学形式论的性质的组合建模以及对蒸汽的验证–液体平衡（VLE）数据。对于后面的过程，该方法是先前工作中设计的方法（J. Chem。Thermodyn。 2017年， 105， 在热力学-数学观点的严格要求下，第385章）以及一种新方法被付诸实践，其中考虑了特性建模。生成二项式模型一致性测试是定义数据质量的战略阶段。为了在建议的多功能相关中实现准确的建模，采用了两个过程：（a），根据Gibbs函数推导的反序的逐步（SSO）和另一个（b），通过多目标优化（MOO）。后者获得的参数化功能可在Aspen-Plus的商业软件中实现，以设计一种精馏操作以纯化所研究系统之一的化合物，并将结果与​​模拟器所发射的结果与UNIFAC估计的信息进行比较。