this study considers the high-pressure behavior of thymol + carvone Natural Deep Eutectic Solvent using a combined experimental and computational approach. Experimentally, PVT (pressure – volume/density - temperature) measurements were conducted to characterize the fluid volumetric behavior as well as compressibility and internal pressure, which are directly related with hydrogen bonding and nanoscopic structuring. Likewise, these measurements provide crucial insights into the thermodynamic properties of the considered fluid under high pressure, which is pivotal for scaling up and process design for high pressure operations. Computationally, the PC-SAFT equation of state was employed to predict phase equilibria and PVT behavior, Machine Learning for density predictions, while Density Functional Theory and Classical Molecular Dynamics simulations were considered for the structural and dynamic characterization. These simulations provides insights into the electronic structure, intermolecular interactions (hydrogen bonding), liquid structuring and they unveil the pressure's impact on microscopic interactions, structural organization, and transport properties. This comprehensive investigation aims to shed light on the behavior under high pressure, facilitating their optimization for applications in chemical processing, energy storage, and materials science.

中文翻译：

---

揭示百里香酚 + 香芹酮 NADES 的高压行为：一种结合实验-计算的方法


本研究使用实验和计算相结合的方法考虑了百里香酚 + 香芹酮天然深共熔溶剂的高压行为。在实验中，进行了 PVT（压力 - 体积/密度 - 温度）测量以表征流体体积行为以及压缩性和内部压力，这与氢键和纳米级结构直接相关。同样，这些测量为所考虑的流体在高压下的热力学特性提供了重要的见解，这对于高压操作的放大和工艺设计至关重要。在计算方面，采用 PC-SAFT 状态方程来预测相位平衡和 PVT 行为，机器学习用于密度预测，而密度泛函理论和经典分子动力学模拟则用于结构和动力学表征。这些模拟提供了对电子结构、分子间相互作用（氢键）、液体结构的见解，并揭示了压力对微观相互作用、结构组织和传输特性的影响。这项全面的研究旨在阐明高压下的行为，促进它们在化学加工、储能和材料科学中的应用进行优化。