The density functional theory (DFT) has been applied to describe confined fluids with great success in the literature. However, the usual numerical methods to solve the Euler–Lagrange equations of the grand potential functional are inefficient, finding local minimum and making the convergence very costly for systems with high complexity. Therefore, we present new numerical methods to accelerate the search of equilibrium density distributions of confined fluids, making it possible to find the DFT solutions directly, even when the system is inside the hysteresis region (more than one local minimum) of a sorption isotherm. Here, we use the PC-SAFT-DFT to describe the confinement of simple molecules, molecules with chain effects, and mixtures. We show that the present methodology is convenient to describe the phase diagrams of confined fluids.

密度泛函理论 (DFT) 已被应用于描述受限流体，并在文献中取得了巨大成功。然而，求解大势函数的欧拉-拉格朗日方程的常用数值方法效率低下，寻找局部最小值并使高复杂度系统的收敛成本非常高。因此，我们提出了新的数值方法来加速搜索受限流体的平衡密度分布，从而可以直接找到 DFT 解，即使系统位于吸附等温线的滞后区域（超过一个局部最小值）内。在这里，我们使用 PC-SAFT-DFT 来描述简单分子、具有链效应的分子和混合物的限制。我们表明，本方法可以方便地描述受限流体的相图。