A novel adaptive refined grid search strategy is developed for representative characterization of process feasible region boundaries and accurate estimation of its hypervolume. In particular, a linked list data structure adopted from the field of computer science is used to maintain the grid connectivity information. A uniform perturbation scheme is used to refine the search only near the boundaries. The volumetric flexibility index (FI_V) is calculated directly from a summation of feasible hypercubes in the grid, without the need to apply shape reconstruction techniques. The proposed adaptive grid search strategy can capture complex region shapes with reduced sampling costs and without randomness, increasing reproducibility. Operational flexibility is optimized traditionally at a process scale. A case study on refrigerant selection is presented to demonstrate that the developed strategy can be combined within a computer-aided molecular design framework for operational flexibility optimization at the molecular scale.

中文翻译：

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一种用于评估操作灵活性和制冷剂选择应用的自适应精细网格搜索策略

一种新颖的自适应细化网格搜索策略被开发用于过程可行区域边界的代表性表征和其超体积的准确估计。特别是，采用计算机科学领域的链表数据结构来维护网格连通性信息。统一扰动方案用于仅在边界附近细化搜索。体积柔度指数（FI _V) 直接从网格中可行超立方体的总和计算，无需应用形状重建技术。所提出的自适应网格搜索策略可以以降低的采样成本和无随机性来捕获复杂的区域形状，从而提高可重复性。传统上，操作灵活性是在流程规模上进行优化的。提出了一个关于制冷剂选择的案例研究，以证明所开发的策略可以结合在计算机辅助分子设计框架内，以在分子尺度上优化操作灵活性。