Multiscale-computational-chemistry (MSCC) simulations are employed—bridging quantum chemistry, coarse-grained dissipative particle dynamics (DPD), and molecular dynamics (MD)—to derive solubility and diffusivity of dibutylamine (DBA)—a residual moiety in commercially available poly(phenylene ether) (PPE) resins—in PPE and food simulants. Coarse-grained DPD simulations are used for computationally inexpensive and faster equilibration of high-molecular-weight PPE chains, with a final MD step to estimate mean squared displacement (diffusivity) of DBA in PPE. State-of-the-art algorithms involving quasichemical methods and thermodynamic-integration in DPD are employed to estimate solubility of DBA in various mediums. Such approaches are not hitherto widely employed for polymers. The constants derived using MSCC approaches, implemented in CULGI, a commercially available tool, are used as inputs for estimating migration of DBA from PPE into food simulants using a commercial migration-estimation software AKTS-SML. The migration estimates from AKTS-SML simulations, using parameters derived from MSCC, as well as those derived from in-built thermodynamic models (Piringer, Brandsch) are compared with experimentally measured migration.

中文翻译：

---

一种通过聚苯醚估算大渗透物渗透率和迁移的多尺度方法

采用多尺度计算化学 (MSCC) 模拟——桥接量子化学、粗粒耗散粒子动力学 (DPD) 和分子动力学 (MD)——推导出二丁胺 (DBA) 的溶解度和扩散率——一种市售的残留部分聚苯醚 (PPE) 树脂——在 PPE 和食品模拟物中。粗粒度 DPD 模拟用于计算成本低廉且速度更快的高分子量 PPE 链的平衡，最后的 MD 步骤用于估计 PPE 中 DBA 的均方位移（扩散率）。最先进的算法涉及 DPD 中的准化学方法和热力学积分，用于估计 DBA 在各种介质中的溶解度。迄今为止，此类方法并未广泛用于聚合物。使用 MSCC 方法导出的常数，在 CULGI 中实现，一种商业上可用的工具，用作使用商业迁移估计软件 AKTS-SML 估计 DBA 从 PPE 迁移到食品模拟物的输入。AKTS-SML 模拟的迁移估计值，使用源自 MSCC 的参数，以及源自内置热力学模型（Piringer，Brandsch）的参数，与实验测量的迁移进行比较。