2018-06-012024-05-18https://scholars.lib.ntu.edu.tw/handle/123456789/699726摘要：本子計畫將結合動態密度泛函理論與耗散粒子動力模擬，以預測薄膜結構與表面化學性質對過濾與蒸餾之影響。動態密度泛函理論可以初步評估系統在準平衡態的結構，而耗散粒子動力模擬可有效率地預測分子之輸送性質。在結合此兩種理論方法的長處後，我們期望此研究可透過連結實驗觀測與分子間之作用機制，進一步引導功能性薄膜的設計。<br> Abstract: A tailored design for aim-specific nanofiltration requires fundamental understandings in both macroscopic and microscopic perspectives. Combining the field-theoretic dynamical density-functional theory (DDFT) and the mesoscopic dissipative particle dynamics (DPD) simulations, this subproject aims to devise a versatile modeling framework which makes fast predictions for distillation/filtration efficiency of any given membrane and related pore structure and surface chemistry. DDFT allows for a fast, direct determination of the system energetics at quasi-equilibrium, while DPD modeling dictates the molecular transport dynamics at a manageable computational cost. Therefore, we expect that this subproject may bridge the gap between experimental observations and physiochemical processes on the molecular level, and the gained knowledge may guide the future membrane design.密度泛函理論耗散粒子動力學薄膜Density functional theoryDissipative particle dynamicsMembrane