2011-08-012024-05-17https://scholars.lib.ntu.edu.tw/handle/123456789/681674摘要：快速估算流體性質的技術在現代化工程序的的開發扮演關鍵性的角色。目前世界面臨的主要問題，如尋找冷媒替代物、高效能吸收二氧化碳之媒介、具有特定生物活性的藥品等，都能因在實驗之前預先估算出物質的關鍵性質而受惠。然而，現有方法在預測新化學藥品物性的能力，往往因無法取得所需參數或是需要冗長的計算時間，因而顯得非常局限。在此三年的計畫，我們將延伸在我們實驗室自行開發的 PR+COSMOSAC 模型，將之應用在複雜的流體性質預測上。在我們過去的研究已證明，PR+COSMOSAC模型能夠準確的預測出純流體的性質(包括蒸氣壓、臨界性質等)，以及混和物的各種相行為(包括汽液、液液、及固液相平衡等)。此模型能夠快速地(在個人電腦僅需不到1毫秒的時間)預測各種物性，因此特別適合用來做分子設計。運用此模型，我們在2008年第五屆工業流體性質國際預測競賽中獲得冠軍，也證明我們自行開發出來的方法，已達國際最高水準，受到國際研究者肯定。我們希望透過此計畫，能夠進一步改良PR+COSMOSAC模型，使之能夠應用於具有結構多樣性的巨分子，如高分子及蛋白質等。我們將開法處理分子異構物的關鍵技術，使PR+COSMOSAC模型能夠用來快速篩選如藥物分子、特用化學品、及功能性化學品等複雜的問題上，並開啟以分子結構進行分子設計的新契機。<br> Abstract: The rapid estimation of fluid properties is a critical technology in the development of modern chemical processes. The search for refrigerants substituents, medium for CO2 absorption with high capacity, new drugs with desired biological activities all benefit from a priori estimation of the thermophysical properties of new chemicals. To this end, conventional approaches are limited either by the need of the parameters that are often not available, or by the need of the long simulation time that makes it impossible for structure screening. In this three-year project, we propose to extend the PR+COSMOSAC equation of state, which is developed solely by our research team, to complex fluid systems. It has been shown that PR+COSMOSAC EOS can provide reliable pure fluid properties (such as the vapor pressure, the critical properties, etc.) and many types of fluid phase equilibria (vapor-liquid, liquid-liquid, solid-liquid, etc.) of mixture fluids accurately. This method provides fast prediction of properties (within millisconds on modern PC) and thus is an ideal tool for molecular design. The superiority of this method over the existing ones was demonstrated by the Championship own in the 5th Industrial Fluid Property Simulation Challenge. Here we propose an extension of the model to handle conformationally flexible molecules, such as polymers and proteins. The success of the proposed project would allow a rapid screening of candidate compounds in in areas such as drug discovery, fine and specialty chemicals, and functional materials, and therefore, opening up new opportunities in molecular design with a full atomistic resolution.分子設計結構篩選物性預測相平衡巨分子molecular designstructural screeningproperty predictionphase equilibriamacromolecules