二氧化碳捕捉的分子動力學計算

Abstract

CO2 的回收和再利用是減緩全球變暖的關鍵。孔洞有機聚合物被認為是能加強 CO2 再循環技術的有前途的材料之一。我們進行了第一原理模擬，以苯環衍生物的各種模型比較取代基效應與CO2，N2和H2結合能，其中以 R-NH2 以及 R-COOH 為最佳官能化候選物。我們隨後開發了力場參數來模擬CO2 / PMBE ，CO2 / PMBA 和 CO2 / PMBOA 系統，以了解這些多孔材料對CO2 捕獲的方式為何，結果我們發現了當PMBOA 和PMBA 與 CO2 作用時發生了動能傳遞的現象，並且CO2 進入相轉換的溫度也以 PMBOA > PMBA > PMBE 的順序發生，證實官能基的修飾能加強材料對於 CO2 的吸附性。The recycling and reuse of CO2 is the key to slowing global warming. Porous organic polymers are considered to be one of the promising materials for enhanced CO2 recycling technology. We performed a first-principle simulation to compare the model of various benzene ring derivatives with the substituent effects in the adsorption energies of CO2, N2 and H2. Among them, R-NH2 and R-COOH are the best functionalization candidates. Next, we developed force field parameters to simulate the CO2 / PMBE , CO2 / PMBA and CO2 / PMBOA systems to understand how these porous materials capture CO2. As a result, we found that kinetic energy transfer occurs when PMBOA and PMBA interact with CO2, and the temperature at which CO2 enters phase transition is in the order of PMBOA > PMBA > PMBE. It was confirmed that the modification of the functional group can enhance the CO2 absorption of materials