臺灣博碩士論文加值系統

本研究藉兩片石墨片所限制之空間為系統空間，CO2分子置於系統內部，然後改變5個不同表面能(ε*=1、1.58、2.24、3.16、4.47)、3個不同溫度(240K、260K、280K)、3個不同密度(ρ*=0.293、0.39、0.44)參數來作模擬，發現表面能提升到ε*=4.47，最低溫240K，最高密度ρ*=0.44可以產生較多的液體分子，了解整個系統的吸附情形主要是受邊界之吸附能，溫度之逃脫能以及密度改變產生壓縮效應之影響，另外再與金屬鍵鉑邊界來作交叉比較。
同樣得到結果可發現，Τ*越大動能越大，在物理上代表逃脫力越大，分子愈易趨向氣體分子，而ε*愈大，其邊界吸附力愈強，分子愈易冷凝成液體分子，故兩者之相對比較平衡下為其相變化之狀態。
提高表面能、降低溫度、增加密度皆可以使系統液體分子的數目增加，但在低溫會發生吸附之不均勻性，而比較共價鍵石墨片與金屬鍵Pt吸附之能力，比較在280K，石墨片在ε*=1時表面能為1.11×10-21J，而鉑板在ε*=2.24時表面能為2.13×10-21J，雖然鉑板表面能較大，但是石墨片系統液體分子卻是高於鉑板的，並且鉑邊界液體分子要超過石墨片必須增加表面能至ε*=2.24，這顯示了石墨的排列結構對於物理吸附上的優勢。

This study puts CO2 in the system which affiliation two piece of flake graphite limit. To change 5 kind of surface energy (ε*=1、1.58、2.24、3.16、4.47),3 kind of temperature(240K、260K、280K) and 3 kind of density(ρ*=0.293、0.39、0.44). The results show that more CO2 change liquid from gas in surface energy is 4.47,the lowest temperature is 240K, and the highest density is 0.44. In this system, the adsorption is controlled by adsorptive energy at boundary, escaptive energy of temperature, and variation of density. We also puts CO2 in two piece of Pt limit to compare different between graphite and Pt. The results show that kinetic energy was increased with Τ*.

授權書
審定書
以分子動力學模擬二氧化碳在石墨片與鉑邊界之吸附現象 I
摘要 i
ABSTRACT ii
誌謝 iii
目錄 iv
表目錄 vii
圖目錄 viii
第一章 緒論 1
1.1前言 1
1.2研究目的與動機 2
1.3研究理論的選擇 3
1.4文獻回顧 4
1.4.1 相關模擬分析 4
1.4.2 關於ECBM 6
1.5論文架構 7
第二章 基礎理論 12
2.1吸附現象 12
2.2分子模擬簡介 12
2.3系統能量定義 13
2.4 溫度與動能關係 14
2.5 運動方程式 14
2.6 原子間的位能勢 15
2.6.1決定Lennard-Jones勢能參數 15
2.6.2 CO2分子間與CO2分子與碳的位能勢 16
2.6.3 Pt與CO2的位勢能 16
2.6.4碳原子間的位能勢 17
第三章 研究方法 23
3.1 模型設定 23
3.1.1低壓模型 23
3.1.1高壓模型 24
3.2表面改質的方法 25
3.3系統密度溫度改變方法 25
3.4模擬流程 26
3.5電腦數值計算技巧 26
3.5.1週期性邊界條件 26
3.5.2溫度與速度修正 27
3.5.3 Verlet積分方程 28
3.5.4 截斷半徑（Cut-Off radius（rc）） 29
3.5.5 Verlet列表法 29
3.5.6 無因次化 29
3.5.7 物理特性分析----徑向分佈函數 30
第四章 結果與討論 47
4.1探討Pt邊界內固定ρ*、T*改變ε*對系統之影響 47
4.1.1CO2在溫度T3*=1.21(T=280K)、ρ1*=0.293(N=216顆)下 48
4.1.2 CO2在溫度T1*=0.93(240K)、ρ1*=0.293(N=216顆)下 48
4.2探討石墨片內固定ρ*、T*改變ε*對系統之影響 49
4.2.1 CO2在溫度T3*=1.21(280K)、ρ1*=0.293(N=216顆)下 49
4.2.2 CO2在溫度T1*=(240K)、ρ1*=0.293(N=216顆)下 49
4.3探討Pt邊界內固定T*、ε*改變ρ*對系統之影響 50
4.4探討石墨片內固定T*、ε*改變ρ*對系統之影響 50
4.5探討鉑邊界內固定ρ*、ε*改變T*對系統之影響 51
4.6探討石墨片內固定ρ*、ε*改變T*對系統之影響 51
第五章 結論 74
5.1 結果討論 74
5.2 未來展望 75
參考文獻 76
附錄A 本研究預定之模擬項目及結果 80
附錄B Radius DistributionFunction推導 81
符號彙表 84

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