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題名 | Behavior of Water Molecules Confined between Parallel Au Plates=侷限於平行金基板間水分子行為之研究 |
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作者 | 廖明亮; 簡富彥; 朱訓鵬; 林振森; 林詠勝; 李玟頡; | 書刊名 | 航空技術學院學報 |
卷期 | 5:1 民95.08 |
頁次 | 頁169-181 |
分類號 | 440.13 |
關鍵詞 | 分子動力學模擬; 侷限水分子; 奈米間距; 自擴散係數; 晶格結構; Molecular dynamics simulation; Confined water molecules; Nanoscale gap; Self-diffusion coefficient; Lattice structure; |
語文 | 英文(English) |
中文摘要 | Molecular dynamics simulation is utilized to investigate the behavior of water molecules confined between two Au plates with a gap size of 10.2 Å for three different lattice structures, (100), (110), and (111). For the structural properties of the confined water molecules, the simulation results indicate that the arrangements of the water molecules are dependent on Au plate surface structures. Owing to insufficient space between the two plates, a gap size of 10.2 Å supports three layers of water molecular, i.e., two adsorbed layers and one central layer. The adsorption of the plate creates flat water layers in the proximity of each plate surface for the (100) and (111) cases, but wave-like water layer for the Au (110) plate. The absorbed water layer is the most close to plate surface for the (110) lattice structure. In the central area of the gap, most water molecules lie flat between the (100) or (111) plates, but arrange randomly orientation for the (110) case. Moreover, for the dynamic properties of the confined water molecules, the self-diffusion coefficient in the z-direction for the (110) case is the largest, meanwhile, the water molecules have a greater ability to diffuse in the x-y plane for the (100) case. |
英文摘要 | 本文是以分子動力學模擬的方法來研究侷限於兩平行金基板間(間距為10.2 Å,屬於奈米間距)水分子之行為特性。文中探討之兩平行金基板其晶格結構之型態計有 (100)、(110) 與 (111) 等三種不同晶格排列之結構型態。本文即研究水分子在此三種不同晶格排列之平行金基板間,侷限效應(confinement effects)對水分子行為之影響。由本研究之結果可知,在侷限水分子之結構特性方面,由於兩平行金基板之間距極小,已達奈米尺度,因此水分子會受到奈米侷限效應之影響而呈現有明顯三層之排列分布,其中兩層為鄰近金基板之吸附層,而中間區域則屬於中間層。而各層中水分子之排列分布與兩平行金基板之結構型態有關。對於(100)或(111)晶格排列之兩平行金基板而言,吸附層中貼近基板表面之水分子呈現平坦之排列分布,然而對於 (110) 晶格排列之兩平行金基板而言,吸附層中貼近基板表面之水分子則呈現波浪狀之排列分布,並且為三種不同晶格排列之平行金基板中最貼近基板者。此外,對於(100)或(111)晶格排列之兩平行金基板而言,中間層之水分子呈現平行於基板表面之排列,但對於 (110) 晶格排列之兩平行金基板而言,中間層之水分子則呈現隨意方向之排列方式。在侷限水分子之動態特性方面,對於 (110) 晶格排列之兩平行金基板而言,其水分子在z方向具有最大之自擴散係數(self-diffusion coefficient),然而在x-y平面方向之自擴散係數則以 (100) 晶格排列之兩平行金基板間之水分子為最大。 |
本系統之摘要資訊系依該期刊論文摘要之資訊為主。