• 作者： Lee, Lloyd L.
• 中文摘要： 對液態理論而言, 非均勻單體直接迴歸函數扮演重要的角色, 它並被解釋為非均勻的化學勢。藉著它與化學勢分佈理論之關係, 本文證明它乃是吸附研究上傳統密度函數解釋方法之基礎。本文也解釋了在 N 分子系統中空洞分佈之概率, 導出了軟球及硬球模式之零分離理論, 此結果並可引伸至極性及多原子分子之混合物系統。本文更引用了化學勢之函數展開, 求得 bridge函數之積分表示方法。本文並推算出一些梯度理論的正確解法。經由零分離理論與電腦模擬計算, 本文檢驗了 RHNC 方程式並獲致滿意之結果。
• 英文摘要： The nonuniform singlet direct correlation function plays an important role in the theories of liquids. It is interpreted as the nonuniform chemical potential. By capitalizing on its connection to the potential distribution theorem, we show that it is at the basis of the conventional density functional approach in adsorption studies. Since the direct correlation functional is related to the cavity correlation function, y(r/sub 0/,r/sub 1/), we obtain the coincidence value of y(0) by the potential distribution of test particles and by interpreting the probability distributions of cavities in an N-body system. We derive the zero separation theorems for "soft" spheres, as well as for hard sphere. The two results are not equivalent. The potential distribution in the soft sphere case involves cavity centers interacting with forces double the strengths of the bulk molecules. The results are generalized to mixtures, polar and polyatomic molecules. Furthermore, by using functional expansions of the chemical potential, we derive a convolution integral representation of the bridge function. A number of exact gradient theorems are derived for the cavity correlation function in a uniform fluid based on the BBGKY and WLMB hierarchies. The connection of the zero-separation theorems to computer simulation is used to test the reference hypernetted chain (RHNC) equation. Close agreement is obtained.
• 中文關鍵字： 吸附; 分子理論; 直接相關函數; 零分離理論; 空洞相關函數; 電腦模擬
• 英文關鍵字： Adsorption; Molecular Theory; Direct Correlation Function; Zero-Separation Theorem; Cavity Correlation Function; Computer Simulation