由於膠體微粒於固液界面的吸附行為可應用在蛋白質於生醫材料表面的吸附以評估生醫材料的血液相容性及生物晶片表面生物分子的固定化等生醫方面應用，可提供為設計生醫材料及生物晶片的相關準則，極具研究價值。因此，有關膠體微粒於固液界面間微觀行為研究愈來愈受到重視。但固液界面間粒子的吸附行為極為複雜，除了受到吸附界面間各種表面力量的影響外，界面系統中懸浮粒子的內在交互作用、溶液電解質濃度等內外因素所造成的影響亦必須考量。但過去對此複雜界面行為的研究甚少，且以實驗為主，藉由多次實驗測量的結果建立等溫吸附曲線來預估膠體微粒於固液界面的吸附量，此方法步驟繁瑣又難精確。鑑此，本研究乃針對影響膠體微粒於固液界面吸附的各項因素作深入的探討，以建構一個以分子力學微觀模型為基礎並整合內外在因素之固液界面吸附理論模型。
本研究首先利用分子力學微觀模擬推估表面覆蓋率等界面吸附參數，並探討影響固液界面吸附之內外在因素，包括固液界面間電雙層靜電作用能、波爾斥能等內在因素及溶液離子強度、pH值等外在因素對界面吸附的影響，由分子間內在交互作用推估吸附自由能，以吸附自由能及熱力學基本定律推估吸附焓、熵及反應平衡常數等熱力參數。最後整合界面吸附影響因素及相關參數建構完整的固液界面吸附理論模型，並將此理論模型電腦化，以系統化快速的方法估算固液界面動態吸附量及飽和吸附量。為印證本文理論之可行性及相較於傳統吸附理論模型具更精確的預估能力，將本文理論模擬結果與傳統吸附理論模擬結果及文獻實驗資料進行比對，並以比對印證後可靠之模型進行生醫材料血液相容性預估及生物晶片雜交效率之改善等應用。
界面吸附參數的取得，若採用本文所提分子動力模擬方法進行推估，可改善現有繁瑣耗時的多次量測取平均值之方式，此外，由本文所建構的固液界面吸附理論估算值與傳統吸附理論估算值及文獻實驗資料值相互比對的結果，發現與傳統理論相較本文所建構理論之精確度約改善了八個百分點，達到工程可接受範圍內(6.44%)，證實本文理論可精確預估粒子於固液界面間的吸附行為。而由生醫材料植入人體後血栓現象之預估及生物晶片反應界面生物分子雜交及檢測效率之提高等兩項應用，證實本文所提理論模型具有實用性。

Adsorption process for solid-liquid interface association is commonly used in many industrial and medical procedure, for example: coating of photography negative or magnetic film, adsorption of protein layer for biomaterials, and adhesion of probe molecule for biochip technology. Because the stability of suspensive micro-particles adsorbed onto the surface of object plays a significant role in determining product quality, researches making the adsorption process for solid-liquid interface more efficiently are worthful greatly. Up to now adsorption behaviors in solid-liquid interface are unknown, because of the complex molecule-interaction and the lack of systematic analysis. As a result of the above reasons, This project will finally establish a comprehensive kinetic and thermodynamic model for solid-liquid interface association.
In order to characterize the solid-liquid adsorption process, the comprehensive model will integrate all intermolecular reaction forces and external operating parameters together. First the microscopic molecular dynamics approach will be used to estimate key physical parameters and to characterize the kinetic behaviors of adsorption process for solid-liquid interface in this model. Then we use electric double layer, Hamaker theorem and Lennard-Jones model to compute the electrostatic, Van der waals and Born interaction potential respectively. The Gibbs free energy will then be used to estimate relative thermodynamic parameters for thermodynamic equilibrium. After considerations from macroscopic and microscopic views, finally we use this model to compute the amount of adsorption at solid-liquid interface. The results will then be further verified by experimental data.
The computed results obtained from the study are compared with experimental ones in the literature. It was found that the results obtained by the proposed method and thosse appeared in the literature agree quite well.

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