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    Title: 分子動力學模擬結合相液態層析法的分離機制
    Other Titles: Molecular dynamics simulation of separation mechanisms in bonded phase liquid chromatography
    Authors: 程長遠;巫凱隆;陳敦禮;王伯昌
    Contributors: 淡江大學化學學系
    Keywords: 分子模擬;高效能液態層析法;吸附;Molecular dynamics;Dreiding;HPLC;Adsorption
    Date: 1999-03-01
    Issue Date: 2009-12-01
    Publisher: 中國化學會
    Abstract:  本文模擬結合相液態層析法的模型,以DREIDING 2.21為力場,利用分子動力學 的方法, 模擬分析了兩種典型的結合相液態層析過程。 一是計算分析 4-nitrophen、 nitrobenzene、1,4-dinitrobenzene 和 memyl benzoate 四個化合物在 C-8 結合靜相中, 被兩個相同動相極性 methanol/water50:50 和 tetrahydrofuran/water 25:75 比例混合溶 劑下之沖提情形; 二是計算分析 benzyl alcohol、 2-phenoxyethanol、 4-methoxybenzaldehyde 和 methyl phenyl ether 四種化合物在 C-8 與 -CN 兩種不同極 往結合相中,被 acetonitrile/water 40:60 比例混合溶劑下之沖提情形。計算結果與結合 相液態層析實驗結果相互比較,以探討分析混合物在靜相的吸附強度和在動相溶劑吸收強度 交互作用下的分離機制。研究結果發現,此模型對於分析化合物在靜相結合相和動相溶劑的 選擇性上和實驗結果頗為吻合; 另外比較分析化合物在兩相間的計算能量分配情形,可知這 些化合物在沖提管柱中滯留的時間長短。因此,我們模擬的模型應有助於分析者了解和預知 被分析混合物在 HPLC 的滯留行為、沖提順序和分離率。
    This work is based on model developed to understand and predict the retention behavior of test mixture in bonded phase liquid chromatography. The procedure employs molecular dynamic techniques to execute the real time simulation on two topic HPLC: (a) a test mixture of4-nitrophen, nitrobenzene, 1,4-dinitrobenzene and methyl benzoate was eluted on C-8 bonded stationary phase by methanoi/water 50:50 and tetrahydrofuran/water 25:75 mobile phase solvents, and (b) atest mixture of benzyl alcohol, 2-phenoxyethanol, 4-methoxybenzaldehyde and methyl phenyl ether was eluted on C-8 and -CN bonded stationary phase by acetonitrile/water 50:50 mobile phase solvent. A set of parameters obtained from the DREIDING 2.21 force field is assigned to each of our models. The interaction may be measured. Our simulation results coincide with experiments on selectivity of mobile phase solvents and retention time of test mixture. The results from this simulation procedure indicate the separation mechanisms of test mixture since the different distribution energy from the adsorption energy on bonded stationary phase surface and the absorption energy in mobile phase solvent.
    Relation: 化學57(1),頁25-33
    DOI: 10.6623/chem.1999003
    Appears in Collections:[化學學系暨研究所] 期刊論文

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