Исследование адсорбции триалкиламинов на поверхности фталоцианина меди методами теории функционала плотности

Рассмотрены возможности применения триалкиламинов неразветвленного строения для изменения олеофильно-гидрофильных свойств поверхности фталоцианина меди. Методами молекулярного моделирования с использованием теории функционала плотности исследованы характеристики процесса адсорбции триалкиламинов с длиной алкильной цепи n = 1…8. Рассчитано изменение свободной энергии Гиббса для адсорбции исследуемых поверхностно-активных веществ из водной фазы на поверхностях (001), (201) и содержащей атом металла. Определено, что на неполярные поверхности (001) и (201) адсорбция триалкиламинов из водной фазы не происходит (ΔG = 18…41 кДж/моль). Для адсорбции на поверхность, содержащую атом металла, отрицательные значения энергии Гиббса наблюдаются для трипентиламина и выше (при условии полной потери вращательных и поступательных степеней свободы) или для всех, кроме триэтиламина (при частичном сохранении вращательных степеней свободы). Однако для тригексиламина и выше при адсорбции на поверхность с атомом металла будут наблюдаться стерические затруднения. Для всех рассмотренных триалкиламинов наблюдаются более низкие значение энергии Гиббса для адсорбции на поверхность с атомом металла, чем на неполярные поверхности, что говорит об избирательной адсорбции данных поверхностно-активных веществ на поверхность фталоцианина меди. По результатам исследования выявлено, что наилучшими характеристиками для олеофилизации поверхности фталоцианина меди обладает трипентиламин.

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