Влияние геометрии шероховатости и температуры на адсорбцию потока аргона в наноканалах: подход молекулярной динамики

Наноканалы имеют шероховатость поверхности из-за своей неидеальной формы. Эта шероховатость на поверхности наноканалов оказывает важное влияние на поведение потока атомов аргона. В данном исследовании с помощью моделирования методом молекулярной динамики изучался поток аргона в наноканалах при различных геометрических параметрах шероховатости. Кроме того, исследователи исследовали скорость адсорбции, плотность и диффузию атомов аргона при различных температурах и высоте шероховатости в наноканалах. Результаты показали, что наноканалы с цилиндрической шероховатостью демонстрируют более высокие уровни энергии взаимодействия (адсорбции) (-149 ккал/моль) и плотности (144 г/см³) по сравнению с наноканалами с квадратной и конической шероховатостью. Более того, с увеличением высоты шероховатости наноканалов (от 11 до 20 Å) количество адсорбции (энергия взаимодействия) и плотность также возрастают. Сравнивая диаграмму среднеквадратичного смещения (MSD) наноканалов, можно заметить, что наноканалы с наибольшей диффузией атомов аргона имеют коническую шероховатость в отличие от квадратных и цилиндрических наноканалов.

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