Модифицированные углеродные нанотрубки в матрицах полиметилметакрилата и полипропилена: DFT-моделирование электронно-энергетической структуры, технологии создания и перспективы применения (обзор)

Статья содержит обзор современных работ, посвященных получению композиционных материалов на основе полиметилметакрилата (ПММА), полипропилена (ПП) с улучшенными характеристиками. Формирование целостных научных представлений о процессах получения нанокомпозитов лежит в основе создания материалов нового поколения. В таких системах матрицей служат традиционные полимеры, а функцию проводящего наполнителя выполняют углеродные нанотрубки. Ключевое значение здесь приобретает изучение эффектов, возникающих при введении сверхмалых количеств углеродных наночастиц: именно они позволяют кардинально изменить широкий спектр свойств полимеров без значительного удорожания материала. Наряду с экспериментами по улучшению проводящих полимеров все более приоритетную роль играет многомасштабное моделирование. Вычислительные эксперименты сокращают затраты на разработку и прогнозируют стабильность материалов при нагрузках, что превращает моделирование в ключевой драйвер технологического прогресса в области органической электроники. Подтверждая эффективность вычислительных методов, авторы приводят результаты собственных исследований механизмов взаимодействия перечисленных полимеров с одно- и двуслойными УНТ, приведших к созданию композитной полимерной системы, выполненных с использованием современного квантово-химического метода – теории функционала плотности DFT. Таким образом, представленный обзор не только обобщает существующие достижения в области композитов УНТ/ПММА и УНТ/ПП, но и задает новый методологический вектор, в котором вычислительные методы (в частности, DFT) становятся равноправным, а на начальных этапах – приоритетным инструментом проектирования нанокомпозитов с прогнозируемыми свойствами.

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