Молекулярное моделирование взаимодействия частиц в конденсированной среде
Диссертация
Основным методом исследования процесса интеркаляции являются электрохимические эксперименты, в которых поведение вещества характеризуется с помощью кривых разрядки, являющихся приближением к напряжению разомкнутого контура. Его форма в конечном итоге определяется упорядоченными структурами, образуемыми катионами в решетке твердого тела при определенных концентрациях. Для того чтобы предсказания… Читать ещё >
Содержание
- Глава 1. Обзор литературы
- 1. Экспериментальные и теоретические исследования формы колебательно-вращательных полос
- 1. 1. Колебательно-вращательные взаимодействия
- 1. 2. Возмущения вращательного движения молекулы за счет столкновения
- 1. 3. Модельное описание вращательной динамики молекул
- 1. 4. Колебательно-вращательное взаимодействие молекул в плотной среде: спектры криосистем
- 1. 5. Выводы
- 2. Компьютерное моделирование системы «молекула в конденсированной среде»
- 2. 1. Метод молекулярной динамики
- 2. 2. Молекулярно-динамическое моделирования структурных характеристик конденсированных систем
- 2. 3. Молекулярно-динамическое моделирование
- 1. Экспериментальные и теоретические исследования формы колебательно-вращательных полос
- 2. 4. Вращательнык корреляционные функции. Примеры
- 2. 5. Молекулярно-динамическое моделирование колебательно-вращательных спектров молекул в конденсированной среде
- 2. 6. Выводы
- 3. Квантово-химическое моделирование систем в рамках теории электронного функционала
- 3. 1. Уравнение Кона-Шама
- 3. 2. Псевдопотенциалы
- 3. 3. Базис плоских волн
- 3. 4. Методы решения уравнения Кона-Шама
- 3. 5. Релаксация позиций ионов
- 3. 6. Метод квантовой молекулярной динамики
- 3. 7. Примеры применения и
- 4. Интекаляция катионов в решетку твердого тела
- 4. 1. Принцип работы литиевой батарейки
- 4. 2. Электродные материалы
- 4. 3. Диоксид титана как электродный материал
- 4. 4. Выводы
- 2. 1. Форма контура в ударном приближении
- 2. 2. Симметричный волчок
- 2. 3. Модельный расчет
- 2. 4. Модифицированная модель вращательной релаксации
- 2. 5. Анализ экспериментальных результатов
- 3. 1. Модель
- 3. 2. Учет молекулярной симметрии
- 3. 3. Учет кориолисова взаимодействия между полосами
- 3. 4. Форма полос V2 и v4 метана
- 3. 5. Анализ экспериментальных результатов
- 4. 1. Модель и вычислительная процедура
- 4. 2. Результаты и обсуждение
- 5. 1. Постановка задачи
- 5. 2. Описание модели и вычислительной процедуры
- 5. 3. Колебательные спектры
- 5. 4. Определение предпочтительных положений замещения
- 5. 5. Влияние изоморфного замещения на структуру
- 6. 1. МД расчет
- 6. 2. Влияние структуры цеолита на динамику адсорбированной молекулы
- 6. 3. Спектральные характеристики адсорбированного метана
- 7. 1. Детали рассчетов
- 7. 2. Предпочтительные положения для интеркаляции ионов лития
- 7. 3. Деформации решетки и низкочастотные колебательные моды
- 7. 4. Упорядочение ионов лития при различных концентрациях
- 7. 5. Новая фаза Li-Ti02, предсказанная на основе квантово-химических расчетов
- 7. 6. Напряжение как функция концентрации
- 7. 7. Диффузи я
- 7. 8. Перенос заряда и электронная структура
- 7. 9. Выводы
- 8. 1. Введени е
- 8. 2. Структура и электронная структура анатаза
- 8. 3. Механизм орторомбического искажения
- 8. 4. Ограничение орторомбической деформации
- 8. 5. Модель интеркаляции
- 8. 6. Влияние замещения на интеркаляционные свойства анатаза
- 9. 1. Введение
- 9. 2. Детали расчетов
- 9. 3. Положения протона
- 9. 4. Упорядочение протонов и локализация заряда
- 9. 5. Выводы
- 10. 1. Введение
- 10. 2. Полуэмпирические расчеты методом молекулярной динамики
- 10. 3. Расчеты методом квантовой молекулярной динамики
- 10. 4. Реконструкции поверхности а-кварца
- 10. 5. Классические расчеты для структур, полученных в квантовых расчетах
- 10. 6. Выводы
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