Associations in liquids and solutions - hydrogen bonds, ion pairs, and preferential solvation
4РП — Обучение и мобилност на изследователи
- Период
- 1998-01-01 → 1999-12-31
- Финансиране от ЕС
- —
- Участници
- 2
- Схема
- RGI
Линиите свързват координатора с партньорите. За проекти отпреди 2014 г. CORDIS не винаги дава точни координати. Тези точки са на ниво град или държава.
Накратко на български
Взаимодействията между молекули в течности и разтвори, като водородните връзки при водата и алкохолите, се анализират чрез теоретични модели. Това помага за по-доброто разбиране на процеси като разделянето на радиоактивни йони от ядрените отпадъци.
Кратко обяснение, генерирано от езиков модел по текста на CORDIS. Оригиналът е по-долу.
Цел на проекта
Research objectives and content The aim of the project is a better theoretical understanding of association phenomena in pure liquids and solutions with the help of the molecular Ornstein-Zernike (MOZ) theory. A study of pure liquids and mixtures, for which hydrogen bonds are presumed, using polarizable interaction models is planned. For the first time realistic models for water and alcohols will be treated with the MOZ theory. Especially, the dielectric and thermodynamic properties will be interpreted in view of the liquid structure obtained by the theoretical approach. The structural and macroscopic properties of solutions, for which strong ion-ion association is expected, will be examined at infinite dilution and finite concentration. The experience gained during the investigation of mixtures and solutions will be used to study preferential solvation. Training content (objective, benefit and expected impact) During my stay in Grenoble, I would have the opportunity to work with a new generation of high-performance computers (Cray YMP C94 and Cray T3E), for which highly vectorized and massively parallel programs can be written. I also have the possibility to learn theoretical techniques (Monte Carlo simulation for ionic systems) and to deepen my knowledge of methods I have already worked with (e.g.: Molecular Ornstein-Zernike Theory, quantum chemical programs). Links with industry / industrial relevance (22) Separation chemistry in solution applies, for example, to sorting radioactive ions of the nuclear waste. The various mechanisms, which govern the separation of species, will be better understood and estimated at the molecular level. The progress largely rests on more accurate methods of the statistical thermodynamics of solutions.
Оригинален текст от CORDIS (на английски).
Участници
Връзки
Данни: CORDIS, © Европейски съюз