Моделювання випаровування кластерів і нанокраплин органічних молекул методами квантової хімії та кінетичної теорії газів
The evaporation rate (g) of n-alkanes C8–C27 from molecular clusters and nanodroplets is analysed using the quantum chemical solvation model (SMD) and the kinetic gas theory, assuming that the system is in a state of thermodynamic equilibrium (i.e. evaporation and condensation rates are equal). The...
Збережено в:
| Дата: | 2015 |
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| Автор: | |
| Формат: | Стаття |
| Мова: | Англійська |
| Опубліковано: |
Chuiko Institute of Surface Chemistry National Academy of Sciences of Ukraine
2015
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| Теми: | |
| Онлайн доступ: | https://www.cpts.com.ua/index.php/cpts/article/view/311 |
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| Назва журналу: | Chemistry, Physics and Technology of Surface |
Репозитарії
Chemistry, Physics and Technology of Surface| Резюме: | The evaporation rate (g) of n-alkanes C8–C27 from molecular clusters and nanodroplets is analysed using the quantum chemical solvation model (SMD) and the kinetic gas theory, assuming that the system is in a state of thermodynamic equilibrium (i.e. evaporation and condensation rates are equal). The droplet size, liquid density, evaporation enthalpy and Gibbs free energy of evaporation are calculated over a broad temperature range of 300–640 K. The quantum chemical calculations (SMD/HF or SMD/B3LYP methods with the 6-31G(d,p) basis set) are used to estimate changes in the Gibbs free energy during the transfer of a molecule from a liquid medium (modelled by clusters or nanodroplets) into the gas phase. The kinetic gas theory is used to estimate the collision rate of molecules with clusters/nanodroplets in the gas phase. This rate depends on partial pressures of components, temperature, sizes and masses of molecules and clusters/nanodroplets. An increase in the molecular size of evaporated alkanes from octane to heptacosane results in a strong decrease in the g values. |
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