作者: Margarida F Costa Gomes , Johnny Deschamps , Agílio AH Pádua , None
DOI: 10.1016/J.FLUID.2006.11.013
关键词: Octane 、 Electrostatics 、 Solvation 、 Solubility 、 Hydrocarbon 、 Fluorocarbon 、 Physical chemistry 、 Chemistry 、 Bromine 、 Force field (chemistry) 、 Thermodynamics
摘要: Abstract The interactions of oxygen and carbon dioxide with normal brominated octane are studied by analysing original experimental gas solubility data as a function temperature in the range between 288 313 K. dependence yields thermodynamic properties solvation. influence bromine substitution was comparing present that for perfluorooctane 1-bromoperfluorooctane. A molecular interpretation effects observed done using atomistic simulation. In order to simulate 1-bromooctane, parameters force field were developped bromoalkanes within OPLS-AA framework. general, simulation provides correct predictions its dependence, except cases where values too close (within error bars simulation). Structural aspects solvation two gases analysed light site–site solute–solvant radial distribution functions. relative importance electrostatic is assessed modifying intermolecular potential models gases.