Monte Carlo simulation techniques were used to study the microscopic structure of supercritical binary mixtures of methanol-hexane of different solution densitise.The TIP potential energy parameters developed by Jorge...Monte Carlo simulation techniques were used to study the microscopic structure of supercritical binary mixtures of methanol-hexane of different solution densitise.The TIP potential energy parameters developed by Jorgensen were applied to model the methanol-methanol,hexane-hexane and methanol-hexane interaction.The stochastic boundary condition was adopted in near-critical region,and compared with the results of periodic boundary condition.The results showed that significant aggregation at near-critical density was not only limited to methanol molecules that one would expect to have specific hydrogen bonding,but also to nonpolar hexane molecules.展开更多
文摘Monte Carlo simulation techniques were used to study the microscopic structure of supercritical binary mixtures of methanol-hexane of different solution densitise.The TIP potential energy parameters developed by Jorgensen were applied to model the methanol-methanol,hexane-hexane and methanol-hexane interaction.The stochastic boundary condition was adopted in near-critical region,and compared with the results of periodic boundary condition.The results showed that significant aggregation at near-critical density was not only limited to methanol molecules that one would expect to have specific hydrogen bonding,but also to nonpolar hexane molecules.
