摘要
采用等温等压(Np T)系综结合Widom粒子插入法计算了298、323 K下1~6 MPa压力范围内一氧化碳在乙醇中的溶解度,探讨了压力、温度对一氧化碳溶解度的影响.模拟过程中,一氧化碳采用DREIDING力场,乙醇采用OPLS-ua力场,模拟结果与文献实验值吻合良好.结果表明温度恒定时一氧化碳在乙醇中的溶解度随着压力的增加而增大,且溶液中一氧化碳的摩尔分数与压力的关系满足亨利定律;压力相同时,一氧化碳的溶解度在298、323 K下的差别很小,说明在一定范围内,一氧化碳在乙醇中的溶解度受温度影响不大.
Widom insertion method was used to calculate the solubility of carbon monoxide in ethanol.The simulation was performed under isothermal-isobaric conditions of 298,323 K and 1-6 MPa.Effects of pressure and temperature on solubility of carbon monoxide in ethanol were discussed.During the simulation,the universal force field DREIDING was chosen for solute carbon monoxide,while the unitedatom force field OPLS-ua was chosen for solvent ethanol.The simulated data show good agreement with experimental results.The results indicate that solubility of carbon monoxide in ethanol increases with increasing pressure when the temperature is specified; the relationship between mole fraction of carbon monoxide and pressure can be described by Henry's Law; however,the solubility of carbon monoxide obtained at 298 K and 323 K shows little difference when the pressure is the same,which means the dissolution of carbon monoxide in ethanol is not sensitive to temperature.
出处
《武汉工程大学学报》
CAS
2014年第12期11-15,共5页
Journal of Wuhan Institute of Technology
关键词
粒子插入法
蒙特卡罗模拟
一氧化碳
乙醇
溶解度
Widom insertion method
Monte Carlo simulation
carbon monoxide
ethanol
solubility
