对描述单原子分子溶液在狭缝中的吸附现象的格子空间的密度泛函理论(LDFT,lattice density functionaltheory)进行了修正,在系统Helmholtz函数的推导中引入了平均场近似校正和Gibbs-Helmholtz方程。对比Monte Carlo(MC)模拟结果,发现LDF...对描述单原子分子溶液在狭缝中的吸附现象的格子空间的密度泛函理论(LDFT,lattice density functionaltheory)进行了修正,在系统Helmholtz函数的推导中引入了平均场近似校正和Gibbs-Helmholtz方程。对比Monte Carlo(MC)模拟结果,发现LDFF理论对吸附分子在狭缝中的吸附浓度分布的预测与模拟数据有较大的偏差,而修正模型的结果与模拟数据吻合较好.随着体相浓度的变化,分子在狭缝中具有多级吸附行为,具体表现为在特定体相浓度区,对相同的体相浓度,狭缝中同时存在不同的分子浓度分布,而在Gibbs等温线上可以明显看出多级吸附的性质.对比修正前后的结果发现,两者均可以预测多级吸附行为,但仍存在着较大的差异。展开更多
This paper presents two novel conceptions in multi-stage hydrate separation technology for H 2+CH 4 system, i.e. the multi-stage equilibria adsorption and the reaction adsorption.It is assumed that there already exist...This paper presents two novel conceptions in multi-stage hydrate separation technology for H 2+CH 4 system, i.e. the multi-stage equilibria adsorption and the reaction adsorption.It is assumed that there already exists clathrate structure before the hydration reaction, and the hydration reaction is taken as gaseous adsorption in the crystal structure of hydrate.During the simulation of multi-stage equilibria adsorption, gases and water interact on every equilibrium stage till establishing full equilibria, wherein the gases that just entered one stage are in equilibrium with the liquid phase of the previous stage, and the water that just entered one stage is in equilibrium with the gas phase of the previous stage as well.A kinetic model of hydrate growth for methane is introduced into the reaction adsorption so that this simulation is closer to the reality.As hydrogen doesn’t react with water to form hydrate, the amount of hydrogen adsorption is calculated according to the proportion of methane and hydrogen adsorbed in the small cavities.Simultaneously, the plate column is employed as an example, where the gas-hydrate phase loads and hydrogen mole fraction are calculated by the multi-stage equilibria adsorption and reaction adsorption methods, and the results calculated by the two said methods are compared.展开更多
文摘对描述单原子分子溶液在狭缝中的吸附现象的格子空间的密度泛函理论(LDFT,lattice density functionaltheory)进行了修正,在系统Helmholtz函数的推导中引入了平均场近似校正和Gibbs-Helmholtz方程。对比Monte Carlo(MC)模拟结果,发现LDFF理论对吸附分子在狭缝中的吸附浓度分布的预测与模拟数据有较大的偏差,而修正模型的结果与模拟数据吻合较好.随着体相浓度的变化,分子在狭缝中具有多级吸附行为,具体表现为在特定体相浓度区,对相同的体相浓度,狭缝中同时存在不同的分子浓度分布,而在Gibbs等温线上可以明显看出多级吸附的性质.对比修正前后的结果发现,两者均可以预测多级吸附行为,但仍存在着较大的差异。
文摘This paper presents two novel conceptions in multi-stage hydrate separation technology for H 2+CH 4 system, i.e. the multi-stage equilibria adsorption and the reaction adsorption.It is assumed that there already exists clathrate structure before the hydration reaction, and the hydration reaction is taken as gaseous adsorption in the crystal structure of hydrate.During the simulation of multi-stage equilibria adsorption, gases and water interact on every equilibrium stage till establishing full equilibria, wherein the gases that just entered one stage are in equilibrium with the liquid phase of the previous stage, and the water that just entered one stage is in equilibrium with the gas phase of the previous stage as well.A kinetic model of hydrate growth for methane is introduced into the reaction adsorption so that this simulation is closer to the reality.As hydrogen doesn’t react with water to form hydrate, the amount of hydrogen adsorption is calculated according to the proportion of methane and hydrogen adsorbed in the small cavities.Simultaneously, the plate column is employed as an example, where the gas-hydrate phase loads and hydrogen mole fraction are calculated by the multi-stage equilibria adsorption and reaction adsorption methods, and the results calculated by the two said methods are compared.
