Grand canonical Monte Carlo and molecular dynamics simulation methods are used to simulate oxygen sorption and diffusion in amorphous poly（lactic acid） （PLA）. The simulated solubility coefficient of oxygen is clos...Grand canonical Monte Carlo and molecular dynamics simulation methods are used to simulate oxygen sorption and diffusion in amorphous poly（lactic acid） （PLA）. The simulated solubility coefficient of oxygen is close to experimental data obtained from the quartz crystal microbalance but much higher than those from the time-lag method. This discrepancy is explained by using the dual-mode sorption model. It is found that oxygen sorotion in PLA is predominantly Langmuir type controlled, i.e., through the process of filling holes. The time--lag method only takes into account oxygen molecules that participate the diffusion process whereas a large proportion of oxygen molecules trapped in the void have little chance to execute hopping due to the glassy nature of PLA at room temperature. The simulated diffusion coefficient of oxygen is reasonably close to the data obtained from the time-lag method. The solubility coefficient of oxygen decreases linearly with increasing relative humidity while its diffusion coefficient firstly decreases and then increases as a function of relative humidity.展开更多
Screening was widely used in many sectors of industry. However, it is rather incomplete to the cognition of the sieving process for us due to the daedal separation process involving interactions of thousands of partic...Screening was widely used in many sectors of industry. However, it is rather incomplete to the cognition of the sieving process for us due to the daedal separation process involving interactions of thousands of particulates. To address this problem, two dimensional numerical simulation of batch sieving process was performed by adopting advanced discrete element method （DEM）, which is one of the highly nonlinear digitized dynamic simulative methods and can be used to reveal the quantitative change from particle dimension level. DEM simulation results show that the jam phenomena of sieve-plate apertures of the ＂blinding particles＂ in the screen feed can be demonstrated vividly and results also reveal that the velocity of particle moving on the screen plate will vary along with the screen length. This conclusion will be helpful to the design and operation of screen.展开更多
基金Supported by Program of New Century Excellent Talents in University （NCET-07-0313）, the National Natural Science Foun- dation of China （20706019, 20876052）, Guangdong Science Foundation （$2011010002078）.
文摘Grand canonical Monte Carlo and molecular dynamics simulation methods are used to simulate oxygen sorption and diffusion in amorphous poly（lactic acid） （PLA）. The simulated solubility coefficient of oxygen is close to experimental data obtained from the quartz crystal microbalance but much higher than those from the time-lag method. This discrepancy is explained by using the dual-mode sorption model. It is found that oxygen sorotion in PLA is predominantly Langmuir type controlled, i.e., through the process of filling holes. The time--lag method only takes into account oxygen molecules that participate the diffusion process whereas a large proportion of oxygen molecules trapped in the void have little chance to execute hopping due to the glassy nature of PLA at room temperature. The simulated diffusion coefficient of oxygen is reasonably close to the data obtained from the time-lag method. The solubility coefficient of oxygen decreases linearly with increasing relative humidity while its diffusion coefficient firstly decreases and then increases as a function of relative humidity.
基金Supported by National Outstanding Youth Scientific Fund(50025411)Universities Doctor Point the Scientific Research Foundation Sustentation Program(20030290015)
文摘Screening was widely used in many sectors of industry. However, it is rather incomplete to the cognition of the sieving process for us due to the daedal separation process involving interactions of thousands of particulates. To address this problem, two dimensional numerical simulation of batch sieving process was performed by adopting advanced discrete element method （DEM）, which is one of the highly nonlinear digitized dynamic simulative methods and can be used to reveal the quantitative change from particle dimension level. DEM simulation results show that the jam phenomena of sieve-plate apertures of the ＂blinding particles＂ in the screen feed can be demonstrated vividly and results also reveal that the velocity of particle moving on the screen plate will vary along with the screen length. This conclusion will be helpful to the design and operation of screen.
