A stochastic approach based on a 3D 3-state Potts model combined with Monte Carlo simulation was used to study the equilibrium wicking height of liquids in vertical cylindrical capillaries. The Lifshitz-van der Waals ...A stochastic approach based on a 3D 3-state Potts model combined with Monte Carlo simulation was used to study the equilibrium wicking height of liquids in vertical cylindrical capillaries. The Lifshitz-van der Waals and Lewis acid-base theories were adopted to characterize the apolar and polar interactions in the spin system. The evolution of the spin system was driven by the difference in total energy for two successive states. To verify the model, equilibrium wicking height of water, formamide, heptane, and octane in capillaries of different radii were examined and the corresponding computer simulations were implemented. Good agreement was obtained between the simulation and experimental results. It shows the potential of the proposed approach to be applied in this area.展开更多
frustrated Lewis pair(FLP)是一个最近出现的新名词,指分子内或混合体系中同时具有路易斯酸和路易斯碱两个位点,由于空间位阻较大而使得这两个位点不能结合形成路易斯酸碱加合物,从而具有独特的反应活性。建议译为"受阻路易斯酸碱...frustrated Lewis pair(FLP)是一个最近出现的新名词,指分子内或混合体系中同时具有路易斯酸和路易斯碱两个位点,由于空间位阻较大而使得这两个位点不能结合形成路易斯酸碱加合物,从而具有独特的反应活性。建议译为"受阻路易斯酸碱对"。展开更多
基金Science Foundation of Zhejiang Sci-Tech University(ZSTU),China(No.0901804-Y)
文摘A stochastic approach based on a 3D 3-state Potts model combined with Monte Carlo simulation was used to study the equilibrium wicking height of liquids in vertical cylindrical capillaries. The Lifshitz-van der Waals and Lewis acid-base theories were adopted to characterize the apolar and polar interactions in the spin system. The evolution of the spin system was driven by the difference in total energy for two successive states. To verify the model, equilibrium wicking height of water, formamide, heptane, and octane in capillaries of different radii were examined and the corresponding computer simulations were implemented. Good agreement was obtained between the simulation and experimental results. It shows the potential of the proposed approach to be applied in this area.
