Molecular simulation of charged colloidal suspension is performed in NVT canonical ensemble using Monte Carlo method and primitive model. The well-known Derjaguin-Landau-Verwey- Overbeek theory is applied to account f...Molecular simulation of charged colloidal suspension is performed in NVT canonical ensemble using Monte Carlo method and primitive model. The well-known Derjaguin-Landau-Verwey- Overbeek theory is applied to account for effective interactions between particles. Effect of temperature, valance of micro-ions and the size of colloidal particles on the phase stability of the solution is investigated. The results indicate that the suspension is more stable at higher temperatures. On the other hand, for a more stable suspension to exist, lower micro- ion valance is favorable. For micro-ions of higher charge the number of aggregates and the number of particle in each of aggregate on average is higher. However for the best of our results larger colloidal particle are less stable. Comparing the results with theoretical formula considering the influence of surface curvature shows qualitative consistency.展开更多
We use molecular dynamics (MD) simulations to study the effects of vacancies on tube diameters and interwall spacings of multi-walled carbon nanotubes (MWCNTs). Two types of vacancies, double vacancy and three danglin...We use molecular dynamics (MD) simulations to study the effects of vacancies on tube diameters and interwall spacings of multi-walled carbon nanotubes (MWCNTs). Two types of vacancies, double vacancy and three dangling-bond (3DB) single vacancy, are identified to have opposite effects on the tube size change, which explains the inconsistency of the experimentally measured interwall spacings of MWCNTs after electron beam irradiation. A theoretical model to quantitatively predict the shrunk structures of the irradiated MWCNTs is further developed. We also discuss the fabrications of prestressed MWCNTs, in which reduced interwall spacings are desired to enhance the overall elastic modulus and strength.展开更多
文摘Molecular simulation of charged colloidal suspension is performed in NVT canonical ensemble using Monte Carlo method and primitive model. The well-known Derjaguin-Landau-Verwey- Overbeek theory is applied to account for effective interactions between particles. Effect of temperature, valance of micro-ions and the size of colloidal particles on the phase stability of the solution is investigated. The results indicate that the suspension is more stable at higher temperatures. On the other hand, for a more stable suspension to exist, lower micro- ion valance is favorable. For micro-ions of higher charge the number of aggregates and the number of particle in each of aggregate on average is higher. However for the best of our results larger colloidal particle are less stable. Comparing the results with theoretical formula considering the influence of surface curvature shows qualitative consistency.
基金Project supported by the National Basic Research Program (973) of China (No 2007CB936803)the National High-Tech R&D Program (863) of China (No 2008AA03Z302)+1 种基金the National Natural Science Foundation of China (No 10832005)the Joint Research Scheme of the National Natural Science Foundation of China and Research Grants Council of Hong Kong (No 50518003)
文摘We use molecular dynamics (MD) simulations to study the effects of vacancies on tube diameters and interwall spacings of multi-walled carbon nanotubes (MWCNTs). Two types of vacancies, double vacancy and three dangling-bond (3DB) single vacancy, are identified to have opposite effects on the tube size change, which explains the inconsistency of the experimentally measured interwall spacings of MWCNTs after electron beam irradiation. A theoretical model to quantitatively predict the shrunk structures of the irradiated MWCNTs is further developed. We also discuss the fabrications of prestressed MWCNTs, in which reduced interwall spacings are desired to enhance the overall elastic modulus and strength.
