According to the quasi paraboloid rule, a computer program was developed and the Gibbs free energy functions of some compounds in Sialon system were assessed and predicted. It makes the theoretical design of the Sial...According to the quasi paraboloid rule, a computer program was developed and the Gibbs free energy functions of some compounds in Sialon system were assessed and predicted. It makes the theoretical design of the Sialon materials possible.展开更多
This paper investigates the strain-stress relation for the macromolecular microsphere composite （MMC） hydrogel. The novel point is to present the strain-stress model, which is based on the microscopic mixed entropy ...This paper investigates the strain-stress relation for the macromolecular microsphere composite （MMC） hydrogel. The novel point is to present the strain-stress model, which is based on the microscopic mixed entropy set up in the previous work and the Flory-Rehner elastic energy. Then, the numerical result of the strain-stress model is shown, which is completely consistent with the chemical experiment. Moreover, the theoretical relation of the strain-stress depends on the microscopic parameters of the MMC hydrogel. Therefore, it is a way to investigate the relation of macroscopic properties and microscopic structures of soft matters. This approach can be extended to other soft matters,展开更多
Thermodynamic analysis of the possibility of silver nanocrystalline preparation by high energy milling silver oxide was investigated. The molar Gibbs free energy function of mechanically activated samples was calculat...Thermodynamic analysis of the possibility of silver nanocrystalline preparation by high energy milling silver oxide was investigated. The molar Gibbs free energy function of mechanically activated samples was calculated from the structural defects such as amorphization, dislocation and surface energy. According to the molar Gibbs free energy function, the equilibrium temperature of mechanical reduction of silver oxide milled for 21 h was estimated at about 304 K. Consequently, at this temperature silver oxide cannot be stable and will transform to silver during the milling.展开更多
Proteins are important biological molecules whose structures are closely related to their specific functions. Understanding how the protein folds under physical principles, known as the protein folding problem, is one...Proteins are important biological molecules whose structures are closely related to their specific functions. Understanding how the protein folds under physical principles, known as the protein folding problem, is one of the main tasks in modern biophysics. Coarse-grained methods play an increasingly important role in the simulation of protein folding, especially for large proteins. In recent years, we proposed a novel coarse-grained method derived from the topological soliton model, in terms of the backbone Cα chain. In this review, we will first systematically address the theoretical method of topological soliton. Then some successful applications will be displayed, including the thermodynamics simulation of protein folding, the property analysis of dynamic conformations, and the multi-scale simulation scheme. Finally, we will give a perspective on the development and application of topological soliton.展开更多
文摘According to the quasi paraboloid rule, a computer program was developed and the Gibbs free energy functions of some compounds in Sialon system were assessed and predicted. It makes the theoretical design of the Sialon materials possible.
基金Project supported by the National Natural Science Foundation of China(Nos.11471046 and11571045)the Funds for the International Cooperation and Exchange of the National Natural Science Foundation of China and Hong Kong Research Grant Council(No.11261160486)+1 种基金the Ministry of Education Program for New Century Excellent Talents Project(No.NCET-12-0053)the Fundamental Research Funds for the Central Universities
文摘This paper investigates the strain-stress relation for the macromolecular microsphere composite （MMC） hydrogel. The novel point is to present the strain-stress model, which is based on the microscopic mixed entropy set up in the previous work and the Flory-Rehner elastic energy. Then, the numerical result of the strain-stress model is shown, which is completely consistent with the chemical experiment. Moreover, the theoretical relation of the strain-stress depends on the microscopic parameters of the MMC hydrogel. Therefore, it is a way to investigate the relation of macroscopic properties and microscopic structures of soft matters. This approach can be extended to other soft matters,
文摘Thermodynamic analysis of the possibility of silver nanocrystalline preparation by high energy milling silver oxide was investigated. The molar Gibbs free energy function of mechanically activated samples was calculated from the structural defects such as amorphization, dislocation and surface energy. According to the molar Gibbs free energy function, the equilibrium temperature of mechanical reduction of silver oxide milled for 21 h was estimated at about 304 K. Consequently, at this temperature silver oxide cannot be stable and will transform to silver during the milling.
文摘Proteins are important biological molecules whose structures are closely related to their specific functions. Understanding how the protein folds under physical principles, known as the protein folding problem, is one of the main tasks in modern biophysics. Coarse-grained methods play an increasingly important role in the simulation of protein folding, especially for large proteins. In recent years, we proposed a novel coarse-grained method derived from the topological soliton model, in terms of the backbone Cα chain. In this review, we will first systematically address the theoretical method of topological soliton. Then some successful applications will be displayed, including the thermodynamics simulation of protein folding, the property analysis of dynamic conformations, and the multi-scale simulation scheme. Finally, we will give a perspective on the development and application of topological soliton.
