Coarse-grained simulations were adopted to investigate interaction between fullerene C₆₀ cluster and lipid membranes. C₆₀ aggregates in water and their interaction with lipid membrane were investigated. It was found that the aggregate can penetrate the membrane directly instead of endocytosis and pinocytosis. The penetration caused transmembrane movement of lipid and water molecules. Interaction between C₆₀ molecules and small lipid vesicle was investigated and dependence on C₆₀ concentration was interpreted explicitly. Conflicting experimental observations due to different preparation methods and processes are also provided. Potential mechanism of the biotoxicity of fullerene was put forward. Our results are helpful in medical applications.

Crystal structure, mechanical and electronic properties of Ti-Al intermetallic compounds were studied using first-principles implemented in CASTEP. At 0 K, 0 GPa, thermodynamically stable structures are TiAl₃, TiAl₂, TiAl, Ti₃Al. Unit cells of TiAl₃, TiAl₂, TiAl are evolutions of face-centered cubic Al. Structure of Ti₃Al is similar to Ti, which is hexagonal close packing structure. Mechanical properties were calculated. It was found that with increasing of Ti molar fraction, their bulk modulus are approximate equivalent. But shear modulus and Vickers hardness decrease, and so did Pugh ratios. It shows that toughness became better. At last, density of state and Mulliken population analysis were simulated. Bonding nature of Ti-Al is a combination of metallic, covalent and weak ionic.

Convective-type boundary conditions at interface of vessel walls are used in simulating convective heat transfer in blood vessels. To study feasibility of the method, convective heat transfer between blood and tissue in a simple furcated vessel system is computed with finite element analysis. Mean Nusselt number on cross-section along the vessel is obtained at various flow velocities or vessel radii. It shows that the mean Nueselt number in the branching vessel varies within a narrow range, and shows fast convergence rate. A tongue with a simple vascular tree is simulated as an example. Conjugated numerical method, and a approximate method are used to calculate 3-D velocity and temperature of the tongue. Distributions of temperature calculated are similar and quantitative difference between temperatures obtained by two methods is less than 0.2℃.