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Aggregation-induced emission(AIE)effect,which was discovered by Tang group in 2001,extends the application scope of luminescent materials.The tetraphenylethylene(TPE)molecule and its derivatives have a remarkable AIE effect.Here we study the aggregation process and AIE mechanism of TPE in solution,and the spectral properties of TPE aggregates.The molecular dynamics and the combined quantum mechanics/molecular mechanics(QM/MM)method are applied.It is found that the relaxation pathway of TPE aggregates in solution is different from that of isolated TPE molecule,and the restricted intramolecular rotation(RIR)plays an important role in the TPE aggregation.The TPE molecules in solutions have two different aggregation processes with the different concentration of solution.The calculated spectra of TPE aggregates agree well with the experimental results.The spectral intensities are linearly dependent on the number of aggregates.