用原子模型法研究双酚-A-聚碳酸酯无定型态聚合物在单轴拉伸下的机械行为。材料密度、x-ray散射、应力-应变曲线等计算结果与实验数据吻合,证实模型结构正确,力场选择合理。拉伸模拟中构象变化的苯环、碳原子和亚异丙基基团的运动一目了然。能量分析表明,二面角扭转能和VDW相互作用能在拉伸形变中,扮演了比较重要的角色。 Study on Mechanical Behavior of Amorphous Styrene - A - Polycarbonate Polymer under Uniaxial Stretching with Atomic Model. The calculation results of material density, x-ray scattering and stress-strain curve are in good agreement with the experimental data, which proves that the model structure is correct and the force field selection is reasonable. The movement of the benzene ring, carbon atom and isopropylidene group with conformational changes in the stretching simulation is clear at a glance. Energy analysis shows that the interaction between dihedral torsion and VDW can play a more important role in the tensile deformation.