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用计算机的分子模拟技术产生两种非晶形模型：芳香族聚砜和聚氨酯酰亚胺．产生芳香族的聚砜结构是为了证实模拟的正确性和精确性．分析聚氨酯酰亚胺的非晶形结构所得的径向分布函数表明此种聚合物近程有序而远程无序．通过提供室温下的聚合物的密度，用ＭｏｎｔｅＣａｒｌｏ法中的偏倚抽样法产生２０种构象并优化所得的三维非晶形结构，元胞的边长非常接近，更证实了假设聚氨酯酰亚胺的非晶形结构是正确的．所得最优结构的密度为（０９７００±０１２）×１０３ｋｇ／ｍ３，内聚能密度和溶度参数也与实验值相近，与未改性的聚酰亚胺（ＰＩ）相比有所下降，说明聚氨酯的引入切断了主链的共轭体系，降低了刚性，就链结构而言，使柔性增加，改善了ＰＩ的工艺加工性．
Two types of amorphous models were generated using computational molecular modeling techniques: aromatic polysulfones and polyurethaneimides. The aromatic polysulfone structure was created to confirm the correctness and accuracy of the simulation. The radial distribution function obtained by analyzing the amorphous structure of the polyurethaneimide shows that the polymer is short-range and long-range disorderly. By providing a density of polymer at room temperature, 20 conformations were generated by the bias sampling method in the MonteCarlo method and the resulting three-dimensional amorphous structure was optimized with the cell side lengths very close and confirming the assumption that the amorphous form of the polyurethaneimide The structure is correct. The optimal density of the resulting structure was (0.9700 ± 0.12) × 103 kg / m3. The cohesive energy density and solubility parameters were similar to the experimental values. Compared with the unmodified polyimide (PI) Decreased, indicating the introduction of polyurethane cut off the main chain conjugate system, reducing the rigidity, in terms of chain structure, so that increased flexibility to improve the PI’s processability.