| 1. | The molecular simulation of electronic and geometry structure of polyimide
聚酰亚胺几何结构和电子结构的分子模拟 |
| 2. | The applications of molecular simulation technology in the fields of petroleum
分子模拟技术在石油相关领域的应用 |
| 3. | The effective stockmayer potential model method and vapor - liquid equilibrium simulation of hcfc - r
势能模型及汽液平衡分子模拟 |
| 4. | Molecular simulation of structure and properties of polyimide nano - compositive material
聚酰亚胺纳米复合材料结构和性能的分子模拟 |
| 5. | Via molecular calculations , the possibilities of forming supramolecular complexes are verified
同时通过分子模拟计算，证实了发生包合反应的可行性。 |
| 6. | Finally , some experiments are carried out to examine the results of molecular dynamic simulation
与分子模拟得到的吸附等温线相比，结果具有可比性，并对其差别作了分析。 |
| 7. | The framework titanium atoms and their coordination state can be characterized by spectroscopic technologies and the molecular simulation
通过多种谱学和分子模拟等手段可表征骨架钛及其配位情况。 |
| 8. | The molecular simulations on the crystal structures , properties , formation and kinetic inhibitors of hydrate were discussed
对计算机分子模拟技术在水合物的结构、性质、生成和动力学抑制剂开发中的研究和应用进行了评述。 |
| 9. | 1 . based on organo - montmorillonites ( c16 - mmts ) obtained by the surfactant cetyltrimethylammonium ion ( cta + ) intercalated into the galleries of na - montmorillonite ( mmt ) , the conformation of the confined methylene chains in c16 - mmts were characterized by means of xrd , tga and ftir
利用x ?射线( xrd ) 、热失重分析( tga ) 、傅立叶变换红外吸收光谱( ftir )以及分子模拟( md )对十六烷基三甲基溴化铵( c16 )在mmt片层间的形态进行了表征。 |
| 10. | The experimental results of the condensation coefficient obtained from the liquid and vapor temperatures near the interface and the results from md simulations are in the same order , but those obtained from the bulk liquid and bulk vapor temperatures are four to five orders lower than the results from md simulations
采用准稳态方法对水的蒸发过程进行了实验研究。研究表明，使用界面温度获得的蒸发系数实验结果与分子模拟获得的凝结系数差距不大，但采用主流区温度获得的蒸发系数与模拟计算结果相差可达4 ~ 5个量级。 |
