...物传递(Drug Delivery) 电子材料加工(Electronic Materials Processing) 燃料电池(Fuel Cells) 分子模拟(Molecular Simulations) 纳米技术(Nanotechnology) 高分子复合材料(Polymer Composites) 聚合物加工(Polymer Processing) 聚合物(Polymers) 过程控制(Pr...
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Molecular Simulations and Theory 分子模拟与理论
molecular dynamics simulations 分子动力学模拟
Molecular Modeling & Simulations 分子建模与仿真
Molecular Modelling & Simulations 分子建模与模拟
molecular mechanics simulations 分子力学模拟
molecular dynamic simulations 分子动力学模拟
First, the influence of the chain length and end functional groups on the interfacial properties between the SAMs/Au（111） and epoxy resin were studied by molecular simulations. Then, the CF surface was Au-plated, and the simulation results were verified by experiments.
采用分子模拟方法探讨了不同链长、不同末端官能团的硫醇分子对分子自组装膜（SAMs）/Au（111）与环氧树脂界面性能的影响,并且通过实验对模拟结果进行了验证。
参考来源 - 炭纤维复合材料界面自组装结构的分子动力学模拟Understaning of the crystal structure allows people to do the research of molecular simulations and then to design inhibitors with high efficiency and selectivity.
对晶体结构的了解允许人们进行分子模拟研究,进而设计开发高效、高选择性的抑制剂。
参考来源 - 抗流感病毒药物神经氨酸酶抑制剂定量构效关系研究及分子设计·2,447,543篇论文数据，部分数据来源于NoteExpress
The calculated critical temperature, pressure and density are also in good agreement with data from molecular simulations.
临界点温度、压力和密度的计算值和分子模拟值也基本符合。
In order to get simulation models of polymer molecules in molecular simulations, a method to build molecular models of organic materials is proposed.
为了解决有机物分子模拟中的模型问题，提出一种有机材料单分子链模型的构建方法。
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