把分子态的氢转变为等离子态的氢可以从热力学和动力学层面上提高氢还原金属氧化物的能力。
Transforming molecular hydrogen to plasma hydrogen can enhance the reduction ability of hydrogen in the terms of thermodynamics and kinetics.
本文利用分子动力学模拟算法研究制冷剂替代物的气液相平衡性质。
Phase equilibria properties of alternative refrigerant have been researched by using the method of molecular dynamic simulation.
提出了含两个水分子的双核铜配合物催化PNPP水解的动力学数学模型。
A kinetic mathematical model of PNPP cleavage catalyzed by dinuclear copper (II) complex was proposed.
阐述了稀溶液及聚合物溶液中高分子链及其刷子模型在外力和流场作用下的结构形态及动力学特性。
The configuration of a single polymer chain and polymer brush in equilibrium with a solvent that is subject to a shear flow is presented.
介绍了分子动力学模拟的基本原理，阐述了分子动力学模拟在高分子聚合物热解反应机理研究中的应用。
In this paper fundamental principle of molecular dynamics simulation is introduced and applications of molecular dynamics to the study of the thermal decomposition of polymers are elaborated.
表皮生长因子受体的三维结构通过同源蛋白模建的方法得到，而抑制剂和靶酶结合复合物结构则通过分子力学和分子动力学结合的方法计算得到。
The 3d structure of EGFR was constructed using homology modeling, and the complex structures between receptor and ligands were predicted by using molecular mechanics and molecular dynamics.
表皮生长因子受体的三维结构通过同源蛋白模建的方法得到，而抑制剂和靶酶结合复合物结构则通过分子力学和分子动力学结合的方法计算得到。
The 3d structure of EGFR was constructed using homology modeling, and the complex structures between receptor and ligands were predicted by using molecular mechanics and molecular dynamics.
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