Molecular Dynamic Studies of the Charge-Transfer Reaction by the Crossed-Molecule-Ionic Beam Method 用交叉分子&离子束法研究电荷转移反应分子动态学
And the breakthrough curves of simulating industrial mixture gases on metal modified 13X zeolite molecular sieve active carbon II active carbon III were measured by dynamic method. 采用动态法测量了模拟工业混合气在金属改性的13X沸石分子筛、活性炭Ⅱ、活性炭Ⅲ上的穿透曲线;
A structure model of LaCl_3-KCl melt was calculated with molecular dynamic ( MD) computer simulation method. The partial radical distribution function, coordination number and bond-angle distributions were obtained. 用分子动力学计算机模拟方法研究了LaCl3KCl熔体的结构和输运性质,获得了熔体的偏径向分布函数、配位数、键角分布及均方位移等信息。
The three-dimensional geometry and strain field are simulated systematic by molecular dynamic method, discrete element and grid method. 运用分子动力学、离散元法和大变形网格法对脆性断层的形成过程、三维几何形态和应变场进行了系统的数值模拟。
The time step in a molecular dynamic method is defined as a function of the largest acceleration, the largest velocity and the largest allowed space step of a particle. 将传统分子动力学方法中时间积分步长定义成粒子的最大加速度、最大速度和变化的最大允许空间步长的函数,并给出了空间步长的确定方法。
Base on the modified Maxwell-Wagner model, the structure of ER fluids under both electric field and shear flow and the shear stress evolution are simulated by molecular dynamic method. 本工作还基于修正Maxwell-Wagner模型,利用分子动力学模拟方法模拟电流变液在电场和剪切场共同作用下的结构以及剪切应力随时间变化的相应过程。
By using molecular dynamic combined total energy calculation method, we studied the phase transition of CS2 at room temperature and high pressure. 我们采用分子动力学结合总能计算方法计算了二硫化碳在常温高压下的性质。
With the development of computer technique, molecular dynamic simulations have become an important method, which supply valuable results for the traditional experiments. 随着计算机技术的不断发展和提高,分子动力学模拟方法已经逐渐成为一项重要的研究手段,其研究结果也成为对传统实验方法的重要支持和补充。