Department of Physical and Theoretical Chemistry, School of Chemistry, University of Nottingham, University Park, Nottingham NG7 2 RD, UK.
Phys Chem Chem Phys. 2014 Feb 21;16(7):3077-86. doi: 10.1039/c3cp54571g. Epub 2014 Jan 8.
Molecular dynamics calculations have been undertaken to simulate the collision of a solid, rotating nanoparticle with a planar, two-dimensional surface at thermal velocities (linear and rotational) equivalent to 500 K. During the course of a collision, mechanisms have been introduced into the simulation process that allows for the dissipation of kinetic energy and for components of linear and angular velocity to couple. Although previous studies of particle-particle collisions have used a similar energy dissipation procedure, in these first calculations on particle-surface collisions, it is found that the mechanism actually facilitates the movement of particles across a surface. It is also shown that the direction of travel of particles on a surface is strongly influenced by their rotational motion.
已进行分子动力学计算，以模拟以 500 K 的热速度（线性和旋转）撞击平面二维表面的固体旋转纳米颗粒。在碰撞过程中，已在模拟过程中引入了一些机制，以允许耗散动能并使线性和角速度分量耦合。尽管先前的颗粒-颗粒碰撞研究使用了类似的能量耗散过程，但在这些颗粒-表面碰撞的首次计算中，发现该机制实际上促进了颗粒在表面上的运动。还表明，颗粒在表面上的运动方向受其旋转运动的强烈影响。
