分子模擬與表面科學

Molecular Simulation and Surface Science

10.6623/chem.1994028

相克東(Keh-Dong Shiang)

化學

52卷2期（1994 / 06 / 01）

215 - 220

繁體中文

在各種科學領域內，電腦模擬方法是目前已建立的非常有效工具。因可藉此來探索一些複雜的系統與深入了解原子的行為，如表面科學裡的氣、固態原子、分子在晶體表面上的現象。在本文中，介紹了兩種分子模擬方法:一種是分子動力模擬(Molecular Dynamics Simulation)，另一種是蒙地卡羅怯(Monte-Carlo method) 。此兩方法皆需一合適的作用位能。後者對於分子系統組態空間演變與了解，是非常有用，但有關與時間的訊息則無法獲知，必得依賴於前法。分子動力模擬則是利用牛頓運動方程式，求得其解。應用此法，最後介紹了二度空間影像軌跡，來描繪原子表面擴散運動的情形。

Computer simulation methods are currently the established and powerful tools in many branches of science. Since these approaches allow researcher to investigate the complex systems and gain insight into the atomic behaviors, which are now being used to study a number of aspects of gas or solid atoms/molecules on various crystal surfaces. In this paper we focus on the two popular molecular simulation methods. One is the Molecular Dynamics (MD) simulation, and the other is the Monte Carlo (MC) method. Both models are based upon the proper atom-atom potentials. The Monte Carlo methods are very useful for probing the configuration space of a molecular system, but to obtain information about the time dependence of such systems, molecular dynamics method must be used. Molecular dynamics is simply the solution of Newton's equations of motion for many particles in a specified volume and with a specified total energy. By employing MD simulation, an example of the two-dimensional image trajectory of the surface diffusion is lastly illustrated.