本文主旨在以分子動力學模擬常溫常壓下的水分子團簇在磁場的作用下對團簇結構的影響。模擬的物理空間模型採用三維的週期性邊界條件，水分子的勢能函數採用F3C水勢模型（Flexible three-Centered water model），其中包含鍵角、鍵長、凡得瓦爾力和庫倫靜電力勢能函數，因上述各個勢能函數之數量級差異懸殊，故在時域積分步階採用多重尺度法，以節省計算時間。此外，因為磁場作用的勞倫茲力具有速度之關係，我們採用1999年Spreiter和Walter[所提出的速度和位置的修正計算。
　　我們針對不同的磁場強度對於水分子團簇各種不同數目的水分子鍵結的變化，結果顯示磁場確實對於水團簇結構具有相當大的影響。

　　The main purpose in this research was to discuss the effects on structure of clusters by water cluster of molecular dynamics simulations at ambient temperature and pressure conditions, with influence of magnetic field. The simulated physical space model adopted with the periodic boundary condition of 3-dimension (3D) while the potential function of water molecule Flexible three-Centered water model (F3C), in which contained bond angle, bond length, van der waals and coulomb electrostatic potential function. Because there were great disparities among the order of magnitude of various potential functions, a multiple time scale method in the time-domain integral step was adopted for saving the counting time. In additional, because Lorentz force under the influence of magnetic field is relating to the speed, we used the speed and location advanced by Spreiter and Walter in 1999 to revise and count it.
　　We concluded that the magnetic field indeed had great effect on the structure of clusters based on different intensities of magnetic field would have different bonding changes upon water molecule of clusters at different number.

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