Process / pipelineComputational simulation
分子动力学
分子动力学（MD）是一种计算技术，通过在特定力场下求解牛顿运动方程来模拟原子和分子的运动。MD由Alder和Wainwright于1957年开创，它从初始位置积分时间相关的原子轨迹，从而预测材料性质、相变和动态行为。它弥合了量子力学（决定原子间作用力）和宏观现象（只能通过实验获得）之间的鸿沟，使得研究时间尺度从飞秒到微秒、长度尺度从埃到数百纳米成为可能。
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来源
- Alder, B. J., & Wainwright, T. E. (1957). Phase transition for a hard sphere system. The Journal of Chemical Physics, 27(5), 1208-1209. DOI: 10.1063/1.1743957 ↗
- Frenkel, D., & Smit, B. (2002). Understanding Molecular Simulation: From Algorithms to Applications (2nd ed.). Academic Press. link ↗
- Rapaport, D. C. (2004). The Art of Molecular Dynamics Simulation (2nd ed.). Cambridge University Press. DOI: 10.1017/CBO9780511816581 ↗
如何引用本页
ScholarGate. (2026, June 3). Molecular Dynamics (MD) Simulation. ScholarGate. https://scholargate.app/zh/materials-science/molecular-dynamics
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