富勒烯-富勒烯碰撞中融合与碎裂的经典分子动力学模拟
Classical molecular dynamics simulations of fusion and fragmentation in fullerene-fullerene collisions
AI总结：
本研究用MBN Explorer对C60富勒烯碰撞融合与碎裂进行经典分子动力学模拟，揭示碎片尺寸分布峰值在二聚体，估算C2发射时间，验证软件广泛适用性。
摘要：
我们展示了使用MBN Explorer软件包对C$_{60}$富勒烯碰撞诱导融合与碎裂进行经典分子动力学模拟的结果。模拟提供了关于融合化合物结构差异的信息，这些差异取决于碰撞过程的运动学条件。对不同初始条件下碎裂动力学的分析表明，产生的分子碎片尺寸分布在二聚体处出现峰值，这与通过优先C$_2$发射实现C$_{60}$碎裂的公认机制一致。我们分析了碰撞粒子的原子轨迹，观察并讨论了不同的碎裂模式。基于所进行的模拟，C$_2$发射的特征时间被估算为碰撞能量的函数。结果与分子碎片的时间飞行实验分布以及早期理论研究进行了比较。通过考虑广泛研究的C$_{60}$--C$_{60}$碰撞案例，我们展示了MBN Explorer软件的广泛能力，该软件可用于通过经典分子动力学研究各种纳米尺度和生物分子系统的碰撞。
英文摘要：
We present the results of classical molecular dynamics simulations of collision-induced fusion and fragmentation of C$_{60}$ fullerenes, performed by means of the MBN Explorer software package. The simulations provide information on structural differences of the fused compound depending on kinematics of the collision process. The analysis of fragmentation dynamics at different initial conditions shows that the size distributions of produced molecular fragments are peaked for dimers, which is in agreement with a well-established mechanism of C$_{60}$ fragmentation via preferential C$_2$ emission. Atomic trajectories of the colliding particles are analyzed and different fragmentation patterns are observed and discussed. On the basis of the performed simulations, characteristic time of C$_2$ emission is estimated as a function of collision energy. The results are compared with experimental time-of-flight distributions of molecular fragments and with earlier theoretical studies. Considering the widely explored case study of C$_{60}$--C$_{60}$ collisions, we demonstrate broad capabilities of the MBN Explorer software, which can be utilized for studying collisions of a broad variety of nanoscale and biomolecular systems by means of classical molecular dynamics.
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