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首页> 外文期刊>Crystal growth & design >Molecular level insights on the liquid-solid transition of large organics by biased Monte Carlo simulations
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Molecular level insights on the liquid-solid transition of large organics by biased Monte Carlo simulations

机译：通过偏置蒙特卡洛模拟对大型有机物的液-固转变的分子水平见解

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摘要

The transition of computational ensembles of organic molecules from a liquid state to semi- or fully ordered solid phases, simulated by a biased Monte Carlo procedure driving the system via a forced increase of translational correlation, provide a vivid insight of molecular events accompanying the early stages of nucleation. The onset of anisotropy, conformational changes at the transition points, and the swapping of hydrogen bonds on the way to crystallization are portrayed in detail. Energy and density fluctuations are monitored and discussed in connection with molecular structure; complex flexible molecules meet a crystallization barrier in density decrease and destabilization of total configurational energy. The limitations of the procedure are amply discussed, as for optimization of force field and interpretation of the results of a biased, nonequilibrium simulation. Conclusions are given in a spectrum or reliability, from robust to tentative. In any case the procedure allows the tracing of continuous trajectories through phase space, in some cases leading to a correct reproduction of the experimental crystal structures. Force field, method, and computer programs, developed ex novo, are deposited for reproducibility.
机译：有机分子的计算集合体从液态到半有序或完全有序的固相的转变，通过有偏的蒙特卡洛程序模拟，通过强制增加平移相关性来驱动系统，从而为伴随早期阶段的分子事件提供了生动的见解成核。详细描述了各向异性的发生，过渡点的构象变化以及在结晶过程中氢键的交换。结合分子结构监测和讨论能量和密度波动;复杂的柔性分子在密度降低和总构型能量不稳定方面遇到了结晶障碍。充分讨论了该程序的局限性，以优化力场并解释有偏的非平衡模拟的结果。从健壮到试验的结论或范围给出结论。在任何情况下，该程序都允许通过相空间跟踪连续轨迹，在某些情况下，可以正确再现实验晶体结构。从头开发的力场，方法和计算机程序均已存放，以确保可重复性。

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