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Systematic Coarse Graining of a High-Performance Polyimide

机译：高性能聚酰亚胺的系统粗粒化

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An important high-temperature polyimide, namely HFPE-30, has been coarse grained to three different levels of detail. It has been shown that while it is possible to successfully calibrate bonded and non-bonded forcefields and attain realistic densities with all levels of coarse graining, reproducing chain structures and dynamic properties requires an adequate level of atomistic detail to be retained. A model that coarse grains the HFPE-30 molecule into eight beads, approximates both chain structure and dynamic properties well. Alternately, the unrealistically fast dynamics in coarse-grained models can be slowed down by increasing the thermal coupling constant by a scaling factor that is estimated by comparing mean square displacements in detailed atomistic and coarse-grained simulations. In general, stress-strain responses of coarse-grained systems do not match those of the detailed atomic systems except when the coarse graining involves eight beads. In cases where lesser number of beads are used, slowing the dynamics down by the estimated scaling factor takes the stress-strain response of the coarse-grained system close to that of the detailed atomistic one.
机译：重要的高温聚酰亚胺HFPE-30已粗粒化为三个不同的细节级别。已经表明，尽管可以成功地校准键合力场和非键合力场，并在所有级别的粗粒度下获得实际密度，但要重现链结构和动态特性，则必须保留足够水平的原子细节。该模型将HFPE-30分子粗粒化为八个小珠，很好地近似了链结构和动力学特性。或者，可以通过按比例系数增加热耦合常数来减慢粗粒度模型中不切实际的快速动力学，该比例因子是通过在详细的原子模拟和粗粒度模拟中比较均方位移来估算的。通常，除非粗晶粒涉及八个珠，否则粗晶粒系统的应力应变响应与详细原子系统的应力应变响应不匹配。在使用较少数量的珠子的情况下，通过估计比例因子降低动力学速度会使粗粒系统的应力应变响应接近于详细的原子系统。

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