Modelling simultaneous chain‐end and random scissions using the fixed pivot technique
Modelling simultaneous chain‐end and random scissions using the fixed pivot technique
复制标题
使用固定枢轴技术对同时链端和随机断裂进行建模
DOI：
10.1002/cjce.22957
复制
发表时间：
2018
影响因子：
2.1
通讯作者：
H. K. Yeoh
中科院分区：
文献类型：
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作者：
Yong Kuen Ho;P. Doshi;H. K. Yeoh
在这项研究中，我们首次证明了聚合物的随机和链端断裂都可以通过离散连续网格策略的优雅实现在统一的固定枢轴（FP）框架上进行模拟。在求解完整的精确方程组时仅使用一小部分计算费用就实现了，FP解决方案与具有宽尺寸分布的聚合物的精确解决方案进行了很好的基准测试，该聚合物通常是天然聚合物在不同程度上高达100（105）。这是实现尽管使用一个有效的计算技术，以获得精确的解决方案。此外，新的观察揭示了当前网格化策略的额外优势，即可以调整离散分区的数量以提高解的精度，同时保持待解方程的总数。FP技术在过去被报道在纯聚集的情况下过度预测，对于纯随机切割也表现出轻微的过度预测。这种行为的来源是进一步发现，导致离散支点的数量的选择的修订指南。
In this study, for the first time we demonstrated that both random and chain‐end scissions of polymers can be simulated on a unified Fixed Pivot (FP) framework through an elegant implementation of a discrete‐continuous meshing strategy. Achieved using only a fraction of computational expense in solving the full set of exact equations, the FP solutions benchmarked very well against the exact solutions for a polymer with a broad size distribution typical of natural polymers at different degrees of up to ∼O(105). This is attained despite the use of an efficient computational technique to obtain the exact solutions. Moreover, new observations revealed an additional strength of the current meshing strategy, in that the number of the discrete partitions can be adjusted to improve the accuracy of the solution while retaining the total number of equations to be solved. The FP technique, which in the past was reported to over‐predict in cases of pure aggregation, also exhibits marginal over‐prediction for pure random scission. The source of this behaviour is further uncovered, leading to a revised guideline on the choice of the number of discrete pivots.