Cooee沥青II：线性沥青质纳米聚集体的稳定性
Cooee bitumen II: Stability of linear asphaltene nanoaggregates
摘要：
沥青质和较小的芳香族分子倾向于在沥青中形成线性纳米聚集体。多年来，沥青经历化学老化，在此过程中，纳米聚集体的尺寸增加。这种增加与沥青的粘度和脆性增加有关，最终导致道路恶化。本文着重于理解纳米聚集体尺寸和稳定性背后的机制。我们使用分子动力学模拟来量化在静止状态下具有给定尺寸的纳米聚集体的概率。为了模拟这种复杂的行为，我们选择首先考虑简单的情况下，只有沥青质分子在纳米聚集体计数。我们使用了主方程方法和相关的统计力学模型。线性沥青质纳米聚集体表现为刚性线性链。最复杂的情况下，所有的芳香族分子被计算在一个nanoaggregate然后讨论。所有芳香族分子计数的线性聚集体似乎表现为柔性线性链。
英文摘要：
Asphaltene and smaller aromatic molecules tend to form linear nanoaggregates in bitumen.Over the years bitumen undergoes chemical aging and during this process, the size of the nanoaggregate increases. This increase is associated with an increase in viscosity and brittleness of the bitumen, eventually leading to road deterioration. This paper focuses on understanding the mechanisms behind nanoaggregate size and stability. We used molecular dynamics simulations to quantify the probability of having a nanoaggregate of a given size in the stationary regime. To model this complicated behavior, we chose first to consider the simple case where only asphaltene molecules are counted in a nanoaggregate. We used a master equation approach and a related statistical mechanics model. The linear asphaltene nanoaggregates behave as a rigid linear chain. The most complicated case where all aromatic molecules are counted in a nanoaggregate is then discussed. The linear aggregates where all aromatic molecules are counted seem to behave as a flexible linear chain.
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