We present the structural, dynamical, and rheological behaviors of theta chains according to the solution type and the molecular architecture, using extensive bead-rod Brownian simulations, and compare them with the corresponding pure ring chain. Through detailed analysis of the properties of theta chains in each solution system, we found that theta chains have their own chain structure for each solution system and, accordingly, a characteristic dynamical behavior in each solution. For example, due to the absence of intra and intermolecular interactions in the free-draining solution system, the theta chain can have a fully stretched structure and can rotate like a conventional linear chain. On the other hand, due to the presence of intra and intramolecular interactions in the dilute solution system, the theta chain can have a spread (or extended) chain configuration that is aligned parallel to the flow-vorticity plane under shear flow, resulting in a two dimensional (2D) planar sheet-like chain structure. Thus, the theta chain alternates between the 2D planar sheet structure and the folded sheet structure during the chain rotation and tumbling cycle. We also found that the structural, dynamical, and rheological properties of the theta chains are highly dependent on the existence of a bridged linear part of the theta chain irrespective of the solution type. Since the bridged part of the theta chain physically prevents chain extension induced by a strong shear flow, the theta chains tend to have a less deformed chain structure than the corresponding pure ring chain. Depending on the length of the branched part of the theta chain, the rotation and tumbling behavior of the theta chain are greatly modified.

我们使用广泛的珠棒布朗模拟，根据溶液类型和分子结构展示了 theta 链的结构、动力学和流变行为，并将它们与相应的纯环链进行了比较。通过对每个解系统中θ链的特性的详细分析，我们发现每个解系统的θ链都有自己的链结构，因此在每个解中都有其特有的动力学行为。例如，由于在自由排水溶液系统中不存在分子内和分子间相互作用，θ链可以具有完全拉伸的结构，并且可以像传统的线性链一样旋转。另一方面，由于稀溶液系统中存在分子内和分子内相互作用，θ 链可以具有在剪切流下平行于流动涡度平面排列的展开（或延伸）链结构，从而产生二维（2D）平面片状链结构。因此，θ 链在链旋转和翻滚循环期间在 2D 平面片结构和折叠片结构之间交替。我们还发现，无论溶液类型如何，θ 链的结构、动力学和流变特性都高度依赖于 θ 链的桥接线性部分的存在。由于 θ 链的桥接部分在物理上阻止了由强剪切流引起的链延伸，因此 θ 链往往具有比相应的纯环链更小的变形链结构。根据 θ 链的分支部分的长度，