We present results from detailed, atomistic molecular dynamics (MD) simulations of pure, strictly monodisperse linear and ring poly(ethylene oxide) (PEO) melts under equilibrium and nonequilibrium (shear flow) conditions. The systems examined span the regime of molecular weights (M_w) from sub-Rouse (M_w < M_e) to reptation (M_w ∼ 10 M_e), where M_e denotes the characteristic entanglement molecular weight of linear PEO. For both PEO architectures (ring and linear), the predicted chain center-of-mass self-diffusion coefficients D_G as a function of PEO M_w are in remarkable agreement with experimental data. From the flow simulations under shear, we have extracted and analyzed the zero-shear viscosity of ring and linear PEO melts as a function of M_w.

中文翻译：

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来自详细分子动力学模拟的我周围交叉区域中环状聚合物构象和粘度的比例定律

我们提供了在平衡和非平衡（剪切流）条件下对纯、严格单分散的线性和环状聚环氧乙烷 (PEO) 熔体进行详细的原子分子动力学 (MD) 模拟的结果。所研究的系统跨越了从亚罗斯 ( M _w < M _e ) 到蠕变 ( M _w ~ 10 M _{e ) 的分子量 (} M _w ) 范围，其中M _e表示线性 PEO 的特征缠结分子量。对于两种 PEO 架构（环形和线性），预测的链质心自扩散系数D _G作为 PEO M的函数_w与实验数据非常一致。从剪切下的流动模拟中，我们提取并分析了环状和线性 PEO 熔体的零剪切粘度与M _w的函数关系。