Detailed molecular dynamics simulation of the self-diffusion of n-alkane and cis-1,4 polyisoprene oligomer melts

V.A.Harmandaris; M.Doxastakis; V.G.Mavrantzes; D.N.Theodorou

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Detailed molecular dynamics simulation of the self-diffusion of n-alkane and cis-1,4 polyisoprene oligomer melts

机译：正构烷烃和顺式1,4聚异戊二烯低聚物熔体自扩散的详细分子动力学模拟

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Results are presented for the self-diffusion properties of monodisperse n-alkanes and cis-1,4-polyisoprene (PI) oligomer melts, as obtained through detailed atomistic molecular dynamics (MD) simulations. The simulations have been conducted in the NVT statistical ensemble on model systems thoroughly pre-equilibrated through an efficient Monte Carlo (MC) algorithm. Results for the self-diffusion coefficient D as a function of molecular weight M support a scaling law of the form D approx M~b, with b strongly depending o temperature T, for both the n-alkanes and the cis-1,4 PI melts. The simulation results have been fitted to an expression for D involving elements of Rouse dynamics and Cohen-Turnbull-Bueche chain-end (excess free volume) effects, proposed recently by von Meerwall et al. [J.Chem. Phys. 108 4299 (1998)]. Using a geometric analysis involving tesselation of space in Delaunay tetrahedra developed by Greenfield and Theodorou [Macromolecules 26, 5461 (1993)], we have also calculated the excess chain-end free volume of the alkane and cis-1,4 PI melts. Calculated self-diffusivities and apparent activation energies for the two diffeent polymers as a function of their molecular weight M are in excellent agreement with the experimental measurments of von Meerwall et al. (1998).

机译：给出了单分散正构烷烃和顺式1,4-聚异戊二烯（PI）低聚物熔体的自扩散性能的结果，这是通过详细的原子分子动力学（MD）模拟获得的。该仿真已在NVT统计集成中对通过有效的蒙特卡洛（MC）算法完全预先平衡的模型系统进行了仿真。自扩散系数D作为分子量M的函数的结果支持正构烷烃和顺式1,4 PI的比例定律，形式为D约M〜b，b强烈依赖于温度T。融化。 von Meerwall等人最近提出，将模拟结果拟合为D的表达式，该表达式涉及Rouse动力学和Cohen-Turnbull-Bueche链端（自由体积）效应的元素。 [化学学报。物理108 4299（1998）]。使用由Greenfield和Theodorou开发的Delaunay四面体中涉及空间镶嵌的几何分析[Macromolecules 26，5461（1993）]，我们还计算了烷烃和顺式1,4 PI熔体的过量链端自由体积。两种不同聚合物的计算出的自扩散性和表观活化能随分子量M的变化与von Meerwall等人的实验测量非常吻合。（1998）。

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《The Journal of Chemical Physics》 |2002年第1期|共11页
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V.A.Harmandaris; M.Doxastakis; V.G.Mavrantzes; D.N.Theodorou;
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1. Detailed molecular dynamics simulation of the self-diffusion of n-alkane and cis-1,4 polyisoprene oligomer melts [J] . V.A.Harmandaris, M.Doxastakis, V.G.Mavrantzes, The Journal of Chemical Physics . 2002,第1期

机译：正构烷烃和顺式1,4聚异戊二烯低聚物熔体自扩散的详细分子动力学模拟
2. High-Pressure Study of the Local Dynamics of Melt cis-1,4-Polybutadiene and cis-1,4-Polyisoprene [J] . A.Kirpatch, D.B.Adolf Macromolecules . 2004,第4期

机译：高压研究熔体顺式1,4-聚丁二烯和顺式1,4-聚异戊二烯的局部动力学
3. Temperature and pressure effects on local structure and chain packing in cis-1,4-polybutadiene from detailed molecular dynamics simulations [J] . Tsolou G, Harmandaris VA, Mavrantzas VG Macromolecular theory and simulations . 2006,第5期

机译：通过详细的分子动力学模拟，温度和压力对顺式1,4-聚丁二烯局部结构和链堆积的影响
4. ATOMISTIC MOLECULAR DYNAMICS SIMULATION OF THE SELF-DIFFUSION ON n-ALKANE MELTS AND OF BINARY n-ALKANE BLENDS [C] . V.A. Harmandaris, V.G. Mavrantzas, D.N. Theodorou AIChE annual meeting . 2003

机译：正构烷烃熔体和二元正构烷烃共混物自扩散的原子分子动力学模拟
5. Thermodynamic and Transport Properties of Electrolyte Solutions and Melts from Molecular Simulations [D] . ?Young, Jeffrey M. 2020

机译：电解质溶液的热力学和运输性能，分子模拟熔融
6. Thermal Conductivity of Polyisoprene and Polybutadiene from Molecular Dynamics Simulations and Transient Measurements [O] . Aleksandr Vasilev, Tommy Lorenz, Cornelia Breitkopf 2020

机译：聚异戊二烯和聚丁二烯的导热系数的分子动力学模拟和瞬态测量
7. Relationship between the α- and β-relaxation processes in amorphous polymers: Insight from atomistic molecular dynamics simulations of 1,4-polybutadiene melts and blends [O] . Grant D. Smith, Dmitry Bedrov 2007

机译：无定形聚合物中α-和β - 弛豫过程之间的关系：1,4-聚丁二烯熔融和共混物的原子分子动力学模拟的洞察

Detailed molecular dynamics simulation of the self-diffusion of n-alkane and cis-1,4 polyisoprene oligomer melts

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