Static structure of sodium polystyrene sulfonate solutions obtained through a coarse-grained model

被引：2
|
作者：
Jacinto-Mendez, Damian [1 ,2 ]
Villada-Balbuena, Mario [2 ]
Cruz Y Cruz, Sara G. [1 ]
Carbajal-Tinoco, Mauricio D. [2 ]
机构：
[1] UPIITA, Inst Politecn Nacl, Cd De Mexico, Mexico
[2] Inst Politecn Nacl, Ctr Invest & Estudios Avanzados, Dept Fis, Av IPN 2508, Cd De Mexico 07360, Mexico
来源：
MOLECULAR PHYSICS | 2018年 / 116卷 / 17期
关键词：
Coarse-grained; model; polyelectrolyte; Brownian dynamics; static structure; EFFECTIVE PAIR POTENTIALS; RAY SOLUTION SCATTERING; POLYELECTROLYTE SOLUTIONS; MOLECULAR-DYNAMICS; X-RAY; SIMULATION; SALT; CONDENSATION; CONFORMATION; COMPLEXES;
D O I：
10.1080/00268976.2018.1471225
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
We present a model based on effective pair interactions to describe the arrangement of sodium polystyrene sulfonate chains in suspension. The potential functions are obtained from the analysis of all-atom simulations and they are the main ingredient of a Brownian dynamics simulation. The resulting configurations are used to reconstruct the corresponding scattering intensity spectra that have the main features of experimental patterns. This coarse-grained model in conjunction with the reconstruction scheme allows us to gain some insights on the structural properties of a polyelectrolyte in solution. [GRAPHICS] .
引用
收藏
页码：2244 / 2253
页数：10
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