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
相关论文
共 50 条
  • [31] A coarse-grained model for DNA origami
    Reshetnikov, Roman V.
    Stolyarova, Anastasia V.
    Zalevsky, Arthur O.
    Panteleev, Dmitry Y.
    Pavlova, Galina V.
    Klinov, Dmitry V.
    Golovin, Andrey V.
    Protopopova, Anna D.
    [J]. NUCLEIC ACIDS RESEARCH, 2018, 46 (03) : 1102 - 1112
  • [32] Coarse-grained model for a molecular crystal
    Gee, Richard H.
    Wu, Christine
    Maiti, Amitesh
    [J]. APPLIED PHYSICS LETTERS, 2006, 89 (02)
  • [33] REVLD: A coarse-grained model for polymers
    Bailey, A. G.
    Lowe, C. P.
    Sutton, A. P.
    [J]. COMPUTER PHYSICS COMMUNICATIONS, 2009, 180 (04) : 594 - 599
  • [34] Interphase Structure in Silica-Polystyrene Nanocomposites: A Coarse-Grained Molecular Dynamics Study
    Ghanbari, Azadeh
    Ndoro, Tinashe V. M.
    Leroy, Frederic
    Rahimi, Mohammad
    Boehm, Michael C.
    Mueller-Plathe, Florian
    [J]. MACROMOLECULES, 2012, 45 (01) : 572 - 584
  • [35] A Quantitative Coarse-Grained Model of Sugars
    Graham, James A.
    Khalid, Syma
    Essex, Jonathan
    [J]. BIOPHYSICAL JOURNAL, 2016, 110 (03) : 643A - 643A
  • [36] New coarse-grained DNA model
    Kikot I.P.
    Savin A.V.
    Zubova E.A.
    Mazo M.A.
    Gusarova E.B.
    Manevitch L.I.
    Onufriev A.V.
    [J]. Biophysics, 2011, 56 (3) : 387 - 392
  • [37] Martini coarse-grained model for polyethylenimine
    Mahajan, Subhamoy
    Tang, Tian
    [J]. JOURNAL OF COMPUTATIONAL CHEMISTRY, 2019, 40 (03) : 607 - 618
  • [38] Transferability of a coarse-grained atactic polystyrene model: the non-bonded potential effect
    Xiao, Qiang
    Guo, Hongxia
    [J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2016, 18 (43) : 29808 - 29824
  • [39] Hierarchical modeling of polystyrene: From atomistic to coarse-grained simulations
    Harmandaris, V. A.
    Adhikari, N. P.
    van der Vegt, N. F. A.
    Kremer, K.
    [J]. MACROMOLECULES, 2006, 39 (19) : 6708 - 6719
  • [40] Permeability of antioxidants through a lipid bilayer model with coarse-grained simulations
    Aceves-Luna, Hugo
    Glossman-Mitnik, Daniel
    Flores-Holguin, Norma
    [J]. JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, 2023,
12345