Developing coarse-grained force fields for polystyrene with different chain lengths from atomistic simulation

被引：0
|
作者：
Shuling Rao
Xuejin Li
Haojun Liang
机构：
[1] University of Science and Technology of China,Hefei National Laboratory for Physical Sciences at Microscale, Department of Polymer Science and Engineering
来源：
Macromolecular Research | 2007年 / 15卷
关键词：
coarse-grained; atomistic simulation; polystyrene;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
We developed a coarse-grained force field and have extended it to polystyrene with longer chain length. A systematic method was introduced and was utilized to explain how the coarse-grained force field for polystyrene could be developed from the atomistic simulation in the paper. We elected to use polystyrene with different chain lengths of 20, 40 and 80 monomers in this study. In three cases, we utilized the same new mapping scheme. The coarsegrained force field does reproduce the bond, angle, and radial distribution of the atomistic model. The coarse-grained model proved successful, as shown by analyses of the static and dynamic properties of different chain lengths.
引用
收藏
页码：610 / 616
页数：6
相关论文
共 50 条
  • [1] Developing coarse-grained force fields for polystyrene with different chain lengths from atomistic simulation
    Rao, Shuling
    Li, Xuejin
    Liang, Haojun
    MACROMOLECULAR RESEARCH, 2007, 15 (07) : 610 - 616
  • [2] Developing coarse-grained force fields for PNIPAM single chain from the atomistic model
    Wang, Zilu
    He, Xuehao
    2009 3RD INTERNATIONAL CONFERENCE ON BIOINFORMATICS AND BIOMEDICAL ENGINEERING, VOLS 1-11, 2009, : 177 - 180
  • [3] Developing coarse-grained force fields for cis-poly(1,4-butadiene) from the atomistic simulation
    Li, XJ
    Ma, XJ
    Huang, L
    Liang, HJ
    POLYMER, 2005, 46 (17) : 6507 - 6512
  • [4] Hierarchical modeling of polystyrene: From atomistic to coarse-grained simulations
    Harmandaris, V. A.
    Adhikari, N. P.
    van der Vegt, N. F. A.
    Kremer, K.
    MACROMOLECULES, 2006, 39 (19) : 6708 - 6719
  • [5] Coarse-grained atomistic simulation of dislocations
    Xiong, Liming
    Tucker, Garritt
    McDowell, David L.
    Chen, Youping
    JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 2011, 59 (02) : 160 - 177
  • [6] Coarse-Grained Polymer Melts Based on Isolated Atomistic Chains: Simulation of Polystyrene of Different Tacticities
    Fritz, Dominik
    Harmandaris, Vagelis A.
    Kremer, Kurt
    van der Vegt, Nico F. A.
    MACROMOLECULES, 2009, 42 (19) : 7579 - 7588
  • [7] Developing a coarse-grained force field for the diblock copolymer poly(styrene-b-butadiene) from atomistic simulation
    Li, Xuejin
    Kou, Dazhi
    Rao, Shuling
    Liang, Haojun
    JOURNAL OF CHEMICAL PHYSICS, 2006, 124 (20):
  • [8] Multiscale approach to developing universal coarse-grained peptide force fields
    Thorpe, Ian F.
    Hills, Ronald D.
    Voth, Gregory A.
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2009, 237
  • [9] Macroscopic Properties of Hypercrosslinked Polystyrene Networks: An Atomistic and Coarse-Grained Molecular Dynamics Simulation
    Glagolev, Mikhail K.
    Lazutin, Alexei A.
    Vasilevskaya, Valentina V.
    MACROMOLECULAR SYMPOSIA, 2015, 348 (01) : 14 - 24
  • [10] Hybrid simulations: combining atomistic and coarse-grained force fields using virtual sites
    Rzepiela, Andrzej J.
    Louhivuori, Martti
    Peter, Christine
    Marrink, Siewert J.
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2011, 13 (22) : 10437 - 10448
12345