Molecular dynamics simulation of poly(p-xylylene):: Bulk phase and a single molecule

被引：6
|
作者：
Gotlib, Igor Yu.
Piotrovskaya, Elena M.
de Leeuw, Simon W.
机构：
[1] St Petersburg State Univ, Dept Chem, St Petersburg 198504, Russia
[2] Delft Univ Technol, DelftChemTech, NL-2628 BL Delft, Netherlands
来源：
JOURNAL OF PHYSICAL CHEMISTRY C | 2007年 / 111卷 / 18期
关键词：
D O I：
10.1021/jp0662348
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：
The bulk phase of poly(p-xylylene) (PPX) at 295-595 K and isolated PPX chains at 195-995 K have been simulated by molecular dynamics using TraPPE-UA model potentials. Thermodynamic properties, molecular mobility, and structural characteristics have been studied. Transitions observed when heating the model systems have been examined. It has been found that the simple model potential allows us to reproduce satisfactorily a number of experimental characteristics of PPX at relatively high temperatures when experiment shows formation of conformationally disordered phases.
引用
收藏
页码：6613 / 6620
页数：8
相关论文
共 50 条
  • [31] Chemical surface modification of poly(p-xylylene) thin films
    Herrera-Alonso, M
    McCarthy, TJ
    LANGMUIR, 2004, 20 (21) : 9184 - 9189
  • [32] Cryochemical Synthesis of Mn-Containing Poly(p-Xylylene)
    L. Alexandrova
    D. Likhatchev
    S. Muhl
    R. Salcedo
    G. Gerasimov
    I. Kardash
    Journal of Inorganic and Organometallic Polymers, 1998, 8 : 157 - 166
  • [33] Optical centers of luminescence in thermally treated poly(p-xylylene)
    Nurmukhametov, RN
    Volkova, LV
    Pebalk, AV
    Mailyan, KA
    Kir'yanova, TV
    Kardash, IE
    VYSOKOMOLEKULYARNYE SOEDINENIYA SERIYA A & SERIYA B, 1998, 40 (10): : 1625 - 1628
  • [34] GAS-PERMEABILITY AND STRUCTURE OF SULFONATED POLY(P-XYLYLENE)
    SOCHILIN, VA
    PEBALK, AV
    SEMENOV, VI
    SEVOSTYANOV, MA
    KARDASH, IE
    VYSOKOMOLEKULYARNYE SOEDINENIYA SERIYA A & SERIYA B, 1993, 35 (09): : A1480 - A1485
  • [35] High strength and high modulus fibers of poly(p-xylylene)
    van der Werff, H.
    Pennings, A.J.
    Polymer Bulletin, 1988, 19 (06): : 587 - 594
  • [36] Cryochemical synthesis of Mg-containing poly(p-xylylene)
    Alexandrova, LN
    Sochilin, VA
    Gerasimov, GN
    Kardash, IE
    POLYMER, 1997, 38 (03) : 721 - 724
  • [37] Synthesis and Properties of poly(p-xylylene)-Molybdenum Oxide Nanocomposites
    Nesmelov, A. A.
    Zavyalov, S. A.
    Malakhov, S. N.
    Bakirov, A. V.
    Kondratev, O. A.
    Streltsov, D. R.
    Veligzhanin, A. A.
    Khramov, E. V.
    Trofimov, A. D.
    Minnekhanov, A. A.
    Emelyanov, A. V.
    Demin, V. A.
    Chvalun, S. N.
    RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY B, 2023, 17 (04) : 826 - 834
  • [38] Memristors Based on Poly(p-xylylene) with Embedded Silver Nanoparticles
    Matsukatova, A. N.
    Emelyanov, A., V
    Minnekhanov, A. A.
    Sakharutov, D. A.
    Vdovichenko, A. Yu
    Kamyshinskii, R. A.
    Demin, V. A.
    Rylkov, V. V.
    Forsh, P. A.
    Chvalun, S. N.
    Kashkarov, P. K.
    TECHNICAL PHYSICS LETTERS, 2020, 46 (01) : 73 - 76
  • [39] Chemical surface modification and heparinization of poly (p-xylylene) membranes
    Pu Hongting
    Wang Yongxing
    Kong Xiangqing
    Wan Decheng
    ACTA POLYMERICA SINICA, 2007, (08): : 719 - 724
  • [40] POLY 24-Progress in understanding the formation of poly(p-xylylene) coatings
    Beach, William F.
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2008, 235
12345