Atomistic modelling of ferroelectric liquid crystals

被引：4
作者：
Paschek, D [1 ]
Yakovenko, SY
Muravski, AA
Geiger, A
机构：
[1] Univ Dortmund, Dept Chem Phys, D-44221 Dortmund, Germany
[2] Inst Appl Phys Probl, Minsk 220064, BELARUS
来源：
FERROELECTRICS | 1998年 / 212卷 / 1-4期
关键词：
molecular dynamics simulations; ab initio calculations; ferroelectric liquid crystals;
D O I：
10.1080/00150199808217350
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
We have derived a detailed atomistic model for a-compound exhibiting typical molecular features of ferroelectric liquid crystalline substances. We show that common general purpose forcefields like CHARMm need to be improved in order to reach an acceptable degree of accuracy. A generally applicable route to derive forcefield parameters using ab initio me;hods is introduced. First results of molecular dynamics simulations of smectic phases are reported.
引用
收藏
页码：45 / 53
页数：9
相关论文
共 50 条
  • [31] Enhanced photoluminescence in gold nanoparticles doped ferroelectric liquid crystals
    Kumar, A.
    Prakash, J.
    Mehta, D. S.
    Biradar, A. M.
    Haase, W.
    APPLIED PHYSICS LETTERS, 2009, 95 (02)
  • [32] Dielectric properties of ferroelectric liquid crystals with lateral group in the core
    Bubnov, A
    Glogarová, N
    Hamplová, W
    Kaspar, N
    XIV CONFERENCE ON LIQUID CRYSTALS: CHEMISTRY, PHYSICS, AND APPLICATIONS, 2001, 4759 : 145 - 150
  • [33] Ferroelectric liquid crystals with extremely wide SmC* phase range
    Hamplová, V
    Kaspar, M
    Novotná, V
    Glogarová, M
    FERROELECTRICS, 2002, 276 : 45 - 54
  • [34] Polar and tilt modes in the ferroelectric SmC☆ phase in liquid crystals
    Cepic, Mojca
    Zeks, Bostjan
    PHASE TRANSITIONS, 2012, 85 (10) : 930 - 937
  • [35] Birefringence and optical rotation in chiral ferroelectric and antiferroelectric liquid crystals
    Musevic, I
    Skarabot, M
    Kityk, AV
    Blinc, R
    Moro, D
    Heppke, G
    FERROELECTRICS, 1997, 203 (1-4) : 133 - 151
  • [36] Arrays of charged (±2π)-twist disclinations in ferroelectric liquid crystals
    Lejcek, L
    CZECHOSLOVAK JOURNAL OF PHYSICS, 2001, 51 (08) : 805 - 818
  • [37] Dielectric response of ferroelectric liquid crystals in samples of finite thickness
    Glogarova, M.
    Novotna, V.
    Bubnov, A.
    FERROELECTRICS, 2018, 532 (01) : 20 - 27
  • [38] Surface constraints controlled structural dynamics of ferroelectric liquid crystals
    Bawa, Ambika
    Choudhary, Amit
    Sharma, Gunjan
    Rajesh
    Singh, Surinder P.
    Biradar, Ashok M.
    APPLIED SURFACE SCIENCE, 2020, 526 (526)
  • [39] The effect of the sample thickness on the collective modes in ferroelectric liquid crystals
    Novotná, V
    Tsyganenko, O
    Glogarová, M
    Rychetsky, I
    Hamplová, V
    Kaspar, M
    FERROELECTRICS, 2000, 241 (1-4) : 239 - 246
  • [40] Photovoltaic Effects in Ferroelectric Liquid Crystals based on Phenylterthiophene Derivatives
    Seki, Atsushi
    Funahashi, Masahiro
    CHEMISTRY LETTERS, 2016, 45 (06) : 616 - 618
12345