Exploration of NVE classical trajectories as a tool for molecular crystal structure prediction, with tests on ice polymorphs

被引:20
作者
Buch, V. [1 ]
Martonak, R.
Parrinello, M.
机构
[1] Hebrew Univ Jerusalem, Fritz Haber Inst Mol Dynam, IL-91904 Jerusalem, Israel
[2] ETH, Inst Computat Sci, CH-6900 Lugano, Switzerland
[3] ETH, Dept Chem & Appl Biosci, CH-6900 Lugano, Switzerland
基金
以色列科学基金会;
关键词
D O I
10.1063/1.2198533
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
Following an initial Communication [Buch , J. Chem. Phys. 123, 051108 (2005)], a new molecular-dynamics-based approach is explored to search for candidate crystal structures of molecular solids corresponding to minima of the enthalpy. The approach is based on the observation of phase transitions in an artificial periodic system with a small unit cell and relies on the existence of an optimal energy range for observing freezing to low-lying minima in the course of classical trajectories. Tests are carried out for O structures of nine H2O-ice polymorphs. NVE trajectories for a range of preimposed box shapes display freezing to the different crystal polymorphs whenever the box dimensions approximate roughly the appropriate unit cell; the exception is ice II for which freezing requires unit cell dimensions close to the correct ones. In an alternate version of the algorithm, an initial box shape is picked at random and subsequently readjusted at short trajectory intervals by enthalpy minimization. Tests reveal the existence of ice forms which are "difficult" and "easy" to locate in this way. The former include ice IV, which is also difficult to crystallize experimentally from the liquid, and ice II, which does not interface with the liquid in the phase diagram. On the other hand, the latter crystal search procedure located successfully the remaining seven ice polymorphs, including ice V, which corresponds to the most complicated structure of all ice phases, with a monoclinic cell of 28 molecules. (c) 2006 American Institute of Physics.
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页数:11
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共 40 条
  • [1] SUPERCOOLING OF WATER BELOW THE ANOMALOUS RANGE NEAR 226 K
    BARTELL, LS
    HUANG, JF
    [J]. JOURNAL OF PHYSICAL CHEMISTRY, 1994, 98 (31) : 7455 - 7457
  • [2] CLUSTERS, MELTING, FREEZING AND PHASE-TRANSITIONS - INTRODUCTORY LECTURE
    BERRY, RS
    [J]. JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS, 1990, 86 (13): : 2343 - 2349
  • [3] A new molecular-dynamics based approach for molecular crystal structure search -: art. no. 051108
    Buch, V
    Martonák, R
    Parrinello, M
    [J]. JOURNAL OF CHEMICAL PHYSICS, 2005, 123 (05)
  • [4] Simulations of H2O solid, liquid, and clusters, with an emphasis on ferroelectric ordering transition in hexagonal ice
    Buch, V
    Sandler, P
    Sadlej, J
    [J]. JOURNAL OF PHYSICAL CHEMISTRY B, 1998, 102 (44) : 8641 - 8653
  • [5] EVOLUTIONARY PROGRAMMING TECHNIQUES FOR PREDICTING INORGANIC CRYSTAL-STRUCTURES
    BUSH, TS
    CATLOW, CRA
    BATTLE, PD
    [J]. JOURNAL OF MATERIALS CHEMISTRY, 1995, 5 (08) : 1269 - 1272
  • [6] In situ observations of a high-pressure phase of H2O ice
    Chou, IM
    Blank, JG
    Goncharov, AF
    Mao, HK
    Hemley, RJ
    [J]. SCIENCE, 1998, 281 (5378) : 809 - 812
  • [7] A third blind test of crystal structure prediction
    Day, GM
    Motherwell, WDS
    Ammon, HL
    Boerrigter, SXM
    Della Valle, RG
    Venuti, E
    Dzyabchenko, A
    Dunitz, JD
    Schweizer, B
    van Eijck, BP
    Erk, P
    Facelli, JC
    Bazterra, VE
    Ferraro, MB
    Hofmann, DWM
    Leusen, FJJ
    Liang, C
    Pantelides, CC
    Karamertzanis, PG
    Price, SL
    Lewis, TC
    Nowell, H
    Torrisi, A
    Scheraga, HA
    Arnautova, YA
    Schmidt, MU
    Verwer, P
    [J]. ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS, 2005, 61 : 511 - 527
  • [8] Cryptic crystallography
    Desiraju, GR
    [J]. NATURE MATERIALS, 2002, 1 (02) : 77 - 79
  • [9] Topological defects and bulk melting of hexagonal ice
    Donadio, D
    Raiteri, P
    Parrinello, M
    [J]. JOURNAL OF PHYSICAL CHEMISTRY B, 2005, 109 (12) : 5421 - 5424
  • [10] Exercises in prognostication: Crystal structures and protein folding
    Dunitz, JD
    Scheraga, HA
    [J]. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 2004, 101 (40) : 14309 - 14311