Computer Simulation Techniques and Applications for Soft Crystals

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  • ソフトクリスタルのための計算機シミュレーション技法と応用事例
  • ソフトクリスタル ノ タメ ノ ケイサンキ シミュレーション ギホウ ト オウヨウ ジレイ

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Abstract

<p>Our computer simulation techniques and their applications for analyzing the phase transition process of “Soft Crystals” are introduced. Potential energy that depends on the crystal structure parameters (molecular structure in asymmetric unit, space group, lattice constants) is evaluated by a thermodynamic state quantity called “crystal energy”, which is calculated from the sum of intra and intermolecular interaction energies described by the functions of a crystal force field based on molecular mechanics. When an organometallic complex exhibiting a soft crystal phenomenon is calculated using a crystal force field, it is often necessary to develop new force field parameters. Here, we introduce some cases in which we have developed new parameters and succeeded in reproducing the crystal structures. We also introduce a new method that succeeded in predicting an unknown crystal structure and its physical properties by implementing the diffraction pattern similarity as an evaluation index in the crystal structure prediction method. It is expected to contribute to elucidation of the soft crystal phenomena by finding many crystal polymorphs on the potential energy surface and reproducing their kinetics and thermodynamics.</p>

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