Thermal Behavior of Caged Silsesquioxane (POSS) Studied by Molecular Dynamics Simulations |
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Authors: | Hiroshi Abe Ryunosuke Note Hiroshi Mizuseki Yoshiyuki Kawazoe Junko Habasaki Ikuyoshi Tomita |
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Affiliation: | 1. Department of Electronic Chemistry, Interdisciplinary Graduate School of Science and Engineering, Tokyo Institute of Technology, Yokohama, 226-8502, Japan 2. Institute for Materials Research, Tohoku University, Sendai, 980-8577, Japan 3. Department of Innovation and Engineered Materials, Interdisciplinary Graduate School of Science and Engineering, Tokyo Institute of Technology, Yokohama, 226-8502, Japan
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Abstract: | In order to simulate the thermal behavior of one of the most useful inorganic–organic hybrid materials, octa-functional polyhedral oligomeric silsesquioxane (POSS), molecular dynamics (MD) simulations of crystals of POSSs having methyl, i-butyl, and cyclopentyl substituents were performed using the universal force field. The crystal structures obtained by the MD calculations were in good agreement with those reported based on experimental results. On the basis of their molecular expansion behaviors, the lattice lengths were also evaluated, from which the expansion of each lattice length as a function of temperature was found to be dependent upon the substituents. |
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