分子動力学法による遠赤外線スペクトルの研究 (新編集方針に基づく論文)

概要

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Infrared and far infrared rays which have major effects on radiation heat transfer are electro-magnetic waves generated by thermal motions of molecules. This fact makes it possible to estimate the characteristics of emission and/or absorption of thermal radiation by materials by applying simulations of molecular motions. In this study, pure rotational (far infrared) spectra of systems of diatomic molecules are calculated by means of the molecular dynamics method. Rigid body molecules and periodic boundaries are used. Intermolecular interactions are considered assuming a potential function which involves Lennard-Jones and Coulomb terms. Calculations were performed under several densities which correspond to conditions ranging from gas to liquid phases. A typical peak seen in gas phases disappears in liquid phases. Spectra of some systems under intermediate densities are also calculated.
社団法人日本機械学会の論文
1991-09-25