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2023 Fiscal Year Final Research Report

Elucidation of correlation of heat and charge transports in molecular materials based on the phonon

Research Project

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Project/Area Number 20K15353
Research Category

Grant-in-Aid for Early-Career Scientists

Allocation TypeMulti-year Fund
Review Section Basic Section 35030:Organic functional materials-related
Research InstitutionMaizuru National College of Technology

Principal Investigator

Kojima Hirotaka  舞鶴工業高等専門学校, その他部局等, 准教授 (70713634)

Project Period (FY) 2020-04-01 – 2024-03-31
Keywords分子動力学計算 / 非平衡計算 / 熱輸送 / フォノン解析 / 有機熱電材料
Outline of Final Research Achievements

In organic thermoelectric materials, which have been investigated in recent years, quantum chemical calculations and molecular vibration analysis were carried out on molecular vibrations and phonons that are important for thermal and thermoelectric properties. In order to identify phonons that contribute to thermal and electrical conduction and the structure-property relationship, non-equilibrium molecular dynamics calculations were performed, and the heat transmittion inside the materials was observed by applying temperature differences to organic materials and composite materials modeled on a computer. Some preferable results such as temperature distribution including thermal conductivity estimated by the amount of heat flowing in and out of the material and parameters for evaluating the thermal properties were obtained by analyzing the trajectory.

Free Research Field

有機熱電変換

Academic Significance and Societal Importance of the Research Achievements

次世代のエネルギー材料である熱電材料などとして期待される一方で,有機物における熱的性質や電気的性質との関係性などはこれまで十分に理解されていなかった。そこで複数の化学計算の手法を駆使し,熱や電気の伝導に関わる分子の振動についての解析を行った。コンピュータ上に分子構造モデルを作成し,モデルに温度差を印加しながら計算機シミュレーションを行うことで,分子の振動の解析やモデル内の温度分布や熱の伝わり方を観測し,流出入する熱量を基にして熱の伝導性を見積もるなど,熱電材料の性質の評価において有益ないくつかの結果が得られた。

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Published: 2025-01-30  

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