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Discretization of molecular liquid dynamics

分子液体动力学的离散化

基本信息

批准号：
22K03553
负责人：
岩下拓哉
金额：
$ 2.58万
依托单位：
Oita University
依托单位国家：
日本
项目类别：
Grant-in-Aid for Scientific Research (C)
财政年份：
2022
资助国家：
日本
起止时间：
2022-04-01 至 2025-03-31
项目状态：
未结题

项目摘要

分子性液体の粘度の微視的起源と局所構造緩和を探索するために，シリコン，水，塩水，シリカの液体状態を対象とした研究を実施した．分子動力学シミュレーションを用いた計算では，局所構造緩和の素過程を検出するために，シリコンや水、シリカの配位数変化に着目し，粘度を特徴づけるマクスウェル緩和時間との関係性について調べた。結果，液体金属で得られたような単純な関係は見出すことはできなかった．ただし，マクスウェル緩和時間よりもむしろ応力の緩和挙動を注意深く観察したところ，高温状態でさえ，二段階緩和していることがわかり，長時間側の緩和時間は四面体構造に由来した局所構造緩和時間と一致することを発見した. ネットワーク形成型の液体は，強い方向性の結合を持つことに加えて，配位数が４程度と比較的小さい値を取り，時間的な揺らぎが大きくなってしまう．結果的に，非常に大きな高周波せん断弾性率を有し，この弾性率を利用して見積もったマクスウェル緩和時間は，構造緩和時間よりもかなり小さな時間(振動に相当する時間)となってしまうと考えられる．分子性液体の応力の構造緩和に直接着目することで，液体金属で見出された関係式が成り立つことは非常に重要であり，今回，三種類の分子性液体でも材料によらず成り立つことを見出した．本研究成果は，日本物理学会九州支部会で報告した．また，塩の添加により粘度が現象する水溶液の粘度の特異な振る舞いを理解するために，温度依存性に着目し，温調機能をもつ回転粘度計を設置し，水溶液の粘度取得のための準備を今年度整備した．塩と水が混ざった水溶液は典型的な分子性液体であり，異常な粘度挙動を示すことから，粘度の微視的描像の理解に寄与すると考えられる．さらに，次年度に向けて分子シミュレーションを使ってNaCl水溶液の応力のデータ取得を行なった．

The origin of molecular liquid viscosity micro-TV system and exploration of the origin of molecular liquid viscosity micro-TV, the origin of molecular liquid viscosity micro-TV, the origin of molecular liquid viscosity micro-TV, the origin of molecular liquid viscosity micro-TV, the origin of molecular liquid viscosity micro-TV, the origin of molecular liquid viscosity micro-TV, the origin of molecular liquid viscosity micro-TV, the origin of molecular liquid viscosity micro-TV, the origin of molecular liquid viscosity micro-TV, the origin of molecular liquid viscosity micro-TV, the origin of molecular liquid viscosity micro-TV, the origin of molecular liquid viscosity micro-TV, the origin of molecular liquid viscosity micro-TV, the origin of molecular liquid viscosity micro-TV, the origin of molecular liquid viscosity micro-TV, the origin of molecular liquid viscosity micro-TV, the origin of molecular liquid viscosity micro-TV, the origin of molecular liquid viscosity micro-TV, the origin of molecular liquid viscosity micro-TV, the origin of molecular liquid viscosity micro-TV, the origin of molecular liquid viscosity micro-TV, the origin of molecular liquid viscosity micro The viscosity is very sensitive to the temperature and the time. Results: the results show that the liquid metal has been used to determine the temperature, temperature and temperature of the liquid metal. For a long time, the origin of the tetrahedron system is the same as that of the local structure. In the process of forming the liquid, the directional method is combined with the small size of the coordination number of 4 degrees of comparison, and the results of the results show that the failure rate of very large high frequency waves is very high, and the performance rate is based on the combination of high frequency and high frequency waves. It is very important for the production of liquid metals and the production of liquid metals. It is very important for the production of liquid metals. This is very important. According to the results of this study, the Kyushu branch of the physical Society of Japan will report the results of this research. In this study, the Kyushu branch of the physical Society of Japan will report the results of this research. In this study, the Kyushu branch of the physical Society of Japan will report that the viscosity of aqueous solutions is similar to that of aqueous solutions. the temperature dependence is closely related to the temperature dependence, and the temperature machine can check the return viscosity settings. The viscosity of aqueous solution is in preparation for this year's preparation. This year, we are prepared to prepare for this year. This year, we are prepared to make sure that the molecular NaCl aqueous solution is a typical molecular liquid product, the normal viscosity test shows that the viscosity of the aqueous solution is stable, and the image of the viscosity micro-TV is sent to the manufacturer to make sure that the performance of the aqueous solution can be improved.