含六方氮化硼纳米片（hBNNS）的乙二醇（EG）基流体热物理性质的改变：来自分子动力学的见解

IF 2.8 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemical Physics Letters Pub Date : 2025-04-18 DOI:10.1016/j.cplett.2025.142107

Sakti Pada Shit , Sudipta Malakar , Sudipta Pal , Esa Bose

{"title":"含六方氮化硼纳米片（hBNNS）的乙二醇（EG）基流体热物理性质的改变：来自分子动力学的见解","authors":"Sakti Pada Shit , Sudipta Malakar , Sudipta Pal , Esa Bose","doi":"10.1016/j.cplett.2025.142107","DOIUrl":null,"url":null,"abstract":"<div><div>Equilibrium Molecular dynamics (EMD) simulation has been applied for computing thermal conductivity (TC) and viscosity of ethylene glycol (EG) base fluids containing hexagonal boron nitride nanosheet (hBNNS), within Green-Kubo (G-K) framework. The effects of nanosheets and temperature (285 K–323 K) on TC and viscosity have been studied. TC and viscosity increase with temperature and loading fraction of the nanosheets. Enhancement in TC and viscosity depends on diffusion coefficient (D), radial distribution function (RDF) and mean square displacement (MSD) of the nanofluids. The Kapitza resistance (R<sub>K</sub>) reduces at the EG- hBNNS interface as the number of nanosheets increase.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"870 ","pages":"Article 142107"},"PeriodicalIF":2.8000,"publicationDate":"2025-04-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Alteration of the thermophysical property of ethylene glycol (EG) base fluids containing hexagonal boron nitride nanosheet (hBNNS): Insight from molecular dynamics\",\"authors\":\"Sakti Pada Shit , Sudipta Malakar , Sudipta Pal , Esa Bose\",\"doi\":\"10.1016/j.cplett.2025.142107\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>Equilibrium Molecular dynamics (EMD) simulation has been applied for computing thermal conductivity (TC) and viscosity of ethylene glycol (EG) base fluids containing hexagonal boron nitride nanosheet (hBNNS), within Green-Kubo (G-K) framework. The effects of nanosheets and temperature (285 K–323 K) on TC and viscosity have been studied. TC and viscosity increase with temperature and loading fraction of the nanosheets. Enhancement in TC and viscosity depends on diffusion coefficient (D), radial distribution function (RDF) and mean square displacement (MSD) of the nanofluids. The Kapitza resistance (R<sub>K</sub>) reduces at the EG- hBNNS interface as the number of nanosheets increase.</div></div>\",\"PeriodicalId\":273,\"journal\":{\"name\":\"Chemical Physics Letters\",\"volume\":\"870 \",\"pages\":\"Article 142107\"},\"PeriodicalIF\":2.8000,\"publicationDate\":\"2025-04-18\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Chemical Physics Letters\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0009261425002477\",\"RegionNum\":3,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Chemical Physics Letters","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0009261425002477","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}

引用次数: 0

摘要

在Green-Kubo （G-K）框架下，利用平衡分子动力学（EMD）模拟计算了六方氮化硼纳米片（hBNNS）的乙二醇（EG）基流体的导热系数（TC）和粘度。研究了纳米片和温度（285 K - 323 K）对TC和粘度的影响。TC和粘度随温度和负载分数的增加而增加。TC和粘度的增强取决于纳米流体的扩散系数(D)、径向分布函数（RDF）和均方位移（MSD）。随着纳米片数的增加，EG- hBNNS界面的Kapitza电阻（RK）降低。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Alteration of the thermophysical property of ethylene glycol (EG) base fluids containing hexagonal boron nitride nanosheet (hBNNS): Insight from molecular dynamics

查看原文本刊更多论文

Alteration of the thermophysical property of ethylene glycol (EG) base fluids containing hexagonal boron nitride nanosheet (hBNNS): Insight from molecular dynamics

Equilibrium Molecular dynamics (EMD) simulation has been applied for computing thermal conductivity (TC) and viscosity of ethylene glycol (EG) base fluids containing hexagonal boron nitride nanosheet (hBNNS), within Green-Kubo (G-K) framework. The effects of nanosheets and temperature (285 K–323 K) on TC and viscosity have been studied. TC and viscosity increase with temperature and loading fraction of the nanosheets. Enhancement in TC and viscosity depends on diffusion coefficient (D), radial distribution function (RDF) and mean square displacement (MSD) of the nanofluids. The Kapitza resistance (R_K) reduces at the EG- hBNNS interface as the number of nanosheets increase.

求助全文

通过发布文献求助，成功后即可免费获取论文全文。去求助

来源期刊

Chemical Physics Letters 化学-物理：原子、分子和化学物理

CiteScore

5.70

自引率

3.60%

发文量

798

审稿时长

33 days

期刊介绍： Chemical Physics Letters has an open access mirror journal, Chemical Physics Letters: X, sharing the same aims and scope, editorial team, submission system and rigorous peer review. Chemical Physics Letters publishes brief reports on molecules, interfaces, condensed phases, nanomaterials and nanostructures, polymers, biomolecular systems, and energy conversion and storage. Criteria for publication are quality, urgency and impact. Further, experimental results reported in the journal have direct relevance for theory, and theoretical developments or non-routine computations relate directly to experiment. Manuscripts must satisfy these criteria and should not be minor extensions of previous work.