二乙醚及其与纤维素二硝酸酯混合物热扩散行为的分子动力学模拟

IF 2.4 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY
Ruochen Sun, H. Qi, Pingan Liu, Fangwei Lv
{"title":"二乙醚及其与纤维素二硝酸酯混合物热扩散行为的分子动力学模拟","authors":"Ruochen Sun, H. Qi, Pingan Liu, Fangwei Lv","doi":"10.1142/s225123732050001x","DOIUrl":null,"url":null,"abstract":"In this paper, thermal diffusion states of pure diethyl ether and its mixture with cellulose dinitrate tripolymer were uncovered by LAMMPS-based Molecular Dynamic (MD) simulations. Those MD simulations were generally performed through specified ReaxFF reactive force field to obtain the properties of the chemical system such as molecular energy, density, mean square displacement (MSD) and molecular coordinate. The result of MD simulations presented the clear superheating phenomenon of pure liquid diethyl ether system in the studied environment. The obtained phase transition point was much higher than the reported one. The deviation between two temperatures was about 132.369[Formula: see text]K. It was also demonstrated that the transition process was associated with the sharp increment of potential energy, volume, diffusion coefficient and cohesive energy. However, the split of these diethyl ether molecules was not uniform. The cluster-like transition state was observed before the end of the vaporing process (460[Formula: see text]K). As for the addition of cellulose dinitrate tripolymer, these molecules were not agglomerated in the simulated organic mixture. However, the diffusion of cellulose dinitrate tripolymer was much weaker than those diethyl ether molecules. While the concentration of cellulose dinitrate tripolymer was higher, molecular interactions of this organic mixture were consequently improved, and this further limited the diffusion behavior of the entire chemical system. It could be concluded that the diffusion behavior of the entire organic system was decreased with more amount of cellulose dinitrate tripolymer molecules.","PeriodicalId":16406,"journal":{"name":"Journal of Molecular and Engineering Materials","volume":null,"pages":null},"PeriodicalIF":2.4000,"publicationDate":"2020-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1142/s225123732050001x","citationCount":"0","resultStr":"{\"title\":\"Molecular Dynamic Simulations of Diethyl Ether and its Mixture with Cellulose Dinitrate Tripolymer Molecules for their Thermal Diffusion Behaviors\",\"authors\":\"Ruochen Sun, H. Qi, Pingan Liu, Fangwei Lv\",\"doi\":\"10.1142/s225123732050001x\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"In this paper, thermal diffusion states of pure diethyl ether and its mixture with cellulose dinitrate tripolymer were uncovered by LAMMPS-based Molecular Dynamic (MD) simulations. Those MD simulations were generally performed through specified ReaxFF reactive force field to obtain the properties of the chemical system such as molecular energy, density, mean square displacement (MSD) and molecular coordinate. The result of MD simulations presented the clear superheating phenomenon of pure liquid diethyl ether system in the studied environment. The obtained phase transition point was much higher than the reported one. The deviation between two temperatures was about 132.369[Formula: see text]K. It was also demonstrated that the transition process was associated with the sharp increment of potential energy, volume, diffusion coefficient and cohesive energy. However, the split of these diethyl ether molecules was not uniform. The cluster-like transition state was observed before the end of the vaporing process (460[Formula: see text]K). As for the addition of cellulose dinitrate tripolymer, these molecules were not agglomerated in the simulated organic mixture. However, the diffusion of cellulose dinitrate tripolymer was much weaker than those diethyl ether molecules. While the concentration of cellulose dinitrate tripolymer was higher, molecular interactions of this organic mixture were consequently improved, and this further limited the diffusion behavior of the entire chemical system. It could be concluded that the diffusion behavior of the entire organic system was decreased with more amount of cellulose dinitrate tripolymer molecules.\",\"PeriodicalId\":16406,\"journal\":{\"name\":\"Journal of Molecular and Engineering Materials\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":2.4000,\"publicationDate\":\"2020-03-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://sci-hub-pdf.com/10.1142/s225123732050001x\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Molecular and Engineering Materials\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.1142/s225123732050001x\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"MATERIALS SCIENCE, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Molecular and Engineering Materials","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1142/s225123732050001x","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"MATERIALS SCIENCE, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0

摘要

本文通过基于LAMMPS的分子动力学(MD)模拟,揭示了纯乙醚及其与二硝酸纤维素三聚物的混合物的热扩散状态。这些MD模拟通常通过指定的ReaxFF反作用力场进行,以获得化学系统的性质,如分子能量、密度、均方位移(MSD)和分子坐标。MD模拟结果表明,在所研究的环境中,纯液体乙醚系统存在明显的过热现象。所获得的相变点远高于所报道的相变点。两个温度之间的偏差约为132.369[公式:见正文]K。研究还表明,过渡过程与势能、体积、扩散系数和内聚能的急剧增加有关。然而,这些乙醚分子的分裂并不均匀。在蒸发过程结束之前观察到团簇状过渡状态(460[公式:见正文]K)。至于二硝酸纤维素三聚物的加入,这些分子在模拟的有机混合物中没有团聚。然而,纤维素二硝酸酯三聚物的扩散比乙醚分子弱得多。虽然二硝酸纤维素三聚物的浓度更高,但这种有机混合物的分子相互作用因此得到了改善,这进一步限制了整个化学系统的扩散行为。可以得出结论,随着二硝酸纤维素三聚物分子量的增加,整个有机体系的扩散行为降低。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Molecular Dynamic Simulations of Diethyl Ether and its Mixture with Cellulose Dinitrate Tripolymer Molecules for their Thermal Diffusion Behaviors
In this paper, thermal diffusion states of pure diethyl ether and its mixture with cellulose dinitrate tripolymer were uncovered by LAMMPS-based Molecular Dynamic (MD) simulations. Those MD simulations were generally performed through specified ReaxFF reactive force field to obtain the properties of the chemical system such as molecular energy, density, mean square displacement (MSD) and molecular coordinate. The result of MD simulations presented the clear superheating phenomenon of pure liquid diethyl ether system in the studied environment. The obtained phase transition point was much higher than the reported one. The deviation between two temperatures was about 132.369[Formula: see text]K. It was also demonstrated that the transition process was associated with the sharp increment of potential energy, volume, diffusion coefficient and cohesive energy. However, the split of these diethyl ether molecules was not uniform. The cluster-like transition state was observed before the end of the vaporing process (460[Formula: see text]K). As for the addition of cellulose dinitrate tripolymer, these molecules were not agglomerated in the simulated organic mixture. However, the diffusion of cellulose dinitrate tripolymer was much weaker than those diethyl ether molecules. While the concentration of cellulose dinitrate tripolymer was higher, molecular interactions of this organic mixture were consequently improved, and this further limited the diffusion behavior of the entire chemical system. It could be concluded that the diffusion behavior of the entire organic system was decreased with more amount of cellulose dinitrate tripolymer molecules.
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
Journal of Molecular and Engineering Materials
Journal of Molecular and Engineering Materials MATERIALS SCIENCE, MULTIDISCIPLINARY-
自引率
0.00%
发文量
13
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
确定
请完成安全验证×
copy
已复制链接
快去分享给好友吧!
我知道了
右上角分享
点击右上角分享
0
联系我们:info@booksci.cn Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。 Copyright © 2023 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术官方微信