A new correlation model for predicting the melting and boiling temperatures of the Lennard-Jones systems
文献类型：期刊论文
| 作者 | Sun, Chenyang2; Zhang, Yaning2; Hou, Chaofeng1; Ge, Wei1 |
| 刊名 | PHYSICA SCRIPTA
 |
| 出版日期 | 2023 |
| 卷号 | 98期号:1页码:11 |
| 关键词 | molecular dynamics simulation LJ potential phase transition temperature correlation model |
| ISSN号 | 0031-8949 |
| DOI | 10.1088/1402-4896/aca443 |
| 英文摘要 | The Lennard-Jones (LJ) potential function is widely employed in molecular dynamics simulations. In this study, the LJ potentials under different characteristic diameter sigma and characteristic energy epsilon were simulated, and the changes in properties such as number density, total energy, phase transition latent heat, and phase transition temperature were detailed. With the increase of sigma, the melting and boiling temperatures of the LJ systems and the thermodynamic temperature range corresponding to liquid decrease, while with the increase of epsilon, the melting and boiling temperatures and the thermodynamic temperature range of liquid increase. Moreover, the phase transition latent heat hardly changes with the increase of sigma, but significantly increases with epsilon. The number densities at the melting and boiling temperatures are only dependent on sigma, and are not nearly influenced by epsilon. Furthermore, based on a modified Lindemann's melting criterion, a new empirical correlation model is proposed to predict the melting and boiling temperatures of the LJ systems, where the phase transition points are in good agreement with the experimental values. For the melting point, the absolute error between the formula and the experimental measurement for inert gas and methane is no more than 10 K, and for the boiling point, the absolute error is less than 15 K. By this new presented model, some thermophysical properties of the LJ potential systems can be quickly obtained and evaluated. |
| WOS关键词 | MOLECULAR-DYNAMICS ; FREE-ENERGY ; THERMODYNAMIC PROPERTIES ; LIQUID ; ARGON ; GAS ; SIMULATION ; FLUID |
| 资助项目 | Beijing Natural Science Foundation ; Major Research Program of Henan Province ; CAS Project for Young Scientists in Basic Research ; National Natural Science Foundation of China (NSFC) ; National Science and Technology Major Project ; [JQ21034] ; [201400211300] ; [YSBR-043] ; [21776280] ; [22073103] ; [91934302] ; [2017-I-0004-0005] |
| WOS研究方向 | Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000892758100001 |
| 出版者 | IOP Publishing Ltd |
| 资助机构 | Beijing Natural Science Foundation ; Major Research Program of Henan Province ; CAS Project for Young Scientists in Basic Research ; National Natural Science Foundation of China (NSFC) ; National Science and Technology Major Project |
| 源URL | [http://ir.ipe.ac.cn/handle/122111/56007]  |
| 专题 | 中国科学院过程工程研究所 |
| 通讯作者 | Hou, Chaofeng |
| 作者单位 | 1.Chinese Acad Sci, Inst Proc Engn, Beijing 100190, Peoples R China 2.Harbin Inst Technol, Sch Energy Sci & Engn, Harbin 150001, Peoples R China |
| 推荐引用方式 GB/T 7714 | Sun, Chenyang,Zhang, Yaning,Hou, Chaofeng,et al. A new correlation model for predicting the melting and boiling temperatures of the Lennard-Jones systems[J]. PHYSICA SCRIPTA,2023,98(1):11. |
| APA | Sun, Chenyang,Zhang, Yaning,Hou, Chaofeng,&Ge, Wei.(2023).A new correlation model for predicting the melting and boiling temperatures of the Lennard-Jones systems.PHYSICA SCRIPTA,98(1),11. |
| MLA | Sun, Chenyang,et al."A new correlation model for predicting the melting and boiling temperatures of the Lennard-Jones systems".PHYSICA SCRIPTA 98.1(2023):11. |
入库方式： OAI收割
来源：过程工程研究所
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