Fast and accurate determination of phase transition temperature via individual generalized canonical ensemble simulation
文献类型：期刊论文
| 作者 | Shao, Ming-Zhe; Wang, Yan-Ting ; Zhou, Xin2
|
| 刊名 | CHINESE PHYSICS B
 |
| 出版日期 | 2020 |
| 卷号 | 29期号:8页码:80505 |
| 关键词 | MOLECULAR-DYNAMICS SIMULATION POTENTIAL MODEL WATER ICE CRYSTALLIZATION INTERFACE |
| ISSN号 | 1674-1056 |
| DOI | 10.1088/1674-1056/ab9c03 |
| 英文摘要 | It is very important to determine the phase transition temperature, such as the water/ice coexistence temperature in various water models, via molecular simulations. We show that a single individual direct simulation is sufficient to get the temperature with high accuracy and small computational cost based on the generalized canonical ensemble (GCE). Lennard-Jones fluids, the atomic water models, such as TIP4P/2005, TIP4P/ICE, and the mW water models are applied to illustrate the method. We start from the coexistent system of the two phases with a plane interface, then equilibrate the system under the GCE, which can stabilize the coexistence of the phases, to directly derive the phase transition temperature without sensitive dependence on the applied parameters of the GCE and the size of the simulation systems. The obtained result is in excellent agreement with that in literatures. These features make the GCE approach in determining the phase transition temperature of systems be robust, easy to use, and particularly good at working on computationally expensive systems. |
| 学科主题 | Physics |
| 语种 | 英语 |
| 源URL | [http://ir.itp.ac.cn/handle/311006/27256]  |
| 专题 | 理论物理研究所_理论物理所1978-2010年知识产出 |
| 作者单位 | 1.Univ Chinese Acad Sci, Sch Phys Sci, Beijing 100049, Peoples R China 2.Chinese Acad Sci, Inst Theoret Phys, Beijing 100190, Peoples R China 3.Tianjin Univ Sci & Technol, Coll Light Ind Sci & Engn, Tianjin 300457, Peoples R China |
| 推荐引用方式 GB/T 7714 | Shao, Ming-Zhe,Wang, Yan-Ting,Zhou, Xin. Fast and accurate determination of phase transition temperature via individual generalized canonical ensemble simulation[J]. CHINESE PHYSICS B,2020,29(8):80505. |
| APA | Shao, Ming-Zhe,Wang, Yan-Ting,&Zhou, Xin.(2020).Fast and accurate determination of phase transition temperature via individual generalized canonical ensemble simulation.CHINESE PHYSICS B,29(8),80505. |
| MLA | Shao, Ming-Zhe,et al."Fast and accurate determination of phase transition temperature via individual generalized canonical ensemble simulation".CHINESE PHYSICS B 29.8(2020):80505. |
入库方式： OAI收割
来源：理论物理研究所
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