Fast and accurate determination of phase transition temperature via individual generalized canonical ensemble simulation

doi:10.1088/1674-1056/ab9c03

CORC > 理论物理研究所 > 中国科学院理论物理研究所 > 理论物理所科研产出 > 理论物理所1978-2010年知识产出

	Fast and accurate determination of phase transition temperature via individual generalized canonical ensemble simulation
	Shao, Ming-Zhe ; Wang, Yan-Ting ; Zhou, Xin 2
刊名	CHINESE PHYSICS B
	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
内容类型	期刊论文
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.