The performance of OPC and OPC3 water models in predictions of 2D structures under nanoconfinement

Laiyang Wei; Xiaojiao Li; Qi Bai; Jing Kang; Jueying Song; Shuang Zhu; Lin Shen; Huan Wang; Chongqin Zhu; Weihai Fang

doi:10.1063/5.0202518

The performance of OPC and OPC3 water models in predictions of 2D structures under nanoconfinement

J Chem Phys. 2024 Apr 28;160(16):164504. doi: 10.1063/5.0202518.

Authors

Laiyang Wei¹, Xiaojiao Li¹, Qi Bai¹, Jing Kang¹, Jueying Song¹, Shuang Zhu¹, Lin Shen¹, Huan Wang², Chongqin Zhu¹, Weihai Fang¹

Affiliations

¹ Key Laboratory of Theoretical and Computational Photochemistry, Ministry of Education, College of Chemistry, Beijing Normal University, Beijing 100875, People's Republic of China.
² Beijing National Laboratory for Molecular Sciences, College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, People's Republic of China.

PMID: 38661199
DOI: 10.1063/5.0202518

Abstract

Nanoconfined water plays an important role in broad fields of science and engineering. Classical molecular dynamics (MD) simulations have been widely used to investigate water phases under nanoconfinement. The key ingredient of MD is the force field. In this study, we systematically investigated the performance of a recently introduced family of globally optimal water models, OPC and OPC3, and TIP4P/2005 in describing nanoconfined two-dimensional (2D) water ice. Our studies show that the melting points of the monolayer square ice (MSI) of all three water models are higher than the melting points of the corresponding bulk ice Ih. Under the same conditions, the melting points of MSI of OPC and TIP4P/2005 are the same and are ∼90 K lower than that of the OPC3 water model. In addition, we show that OPC and TIP4P/2005 water models are able to form a bilayer AA-stacked structure and a trilayer AAA-stacked structure, which are not the cases for the OPC3 model. Considering the available experimental data and first-principles simulations, we consider the OPC water model as a potential water model for 2D water ice MD studies.