Structural analysis of nano-water droplets: A molecular dynamics study

被引：1

作者：

Shima, Nanami ^{[1
]}

Harada, Yoshihisa ^{[2
]}

Takahashi, Osamu ^{[1
]}

机构：

[1] Hiroshima Univ, Grad Sch Adv Sci & Engn, Chem Program, 1-3-1 Kagamiyama, Higashihiroshima, Hiroshima 7398526, Japan

[2] Univ Tokyo, Inst Solid State Phys ISSP, 5-1-5 Kashiwanoha, Kashiwa, Chiba 2778581, Japan

来源：

CHEMICAL PHYSICS LETTERS | 2024年 / 852卷

关键词：

Molecular dynamics simulation; Water droplet; Local structure; Tetrahedrality; FREQUENCY GENERATION SPECTROSCOPY; PARTICLE MESH EWALD; SURFACE-TENSION; HIGH-DENSITY; INTERFACE;

D O I：

10.1016/j.cplett.2024.141521

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Molecular dynamics simulations were performed on water droplets containing fewer than 400 molecules, exploring both, bulk and surface regions. The droplet model was evaluated using two order parameters: tetrahedrality, as defined by Errington et al., and g5, as defined by Cuthbertson et al. Comparisons were made with bulk water. Our findings revealed negative tetrahedrality for surface water molecules. Additionally, the correlation between the distance from the droplet center and g5 indicated a decrease in the surface density of the droplet.

引用

页数：5

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