Phase transitions in free water nanoparticles. Theoretical modeling of [H2O]48 and [H2O]118

被引：3

作者：

Vitek, Ales ^{[1
]}

Kalus, Rene ^{[1
,2
]}

机构：

[1] Tech Univ Ostrava, Natl Supercomp Ctr IT4Innovat, Ostrava 70833, Czech Republic

[2] Tech Univ Ostrava, Dept Appl Math, Ostrava 70833, Czech Republic

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2015年 / 17卷 / 16期

基金：

欧盟第七框架计划;

关键词：

MONTE-CARLO; HEAT-CAPACITY; MELTING-POINT; CLUSTERS; SIMULATIONS;

D O I：

10.1039/c4cp04909h

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：

Classical parallel-tempering Monte Carlo simulations of [H2O](48) and [H2O](118) have been performed in the isothermal-isobaric ensemble and a two-dimensional multiple-histogram method has been used to calculate the heat capacity of the two clusters. A semiempirical procedure is proposed for the inclusion of quantum effects and transformed heat capacity profiles are compared with state-of-the-art experimental data [C. Hock et al., Phys. Rev. Lett., 2009, 103, 073401]. A very good agreement is achieved. A detailed analysis of the simulation data is provided to gain an insight into the nature of the phase change which takes place in the two clusters at T approximate to 100 K.

引用

页码：10532 / 10537

页数：6

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