Bizjak

Cristiano L. Dias

Martin Grant

Mikko Karttunen

Tapio Ala-Nissila

arXiv

Dias, Cristiano L.

Ala-Nissilä, Tapio

Grant, Martin

Karttunen, Mikko

Aaltodoc

English

Three-dimensional "Mercedes-Benz" model for water

Aaltodoc Publication Archive

In this paper we introduce a three-dimensional version of the Mercedes-Benz model to describe water molecules. In this modelvan der Waals interactions and hydrogen bonds are given explicitly through a Lennard-Jones potential and a Gaussian orientation-dependent terms, respectively. At low temperature the model freezes forming Ice-I and it reproduces the main peaks of the experimental radial distribution function of water. In addition to these structural properties, the model also captures the thermodynamical anomalies of water: The anomalous density profile, the negative thermal expansivity, the large heat capacity, and the minimum in the isothermal compressibility

Dias, C.L.

Ala-Nissila, T.

Grant, M.

Karttunen, M.E.J.

Pure OAI Repository

Three-dimensional "Mercedes-Benz" model for water.

Crossref

Three-dimensional “Mercedes-Benz” model for water

Dias, CL

Ala-Nissila, T

Grant, M

Karttunen, MEJ Mikko

Repository TU/e

Three-dimensional  Mercedes-Benz  model for water.

NARCIS 

https://aaltodoc.aalto.fi/bitstream/handle/123456789/15693/A1_dias_cristiano_l._2009.pdf?sequence=1&isAllowed=y

Three-dimensional "Mercedes-Benz" model for water

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Aaltodoc Publication Archive

Pure OAI Repository

Pure OAI Repository

Crossref

Repository TU/e

NARCIS