Application of a new reverse Monte Carlo algorithm to polyatomic molecular systems. I. Liquid water | Zendy

Fernando Luís Barroso da Silva | Zendy; Wilmer Olivares–Rivas | Zendy; Léo Degrève | Zendy; Torbjörn Åkesson | Zendy

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Application of a new reverse Monte Carlo algorithm to polyatomic molecular systems. I. Liquid water

Author(s) -

Fernando Luís Barroso da Silva,

Wilmer Olivares–Rivas,

Léo Degrève,

Torbjörn Åkesson

Publication year - 2001

Publication title -

the journal of chemical physics

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.071

H-Index - 357

eISSN - 1089-7690

pISSN - 0021-9606

DOI - 10.1063/1.1321766

Subject(s) - monte carlo method , reverse monte carlo , statistical physics , molecular dynamics , dynamic monte carlo method , monte carlo molecular modeling , consistency (knowledge bases) , polyatomic ion , liquid water , hybrid monte carlo , monte carlo algorithm , monte carlo method in statistical physics , computer science , algorithm , markov chain monte carlo , physics , molecule , chemistry , computational chemistry , thermodynamics , mathematics , neutron diffraction , statistics , quantum mechanics , artificial intelligence , diffraction , optics

Using a new reverse Monte Carlo algorithm, we present simulations that reproduce very well several structural and thermodynamic properties of liquid water. Both Monte Carlo, molecular dynamics simulations and experimental radial distribution functions used as input are accurately reproduced using a small number of molecules and no external constraints. Ad hoc energy and hydrogen bond analysis show the physical consistency and limitations of the generated RMC configurations.

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