Generating proton-disordered ice configurations using orientational simulated annealing-Reference-Cited by-同舟云学术

Generating proton-disordered ice configurations using orientational simulated annealing

Published:2024-08-08 Issue:6 Volume:161 Page:
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:

Author:

Fidalgo Cândido Vitor¹^ORCID,Gomes de Aguiar Veiga Roberto²^ORCID,de Koning Maurice¹³^ORCID

Affiliation:

1. Instituto de Física Gleb Wataghin, Universidade Estadual de Campinas, UNICAMP 1 , 13083-859 Campinas, São Paulo, Brazil

2. Centro de Engenharia, Modelagem e Ciências Sociais Aplicadas, Universidade Federal do ABC 2 , 09210-580 Santo André, São Paulo, Brazil

3. Center for Computing in Engineering & Sciences, Universidade Estadual de Campinas, UNICAMP 3 , 13083-861 Campinas, São Paulo, Brazil

Abstract

We examine an algorithm for the creation of proton-disordered ice cells based on a simulated-annealing (SA) scheme for molecular orientations. Application to defect-free ice Ih, a clathrate-hydrate structure, and a random polycrystalline ice Ih sample demonstrates the SA technique to be effective, attaining maximum HB connectivity using relatively short cooling simulations, thus serving as an alternative method for those cases in which the application of topology-based methods is inhibited.

Funder

Fundação de Amparo à Pesquisa do Estado de São Paulo

Publisher

AIP Publishing

Link

https://pubs.aip.org/aip/jcp/article-pdf/doi/10.1063/5.0220111/20102083/066101_1_5.0220111.pdf

Reference18 articles.

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2. Unit cells for the simulation of hexagonal ice

3. Simulations of H2O Solid, Liquid, and Clusters, with an Emphasis on Ferroelectric Ordering Transition in Hexagonal Ice

4. Novel Algorithm to Generate Hydrogen-Disordered Ice Structures