| Full text | |
| Author(s): |
Fidalgo Candido, Vitor
;
Gomes de Aguiar Veiga, Roberto
;
de Koning, Maurice
Total Authors: 3
|
| Document type: | Journal article |
| Source: | Journal of Chemical Physics; v. 161, n. 6, p. 5-pg., 2024-08-14. |
| 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. (AU) | |
| FAPESP's process: | 13/08293-7 - CCES - Center for Computational Engineering and Sciences |
| Grantee: | Munir Salomao Skaf |
| Support Opportunities: | Research Grants - Research, Innovation and Dissemination Centers - RIDC |
| FAPESP's process: | 18/16572-7 - Simulation of rare events using nonequilibrium processes |
| Grantee: | Vitor Fidalgo Candido |
| Support Opportunities: | Scholarships in Brazil - Doctorate (Direct) |
| FAPESP's process: | 19/17874-0 - Multi-user Equipmente approved in grant 2013/08293-7, KAHUNA upgrade - HPE Apollo Gen10 supercomputer |
| Grantee: | Munir Salomao Skaf |
| Support Opportunities: | Multi-user Equipment Program |
| FAPESP's process: | 16/23891-6 - Computer modeling of condensed matter |
| Grantee: | Alex Antonelli |
| Support Opportunities: | Research Projects - Thematic Grants |