Atomistic modeling of the condensed phases of water

• Grant number: 20/06896-0
• Support Opportunities: Scholarships in Brazil - Post-Doctoral
• Start date: June 01, 2020
• End date: May 31, 2022
• Field of knowledge: Physical Sciences and Mathematics - Physics - Condensed Matter Physics
• Principal Investigator: Maurice de Koning
• Grantee: Filipe Matusalém de Souza
• Host Institution: Instituto de Física Gleb Wataghin (IFGW). Universidade Estadual de Campinas (UNICAMP). Campinas , SP, Brazil
• Associated research grant: 16/23891-6 - Computer modeling of condensed matter, AP.TEM

Abstract

Although the water molecule is one of the simplest in the universe, its condensed phases present an astonishing richness. Its phase diagram, for example, features at least 18 crystalline phases in addition to the liquid, as well as a variety of amorphous forms. This wealth is largely linked to the nature of the cohesion in these phases, mostly dominated by hydrogen bonds. In the context of life on Earth, the two main condensed phases are the liquid and the hexagonal ice Ih. Although intensively studied, many properties of these phases continue without a complete understanding. Liquid water, for example, shows dozens of anomalies whose origins remain object of study. Likewise, the microscopic origins of various properties of theice are still unknown. Although there are huge amounts of experimental data, their interpretation in terms of fundamental processes is often complicated. In this context, atomistic simulations can offer views that may assist in this interpretation. This post-doctoral project aims at applying computational simulation techniques such as classical molecular dynamics and electronic structure calculations based on density-functional theory to obtain information at the atomic level that can contribute to advance the understanding of condensed phases of water, emphasizing the liquid and ice Ih phases. (AU)

Scientific publications

(5)

(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)

CANDIDO, VITOR FIDALGO; MATUSALEM, FILIPE; DE KONING, MAURICE. Melting conditions and entropies of superionic water ice: Free-energy calculations based on hybrid solid/liquid reference systems. Journal of Chemical Physics, v. 158, n. 6, p. 10-pg., 2023-02-14. (20/06896-0, 18/16572-7, 16/23891-6, 13/08293-7)

DUDAL, DAVID; MATUSALEM, FILIPE; MIZHER, ANA JULIA; ROCHA, ALEXANDRE REILY; VILLAVICENCIO, CRISTIAN. Half-integer anomalous currents in 2D materials from a QFT viewpoint. SCIENTIFIC REPORTS, v. 12, n. 1, p. 10-pg., 2022-03-31. (17/02317-2, 20/06896-0, 16/01343-7, 16/12705-7)

MATUSALEM, FILIPE; REGO, JESSICA SANTOS; DE KONING, MAURICE. Plastic deformation of superionic water ices. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, v. 119, n. 45, p. 8-pg., 2022-11-08. (20/06896-0, 16/23891-6, 13/08293-7)

MOTA, TULIO; MATUSALEM, FILIPE; MARQUES, MARCELO; TELES, LARA K.; GUILHON, IVAN. DFT-1/2 method applied to 3D topological insulators. JOURNAL OF PHYSICS-CONDENSED MATTER, v. 34, n. 46, p. 9-pg., 2022-11-16. (20/06896-0)

REGO, JESSICA SANTOS; MIRANDA, CAETANO RODRIGUES; DE KONING, MAURICE. Effects of Ca2+ -> Mg2+ substitution on the properties of cementitious tobermorite. PHYSICAL REVIEW MATERIALS, v. 6, n. 6, p. 15-pg., 2022-06-29. (20/06896-0, 16/23891-6, 13/08293-7)