Banca de DEFESA: JESSICA ITAIANE RAMOS DE SOUZA

Uma banca de DEFESA de DOUTORADO foi cadastrada pelo programa.
STUDENT : JESSICA ITAIANE RAMOS DE SOUZA
DATE: 01/06/2023
TIME: 08:30
LOCAL: Programa de Pós-Graduação em Ciência de Materiais
TITLE:

TOPOLOGICAL PROPERTIES OF NETWORKS OF HYDROGEN BONDS IN WATER UNDER DIFFERENT CONDITIONS

KEY WORDS:

Complex networks, Hydrogen bonding, Confined water, Computer simulation.

PAGES: 154
BIG AREA: Outra
AREA: Multidisciplinar
SUMMARY:

Bulk and confined liquid water exhibit highly structured molecular arrangements related to their unusual (or "anomalous") properties. These characteristics are attributed to the structure and dynamics of the hydrogen bonding networks formed and maintained by this dominant intermolecular interaction. In this work, we performed a topological analysis based on complex networks (binary and weighted) and island statistics of hydrogen bonding networks of bulk water at different temperatures and of water confined in reverse micelles. The influence of temperature on liquid water structures and the effect of confinement on the topological properties of hydrogen bonding networks we investigated using Metropolis Monte Carlo and molecular dynamics simulations with TIP4P/2005 and TIP3P potential models, respectively. For bulk water at different temperatures, results showed that, at all temperatures evaluated, the hydrogen bonding network in water has a characteristic topology of a percolated network. However, the semi-global path length descriptor, L, shows a trimodal distribution with temperature-dependent areas. Considering the equilibrium between these three sets of networks, the standard enthalpy and entropy of equilibrium were determined for the first time, providing new insights into the structural heterogeneities of liquid water with exciting perspectives for modeling these quantitative properties of hydrogen bonding networks. For confined water, a bimodal distribution of L was observed only for water confined in the larger micelle , whose behavior is similar to bulk water. The water in the three confinements studied here exhibit characteristics of small-world networks, as they presented e . In particular, the water confined in the smaller micelle ( ) showed traces of a subclass of small-world networks, large-scale (broad-scale), and showed a significant restriction in the hydrogen bonds formed. Except for the path length, L, the topological properties of binary and weighted networks of all the systems studied here show similar behavior.

COMMITTEE MEMBERS:
Externa à Instituição - MARCIA CRISTINA BERNARDES BARBOSA - UFRGS
Externo ao Programa - 3340257 - DENYS EWERTON DA SILVA SANTOS - nullExterno ao Programa - 2378298 - FILIPE DA SILVA LIMA - nullPresidente - 1134371 - RICARDO LUIZ LONGO
Externo ao Programa - 1693548 - SERGIO WLADEMIR DA SILVA APOLINARIO - null