Banca de QUALIFICAÇÃO: ANTONIO CHICHARO PRATA LISBOA

Uma banca de QUALIFICAÇÃO de DOUTORADO foi cadastrada pelo programa.
STUDENT : ANTONIO CHICHARO PRATA LISBOA
DATE: 06/09/2023
TIME: 15:00
LOCAL: PQ sala 50
TITLE:

PROPOSAL OF AN APPLICATION TO GENERATE PHASE DIAGRAMS OF POLYMORPHS IN MOLECULAR SOLIDS

KEY WORDS:

Phase diagram, polymorphism, thermodynamic stability

PAGES: 14
BIG AREA: Ciências Exatas e da Terra
AREA: Química
SUBÁREA: Físico-Química
SPECIALTY: Química Teórica
SUMMARY:

Considering the fact that molecular solids can present very different physical and chemical properties based on the structural arrangement of their atoms, tools that lead us to better understand the thermodynamic stability and metastability of materials can help us, for example, to evaluate which polymorphs in drugs are more durable and bioavailable, as well as designing synthesis routes for new phases that may have properties of interest. Assuming that the conformation of the molecule is determined by the thermodynamic state it is in, within this context, phase diagrams are very important tools, as they allow the graphical visualization of the states where the polymorph exists to the detriment of the other possible states that the solid may have, in addition to also collecting the points where the transition between a conformation and a new one occurs. another, very relevant phenomenon since the phase change can provide radical changes in the properties of the solid. In order to obtain the curves of the diagram, it is necessary to know the function of the free energy of the polymorphs. To stop this task, it is proposed the project of developing a computational routine that considers as input the collection of points relating the free energy with the volume, these pairs were obtained following the sequence, starting from experimental crystallographic data or molecular dynamics simulations in these inputs, the theory of quasi-harmonic mechanics is applied to obtain the correlation of free energies versus volume of the polymorphs, so the implementation will perform a parameter adjustment considering the adequate selection of an equation of state for the internal energy component and a polynomial function for the vibrational part of free energy, this task requires automatism given its complexity that falls on the number of points, the complexity of the functions and the chosen adjustment technique, then with the determined free energy function generate the phase diagram.

COMMITTEE MEMBERS:
Presidente - 1898760 - RENATA NUNES OLIVEIRA
Interno - 3040009 - LEONARDO DA CUNHA FERREIRA
Externo ao Programa - 1545317 - DUILIO TADEU DA CONCEICAO JUNIOR - UFRRJ