Molecular Modeling of Partially Miscible Liquids at Different Temperature Degrees
Name: LUCAS FREITAS MOREIRA MUNIZ
Publication date: 15/02/2024
Examining board:
Name |
Role |
|---|---|
| ARLAN DA SILVA GONCALVES | Presidente |
| ELOI ALVES DA SILVA FILHO | Examinador Interno |
| KINGLSTON SOARES | Examinador Externo |
| OSMAIR VITAL DE OLIVEIRA | Examinador Externo |
| TEOBALDO RICARDO CUYA GUIZADO | Examinador Externo |
Summary: In the exploration of liquid mixtures, the intricate interaction between temperature and molar fraction emerges as a crucial determinant of miscibility. This study, encompassing six molecular dynamics simulations, each lasting 100 nanoseconds, investigated three molar fractions in distinct mixtures, with specific focus on Nicotine and water, as well as Phenol and water. The main objective was to examine critical temperature points within these systems, shedding light on the underlying molecular dynamics. Through molecular dynamics simulations, a comprehensive analysis was conducted, including parameters such as radial distribution, hydrogen bonding, density, and Coulombic energy. Remarkably, the results of this study, in line with existing literature, underscore the efficacy of molecular modeling as an efficient approach to unravel the inherent complexities in partially miscible liquids. The findings provided a deeper molecular understanding of the phase transition phenomenon from biphasic to monophasic systems. This approach stands out for its distinct advantages over existing experimental methods, offering greater precision and efficiency in investigating the behaviors of partially miscible liquids concerning temperature. This study significantly contributes to the growing body of knowledge, reaffirming the utility of computational methods in elucidating the behavior of liquid mixtures with broad implications for scientific and industrial applications. The results indicated that molecular modeling is a promising approach, with an RMSD of approximately 3.3 at a molar fraction of 0.8, 3 at a molar fraction of 0.6, and 2.5 at a molar fraction of 0.2, indicating that with an increase in molar fraction, the RMSD of the system increases, with similar demonstration in the other liquids.
