3D gravity modelling of areas under the aptian lakes in the Jatobá basin and Tucano Norte sub-basin - Negra and Tonã hills.

Due to structural similarities and the possibility of connection between the two Aptian paleolakes in the Jatobá Basin and the Tucano Norte Sub-basin in North-eastern Brazil, the influence of the architecture of the crystalline basement under these lacustrine sedimentary rocks was analysed using gravimetric data near the faulted edges of the basins where the paleolakes are located. The Negra (Jatobá Basin) and Tonã (Tucano Norte Sub-basin) Hills are mainly sedimentary deposits of Aptian age and are linked to the post-rift I tectonic sequence. Aiming at the study of reservoirs analogous to pre-salt reservoirs, the gravimetric data were processed and interpreted to define the structural framework of the basin regions around these hills. Depth maps and density models were generated that could be analysed from various 3D perspectives, and the behaviour of the crystalline basement below these sedimentary sequences was investigated. In addition to the identification of horsts and semi-grabens that influenced the current relief pattern, the modelling showed that the Aptian paleolake sedimentary rocks of the Negra Hill are in the Ibimirim Low, which is approximately 2,900 m deep, while in the Tonã Hill, the sedimentary rocks are in the Salgado do Melão Low, which is approximately 5,100 m deep.

Screening of the Role of the Chemical Structure in the Electrochemical Stability Window of Ionic Liquids: DFT Calculations Combined with Data Mining.

Ionic liquids have attracted the attention of researchers as possible electrolytes for electrochemical energy storage devices. However, their properties, such as the electrochemical stability window (ESW), ionic conductivity, and diffusivity, are influenced both by the chemical structures of cations and anions and by their combinations. Most studies in the literature focus on the understanding of common ionic liquids, and little effort has been made to find ways to improve our atomistic understanding of those systems. The goal of this paper is to explore the structural characteristics of cations and anions that form ionic liquids that can expand the HOMO/LUMO gap, a property directly linked to the ESW of the electrolyte. For that, we design a framework for randomly generating new ions by combining their fragments. Within this framework, we generate about 104 cations and 104 anions and fully optimize their structures using density functional theory. Our calculations show that aromatic cations are less stable ionic liquids than aliphatic ones, an expected result if chemical rationale is used. More importantly, we can improve the gap by adding electron-donating and electron-withdrawing functional groups to the cations and anions, respectively. The increase can be about 2 V, depending on the case. This improvement is reflected in a wider ESW.