Effect of solvents on intra- and inter-molecular interactions of oligothiophenes

Akman, Feride

doi:10.1007/s00894-023-05684-4

Cited by 10 publications

(1 citation statement)

References 42 publications

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“…At this point, the energy is the energy of the interaction between the cation and the nano SiO 2 when it is situated in the deepest part of the potential well. To perform the energy decomposition, it used the Multiwfn software with the following calculation process [46,47]: (1) The four optimized nano SiO 2 particle-cation models are loaded into the Multiwfn software, and the electrostatic potential-based atomic charge fitting (RESP) is performed by using the Merz-Kollmann (MK) charge model [18]. Computational generalization is then carried out using the PBE1PBE with a def2-svp basis group, ensuring reproducible electrostatic potential fitting on the molecular surface.…”

Section: Decomposition Methods Of Interaction Energymentioning

confidence: 99%

Study on the Effect of Cations on the Surface Energy of Nano-SiO2 Particles for Oil/Gas Exploration and Development Based on the Density Functional Theory

Ni,

Zhang,

Wang

et al. 2024

Molecules

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Although nano SiO2 exhibits excellent application potential in the field of oil and gas exploration and development, such as drilling fluid, enhanced oil/gas recovery, etc., it is prone to agglomeration and loses its effectiveness due to the action of cations in saline environments of oil and gas reservoirs. Therefore, it is crucial to study the mechanism of the change in energy between nano SiO2 and cations for its industrial application. In this paper, the effect of cations (Na+, K+, Ca2+, and Mg2+) on the surface energy of nano SiO2 particles is investigated from the perspective of molecular motion and electronic change by density functional theory. The results are as follows: Due to the electrostatic interactions, cations can migrate towards the surface of nano SiO2 particles. During the migration process, monovalent cations are almost unaffected by water molecules, and they can be directly adsorbed on the surface by nano SiO2 particles. However, when divalent cations migrate from a distance to the surface of nano SiO2 particles, they can combine with water molecules to create an energy barrier, which can prevent them from moving forward. When divalent cations break through the energy barrier, the electronic kinetic energy between them and nano SiO2 particles changes more strongly, and the electrons carried by them are more likely to break through the edge of the atomic nucleus and undergo charge exchange with nano SiO2 particles. The change in interaction energy is more intense, which can further disrupt the configuration stability of nano SiO2. The interaction energy between cations and nano SiO2 particles mainly comes from electrostatic energy, followed by Van der Waals energy. From the degree of influence of four cations on nano SiO2 particles, the order from small to large is as follows: K+ < Na+ < Mg2+ < Ca2+. The research results can provide a theoretical understanding of the interaction between nano SiO2 particles and cations during the application of nano SiO2 in the field of oil and gas exploration and development.

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