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CO2 absorption by hybrid materials under electric field

Grant number: 20/07715-9
Support Opportunities:Scholarships in Brazil - Scientific Initiation
Effective date (Start): February 01, 2021
Effective date (End): January 31, 2022
Field of knowledge:Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
Principal Investigator:Leonardo José Amaral de Siqueira
Grantee:Victor Oliveira Valente
Host Institution: Instituto de Ciências Ambientais, Químicas e Farmacêuticas (ICAQF). Universidade Federal de São Paulo (UNIFESP). Campus Diadema. Diadema , SP, Brazil
Host Company:Universidade de São Paulo (USP). Instituto de Química de São Carlos (IQSC)
Associated research grant:17/11631-2 - CINE: computational materials design based on atomistic simulations, meso-scale, multi-physics, and artificial intelligence for energy applications, AP.PCPE


Ionic liquids have considerable capacity to solubilise gases, for example, CO2. In this project we will perform computational simulations based on molecular dynamics method for hybrid materials formed by ionic liquids confined in porous carbon materials with the application of electrical potential. From the configurations generated by the simulations, we will carry out the structural characterization of CO2 in the gas-electrode and electrolyte-electrolyte interfaces (ionic liquids). In addition, we will evaluate the CO2 absorption capacity of two ionic liquids formed by phosphonium and sulfonium cations confined in porous materials with the application of an electric field. Potential of Mean Force will also be calculated for the different materials.

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Scientific publications
(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)
PEREIRA, RAFAEL GUIMARAES; VALENTE, VICTOR OLIVEIRA; DE SOUZA, RAFAEL MAGLIA; SIQUEIRA, LEONARDO JOSE AMARAL. Understanding CO2 absorption by an ammonium-based ionic liquid confined in porous carbon material under applied voltage. JOURNAL OF MOLECULAR LIQUIDS, v. 366, p. 9-pg., . (19/18125-0, 20/07715-9, 17/11631-2)

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