CO₂ Absorption in the Ionic Liquids Immobilized on Solid Surface by Molecular Dynamics Simulation

Abstract

Based on our previous experimental research, we studied the absorption of CO in the ionic liquid, 1-hexyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ([hmim][TfN]), immobilized on TiO [rutile (110) ] with different thickness by molecular dynamics simulation. The effects of the properties (hydrophobicity and hydrophilicity) of solid interfaces were also studied with IL immobilized on graphite and TiO, respectively. We studied the influence of the thickness of IL immobilized on TiO on the absorption of CO via structural and dynamical properties. The results show that the self-diffusion coefficients of IL and CO increase as the thickness of immobilized IL decreases. And the CO absorption capacity increases as the thickness of immobilized IL decreases as well. Additionally, more CO molecules are absorbed in the region near the solid interface as the thickness of IL decreases. For IL immobilized on graphite, the self-diffusion coefficients of cations and anions are larger than that of IL immobilized on TiO with the same thickness. They are also larger than nonimmobilized cations and anions.Besides, the CO absorption capacity of IL immobilized on TiO is the largest compared with IL immobilized on graphite and nonimmobilized IL with the same thickness. From our simulation work, we try to explore the microscopic mechanism that is unexplored by experimental work, and we found the important role of IL/solid interface for CO absorption in immobilized ILs.

Solvent and Substituent Effects on the Phosphine + CO2 Reaction

“…In addition, the phosphines bonded to two and three guanidine groups have been examined. There are numerous studies related with CO2 including in catalysis [25], processing polymers [26], engineering [27], absorption processes [28,29], crop development [30], fuels [31], lasers [32], and combustion research [33]. Also, the CO2 molecule has been the subject of investigation from the theoretical point of view [29,34,35].…”

“…There are numerous studies related with CO2 including in catalysis [25], processing polymers [26], engineering [27], absorption processes [28,29], crop development [30], fuels [31], lasers [32], and combustion research [33]. Also, the CO2 molecule has been the subject of investigation from the theoretical point of view [29,34,35]. Our previous studies concerning A•••B complexes with B being CO2 are reported in references [36][37][38][39][40][41].…”

“…Concerning the carbon dioxide greenhouse effect, after some previous attempts by scientists like John Tyndall, Svante Arrhenius, Guy Stewart Callendar and others, it was Charles David Keeling in the early 1960s that established definitely that CO 2 produces a greenhouse effect [17][18][19][20][21][22][23][24]. There are numerous studies related with CO 2 including in catalysis [25], processing polymers [26], engineering [27], absorption processes [28,29], crop development [30], fuels [31], lasers [32], and In this article, we have carried out a computational study of the reaction of six phosphines ( Figure 2) with CO2 to form the corresponding phosphine-CO2 adducts in the gas phase and in eight solvents of increasing polarity (hexane, toluene, chloroform, 1-octanol, acetone, dimethylsulfoxide, water, and formamide). Three stationary points in the energy profile have been characterized, two of them are energetic minimum which corresponds to the non-covalent complexes between the phosphine and CO2, and to the adduct with a P-C bond.…”

Understanding CO2 capture kinetics and energetics by ionic liquids with molecular dynamics simulation

“…In the following, we examined the diffusion coefficients (D) of cation and anion, respectively, with respect to water contents using the Einstein relation. 38 As summarized in Fig. 5, it is found that the values of D of both anion and cation in hydrated ILs quickly increase with the increase of water content.…”

Interface-enhanced CO2 capture via the synthetic effects of a nanomaterial-supported ionic liquid thin film

“…It is also reported that the thin IL lm on the substrate can enhance the connement effect, which accelerates its diffusion and the adsorption of CO 2 . 14,15 Despite these previous studies, the molecular mechanism of how IL molecules interact with the CO 2 gas in the conned space is still poorly documented, which becomes the main hindrance for further experimental research.…”