Molecular mechanism of CO₂ absorption in phosphonium amino acid ionic liquid

Abstract

The time-scale and site preferential interaction of CO2 absorption in tetra-butylphosphonium lysinate amino acid ionic liquid is examined using molecular dynamics simulations.

The dynamic behavior and intrinsic mechanism of CO2 absorption by amino acid ionic liquids

“…P66614][X] systems ([X]=[Gly], [Im], [Pro], [Suc], [Lys], [Asp]) (The coordination number of cation andanion in AAILs will be discussed in detail later in the text). The same conclusions were drawn by Prakash et al36 in their simulation study of the [P4444] [Lys]-CO2 system. Meanwhile, regardless of the AAIL cation type, the self-diffusion coefficient of CO2 has the largest value in [Asp] 2--type AAIL, which is consistent with the results found in the density.…”

Development of amine-functionalized hierarchically porous silica for CO2 capture

“…Carbon dioxide is considered as the most important greenhouse gas, and the combustion of fossil fuels (coal, petroleum and natural gas) is the main source of carbon dioxide emission [1,2]. Hence, the capture of CO 2 from factory combustion flue gas is regarded as the most effective way to reduce the effect of global warming [3,4].…”

Molecular View of CO2 Capture by Polyethylenimine: Role of Structural and Dynamical Heterogeneity

“…The PEI slab was centered in a box with dimensions 5.8 × 5.8 × 32.5 nm (for 10 bar) and sandwiched between two layers of CO 2 , containing molecules corresponding to equilibrated CO 2 density at 10 bar. The initial configuration was created such that the slab of CO 2 molecules was separated from PEI layer by a vacuum of 1 nm similar to prior literature on CO 2 –IL systems . All simulations were performed using Gromacs-5.0.5 code .…”

“…The initial configuration was created such that the slab of CO 2 molecules was separated from PEI layer by a vacuum of 1 nm similar to prior literature on CO 2 −IL systems. 32 All simulations were performed using Gromacs-5.0.5 code. 33 Amber force field 34 has been employed to simulate allatomistic model of L-PEI since it has been validated previously in other simulation studies.…”