Thermodynamic and molecular insights into natural gas dehydration using choline chloride‐based deep eutectic solvents

Abstract

Deep eutectic solvents (DESs) as promising green drying agents were first proposed to natural gas (NG) dehydration. In this work, choline chloride (ChCl)-based DESs were prepared using ChCl as hydrogen bond acceptor (HBA) and triethylene glycol (TEG), ethylene glycol (EG) or Urea as hydrogen bond donors (HBDs). To explore the potential application, methane (CH 4 ) dehydration experiment was conducted to verify the dehydration performance using prepared DESs. The thermodynamic properties were predicted by COSMO-RS model (Conductor-like screening model for real solvents). The quantum chemistry calculation was applied to understand the separation mechanism at the molecular level. The absorption performance of H 2 O in DESs depends on the weak interaction between Cl atom (or N and O atom) of ChCl and H atom of H 2 O as well as the free volume of DESs. Molecular dynamics (MD) simulation discloses the intermolecular interaction between HBA and HBD.This work makes the first multi-scale analysis on NG dehydration using DESs.

Extraction of polycyclic aromatic hydrocarbons from fluid catalytic cracking diesel with ionic liquids

“…In this work, taking the separation of n‐hexadecane and 1‐methylnaphthalene in FCC diesel as an example, the theoretical feasibility of ILs as extractants was preliminarily explored by using the predictive COSMO‐RS model 30–33 . As shown in Figure 2, of 50 kinds of ILs initially screened, solvent capacities of some common ILs for 1‐methylnaphthalene at 298.15 K are higher than those of the benchmark solvents (e.g., Sulfolane, NMP, and DMF).…”

“…In this work, taking the separation of n-hexadecane and 1-methylnaphthalene in FCC diesel as an example, the theoretical feasibility of ILs as extractants was preliminarily explored by using the predictive COSMO-RS model. [30][31][32][33] As shown in Figure 2, of 50 kinds of ILs initially screened, solvent capacities of some common ILs for 1-methylnaphthalene at 298.15 K are higher than those of the benchmark solvents (e.g., Sulfolane, NMP, and DMF). Meanwhile, the selectivities of n-hexadecane to 1-methylnaphthalene are also higher than those of the benchmark solvents (noting that a higher selectivity corresponds to a lower IL amount).…”

Ionic Liquids Functionalized MOFs for Adsorption

“…A popular alternative to coal and crude oil as energy sources is natural gas. Natural gas mainly consists of CH 4 (30–98%) and other impurities (CO 2 , N 2 , H 2 S), and it lowers the total calorific value and encourages equipment and pipeline corrosion. ,− For improving the quality of natural gas, it is crucial economically and technologically to separate CO 2 /CH 4 and CH 4 /N 2 . The application of IL/MOF composites for CO 2 or N 2 removal from natural gas has been investigated. ,, A summary of the IL/MOF composites employed for the CO 2 /CH 4 separation is given in Table .…”

Bridging Machine Learning and Redlich–Kister Theory for Solid–Liquid Equilibria Prediction of Binary Eutectic Solvent Systems

“…Different from ionic liquids (ILs), that present excellent designability due to a huge number of possible cation–anion combinations, ESs can exhibit additional designability by tuning not only the HBA–HBD combination but also their mixing proportion. Bearing the virtues of ILs including nonflammability, high thermal and chemical stabilities, wide electrochemical window, and low volatility, − ESs also possess overwhelming advantages of low cost, simple preparation, and reasonable biodegradability. , These luring properties make ESs excellent solvent options for various chemical processes, such as extraction, − gas capture, − gas dehydration, , catalysis, etc. Nevertheless, despite the extensive efforts that have been made, most studies still rely on the experimental trial-and-error method for the selection of ES toward a specific application.…”