Abstract null null Methyl tert-butyl ether as an excellent gasoline additive has been widely used. There are a lot of mixtures of Methyl tert-butyl ether and methanol in the process of Methyl tert-butyl ether production. In this work, the interaction between different ionic liquids and methyl tert butyl ether / methanol was studied by the combination of quantum chemistry and molecular dynamics. In addition, there is little difference between the experimental data and the MD simulation results, indicating that the extraction performance can be predicted by MD simulation even without the phase equilibrium data. The interaction energy, radial and spatial distribution functions, and self-diffusion coefficients are calculated based on the molecular dynamics simulation results. It is proved that anions play a key role in the extraction process. The process of synthesis of methyl tert-butyl ether with ionic liquid extraction as separation unit was studied and the optimum process parameters were determined. Methyl tert-butyl ether with mole fraction greater than 99.9% could be obtained by ionic liquid extraction, and the use of Ionic liquids liquid-liquid extraction can save 26.77% of total annual cost than extractive distillation using conventional solvents. It plays a guiding role in the selection of green solvent ionic liquids extractant and the energy saving of liquid-liquid extraction.

Separation and Purification Technology

SEP PURIF TECHNOL

Extraction mechanism analysis and energy saving enhancement of extraction separation of methyl tert-butyl ether and methanol by ionic liquid based on molecular dynamics simulation

Abstract null null N-heptane and ethyl acetate are important solvents for chemical intermediates such as hexanitrohexaazaisowurtzitane. Based on molecular dynamics simulation, the interaction between mixed extractant and azeotrope was discussed through microscopic mechanism, and the optimal mixing ratio was determined. Based on the process, the influence of different ratio on the separation effect was further verified. It is found that the increase of the proportion of organic solvents can effectively promote the interaction between ionic liquids and esters. In addition, the separation processes of common distillation, extractive dividing wall column distillation and vapor recompression assisted extractive distillation were studied. Based on the sequential iterative algorithm, the process was optimized with the minimum annual total cost as the objective function, and the economy of vapor recompression assisted extractive distillation with mixed entrainers was the best. Compared with traditional organic solvent extractive distillation, the annual total cost can be reduced by 10.81%. According to the optimization results, the economic performance of carbon dioxide, nitrogen oxides and sulfur dioxide emissions was calculated. Through calculation, the technology of vapor recompression assisted extractive distillation with mixed entrainer is significantly better than other processes, and the gas emission can be reduced by 21.03%. In conclusion, the use of mixed entrainer in extractive distillation process can greatly improve the energy-saving effect than a single entrainer. This provides some guidance for industrial separation of other azeotropes.

Analysis and intensification of energy saving process for separation of azeotrope by ionic liquid extractive distillation based on molecular dynamics simulation

Abstract null null Nowadays, organic solvents are more and more widely used in chemical industry, If the waste liquid is not recovered in time, this will also cause serious damage to the environment. In this work, [HMIM][OTF] and [BMIM][OTF], [OMIM][OTF] were used to separate n-heptane-t-butanol azeotropic system. From the molecular level, through the analysis of non-bonding interaction energy, spatial distribution function, radial distribution function and self-diffusion coefficient, explore [HMIM][OTF] and [BMIM][OTF], [OMIM][OTF] to separate n-heptane-tertiary butanol mixture Extraction mechanism. According to the MD simulation results, the non-bond interaction energy, radial distribution function, spatial distribution function and self-diffusion coefficient of different ionic liquid and different components were calculated and compared. The accuracy of force field parameters is verified by the density of each component. The results show that electrostatic energy plays a key role in the extraction process. The radial distribution function shows that [OTF]- plays a leading role in the extraction process. With the continuous growth of carbon chain, the extraction ability of ionic liquid is enhanced, but the solubility of raffinate is also enhanced. At the same time, ECOSAR toxicity analysis software also showed that [OMIM]+ had strong biological toxicity and was not suitable to be used as extractant. After comprehensive consideration, [HMIM][OTF] is selected as the best extractant. Finally, using [HMIM][OTF] as extractant, the process is designed and optimized. The final mole fraction of NHP is 99.73%, and the recovery of ionic liquid is 99.97%. This study provides certain guidance for the screening of ionic liquids as extractants.

Journal of Molecular Liquids

J MOL LIQ

Molecular interaction mechanism and performance evaluation in the liquid-liquid extraction process of ionic liquid-heptane-tertiary butanol based on molecular dynamics

Industrial & Engineering Chemistry Research

IND ENG CHEM RES

SelinfDB: A Database of Selectivity at Infinite Dilution for Liquid-Liquid Extraction

Chemical Product and Process Modeling

Phase equilibria modeling of biorefinery-related systems: a systematic review

Abstract   Low molecular weight alcohols such as ethanol, propanol and butanol are currently gaining attention owing to their complete combustion and higher calorific value. These low molecular weight alcohols are obtained by ABE (acetone−butanol−ethanol) fermentation, where they are produced within an aqueous phase. Extraction is contemplated as one of the effective methods for the separation of these lower alcohols from aqueous phase through a solvent. The solvent explored here relates to the formulation of Deep Eutectic Solvent (DES) comprising of DL-menthol (Hydrogen Bond Donor) + decanoic acid (Hydrogen Bond Acceptor). The current work adopts a multiscale approach leading with DES preparation and subsequent batch scale Liquid-Liquid Equilibria (LLE) measurement and finally concludes through process simulation studies. The experimental LLE data of DES (1)-Alcohol (2)-Water (3) gave a higher affinity towards alcohol and lower solubility with water. The experimental results were thereafter regressed with the NRTL model using the additional constraint where a positive tangent plane distance is imposed for all the tie lines within the Gibbs energy of mixing (Gm) surface. The average absolute RMSD values correlated via NRTL and COSMO-SAC model were found to be 0.003 and 0.008 respectively. A flow sheet with a hybrid extraction-distillation system is then proposed and simulated for the solvent recovery, scale-up and cost analysis.

Fluid Phase Equilibria

FLUID PHASE EQUILIBR

Separation of low molecular weight alcohols from water with deep eutectic solvents: Liquid-liquid equilibria and process simulations

Abstract   The present study aims to elucidate the molecular insights into the extraction of benzene from hydrocarbon mixture using a phosphonium based deep eutectic solvent (DES). The prepared DES consists of the hydrogen bond acceptor (HBA; methyltriphenylphosphonium bromide, MTPB) and hydrogen bond donor (HBD; ethylene glycol) at a molar ratio of 1:4. The atomic-level classical molecular dynamic (MD) simulation technique is then employed to investigate the equilibrium phase behaviour of the DES + benzene + hexane ternary system with respect to solvent rich and hydrocarbon-rich phases. To observe the effect of feed concentration, three different concentrations were considered from the reported experimental runs, which gave high selectivity and distribution coefficient values. The non-bonded interaction energies of different species and the structural properties such as radial distribution functions, spatial distribution functions (SDFs), and the average number of hydrogen bonds are then computed. It is found that the cation within the HBA, namely, MTP, initiates interactions with benzene when compared to HBD or its anion (Br). MTP and ethylene glycol both are seen to contribute to the hydrogen bonding with benzene, which results in a higher experimental solubility value. The calculations of SDFs further reveal the fact that the benzene molecules are evenly distributed around the active sites of the MTP molecule, whereas hexane molecules are found to be distributed around the non-active sites of the DES. In order to validate the simulation procedure, the concentration in both the phases was compared with the existing LLE experimental results. In the penultimate part, 2D 1H-13C Heteronuclear Multiple Bond Correlation (HMBC) NMR is performed for investigating and confirming the hydrogen bonding interactions among components of DES and benzene.

Molecular modeling insights in the extraction of benzene from hydrocarbon stream using deep eutectic solvent

The current work explores deep eutectic solvents (DESs) as heat transfer fluids (HTFs) primarily for generating concentrated solar power. The eutectic composition of the DES comprising diphenyl eth...

ACS Sustainable Chemistry & Engineering

ACS SUSTAIN CHEM ENG

Comprehensive Assessment on the Use of Boron Nitride-Based Nanofluids Comprising Eutectic Mixtures of Diphenyl Ether and Menthol for Enhanced Thermal Media

m-Cresol is an important chemical material, which is mainly derived from low-temperature coal tar. In this work, for separating m-cresol from coal tar model oil, two propylamine-based ionic liquids...

Separation of m-Cresol from Coal Tar Model Oil Using Propylamine-Based Ionic Liquids: Extraction and Interaction Mechanism Exploration

Biodiesel is considered as one of the best resources to replace fossil fuels. There are a lot of mixtures of methanol and hexane in the process of biodiesel production. In this study, a green solve...

Molecular Mechanism and Extraction Performance Evaluation for Separation of Methanol and n-Hexane via Ionic Liquids as Extractant

Anand Bharti

Rupesh Verma

Prerna

Sarvesh Namdeo

Abhigyan Malviya

Tamal Banerjee

Stanley I. Sandler

Liquid-liquid equilibria and COSMO-SAC modeling of organic solvent/ionic liquid - hydroxyacetone - water mixtures

Fatemeh Pirahmadi

Mohammad Reza Dehghani

Bahman Behzadi

Experimental and theoretical study on liquid–liquid equilibrium of 1-butanol + water + NH4Cl at 298.15, 308.15 and 318.15 K

Lili Zhang

Yingmin Yu

Zhaohui Liao

Xiaosheng Xu

Xin Huang

Bing Jia

Qingsong Li

Journal of Chemical & Engineering Data

J CHEM ENG DATA

Liquid–Liquid Equilibrium for the Ternary Systems Water + 1-Butanol + 1-Hexanol or 1-Octanol at 303.15, 313.15, and 323.15 K

Kanungnit Chawong

Boonpradab Daengpradab

Panarat Rattanaphanee

Journal of Solution Chemistry

J SOLUTION CHEM

Liquid–Liquid Equilibrium of Water + 1-Butanol + Inorganic Salt Systems at 303.15, 313.15 and 323.15 K: Experiments and Correlation

Mohammad Reza Heidari

Babak Mokhtarani

Naser Seghatoleslami

Ali Sharifi

Mojtaba Mirzaei

The Journal of Chemical Thermodynamics

J CHEM THERMODYN

Liquid–liquid extraction of aromatics from their mixtures with alkanes using 1-methyl 3-octylimidazolium thiocyanate ionic liquid