Cosmo-Rs Predictions

In recent years, green solvents named deep eutectic solvents (DESs) have been found to possess significant properties and to be applicable in several technologies. Choline chloride (ChCl) mixed with urea at a ratio of 1:2 and 80 °C was the first discovered DES. In this article, chemical structure and combination mechanism of ChCl: urea based DES were investigated. Moreover, the implementation of this DES in water removal from natural gas was reported. Dehydration of natural gas by ChCl:urea shows significant absorption efficiency compared to triethylene glycol. All above operations were retrieved from COSMOthermX software. This article confirms the potential application of DESs in gas industry.

This work presents the development of molecular-based mathematical models for the prediction of electrical conductivity of Deep Eutectic Solvents (DESs). Two new Quantitative Structure-Property Relationship (QSPR) models based on COSMO-RS molecular charge density distributions (S σ-profiles) were developed using data obtained from the literature. The data comprised of 236 experimental electrical conductivity measurements for 21 ammonium-and phosphonium-based DESs covering a wide range of temperatures and molar ratios. First, the hydrogen bond acceptors (HBAs) and hydrogen bond donors (HBDs) of each DES were successfully modeled using COSMO-RS. Then, the calculated S σ-profiles were used as molecular descriptors. The relation between the conductivity and the descriptors in both models have been expressed via Multiple Linear Regression (MLR). The first model accounted for the structure of the HBA, the HBD, the molar ratio, and temperature, while the second model additionally incorporated the interactions between the molecular descriptors. The results showed that by accounting for the interactions, the regression coefficient (R 2) of the predictive model can be increased from 0.801 to 0.985. Additionally, the scope and reliability of the models were further assessed using Applicability Domain (AD) analysis. The findings showed that QSPR models based on S σ-profiles as molecular descriptors are excellent at describing the properties of DESs. Accordingly, the obtained model in this work can be used as a useful guideline in selecting DESs with the desired electrical conductivity for industrial applications.

Highlights  Dispersion efficiency of asphaltene using ionic liquids were discussed.  Sigma profile of all the studied ILs were analyzed.  Activity Coefficient, excess enthalpy, HB-donor sigma moment and HB_accepter sigma moments were predicted  Effect of structural variation of IL such as cation head family, alkyl chain length of cation, functional group on cation alkyl chain, nature of anion, alkyl chain length of anion, functional group of anion and polarity of cation and anion.  COSMO_RS supports that not only charge sharing ability of cation and nonpolar side chain but also hydrophobicity of anion drives the dispersion efficiency of asphaltene.

Highlights  Dispersion efficiency of asphaltene using ionic liquids were discussed.  Sigma profile of all the studied ILs were analyzed.  Activity Coefficient, excess enthalpy, HB-donor sigma moment and HB_accepter sigma moments were predicted  Effect of structural variation of IL such as cation head family, alkyl chain length of cation, functional group on cation alkyl chain, nature of anion, alkyl chain length of anion, functional group of anion and polarity of cation and anion.  COSMO_RS supports that not only charge sharing ability of cation and nonpolar side chain but also hydrophobicity of anion drives the dispersion efficiency of asphaltene.

Regarding of many issues faced by the industrial process to remove C02. The writer decides to come out with the latest innovation and technology that can overcome the problem. The current technology is using chemical and physical solvent. The major drawback ofthe traditional gas absorption separation is mainly causes by foaming issues, corrosion issues, effect of impurities and concentration ofthe solvent. Several issues and challenges that in using current C02 removal method is the intensive energy requirements, the corrosivity of the solvents, low C02 loading capacity, hazardous to human health and environment, the degradation of amine, and high cost to maintain the solvent. Therefore, new methodology or approach is needed to overcome this problem. The objective of this research was to identify potential Ionic Liquid for C02 adsorption and to investigate C02 adsorption process by selected Ionic Liquid. There are 3 types of ionic liquid that proved can absorb 0O2 which is l-K-butyl-3-mefhylimidazolium tetrafluoroborate, [bmim]+[BF4]M-«-butyl-3-methylimidazohum dicyanamide and [bmim]+pCA]'l-butyl-3-methylimidazolium acetate, [bmimf[acetatef. The criteria considered to chose the ionic liquid is easy to synthesis, have a very low vapour pressure, minimal degradation of ionic liquid, chemically stable, environmentally friendly, have distinct selectivities and having carboxylate moiety bond. However the best among those 3ionic liquids was chosen due to certain circumstances. In this research it involves several major activities, the preparation of ionic liquid, characterization of ionic liquid, an absorption study on the ionic liquid and result analysis on the ionic liquid. The study also involves a comparison with monodiethanolamine,MEA which is the common chemical solvent that is being used in the process plant The result from each solvent has been compared in the result analysis. The chosen ionic liquid has proven can absorb C02 and can be further research for implementation in the process industry.

Carbon dioxide capture and storage (CCS) is highly expected to be mitigating the discharges of carbon dioxide in a surrounding environment. Solvents are an integral part of CCS. So far, several solvents have been explored the interest of meeting the requirements such as accessibility, non-harmfulness, biocompatibility, recyclability, and inexpensiveness. However, most solvents face failure in fulfilling the requirements due to many factors, so, this review paper gives a brief discussion about another category of solvent, an analogue of ionic liquids (ILs) named deep eutectic solvent (DES). Extensive research has been done on DES in recent years because of their various attractive advantages, i.e., non-poisonousness, biodegradability, cheap cost and easy preparation, that make them as a promising green solvent for many industrial procedure and application, for instance, polymer synthesis, biodiesel treatment, green chemistry, electrochemistry etc. Therefore, this manuscript mainly fo...

Kinetic hydrate inhibitors (KHIs) are employed to mitigate gas hydrate formation in pipelines at low concentrations. Ionic liquids and conventional available KHIs (polymers) perform poorly at high subcooling and extended shut-in conditions. Thus, it's necessary to understand the inhibition mechanism and performance of mix kinetic inhibitors for gas hydrate mitigation in oil and gas transmission lines. In this work, the synergic kinetic inhibition effect of 1-Ethyl-3-methy-limidazolium chloride (EMIM-Cl) + Polyvinylpyrrolidone (PVP) on the induction time and gas uptake during carbon dioxide (CO2) gas hydrate formation is reported. The study was performed in a high pressure sapphire cell at a pressure and temperature of 36 Bar and 1 o C respectively using an isochoric constant cooling method. Result suggests that, the induction time of deionized water + carbon dioxide hydrate increased over 100% in the presence of pure EMIM-Cl and PVP, with PVP slightly higher than EMIM-Cl comparatively. Surprisingly, a significant reductions in CO2 hydrate inhibition performance is observed in the presence of EMIM-Cl + PVP studied synergic systems compared to their inhibition in pure state.

We present a snapshot of the current status of understanding structure, dynamics, and molecular interactions within deep eutectic solvents (DESs) gained from a computational perspective. The simulations reported thus far have been largely aimed at unravelling the relationship between the molecular features within a DES and the depressed melting temperature at its eutectic composition. Computational efforts consistently reveal that the addition of hydrogen bond donors significantly disrupts long-range ordering of the cation-anion arrangement in choline chloride, resulting in significant moderation of the interaction energies between the components of the DES. These studies paint a picture of DES formation being accompanied by hydrogenbond directed charge transfer processes yielding transient cage-like formation and nanoscale ordering entailing segregation of the ionic and molecular domains. Computational insights, further uncover how unique solvation features present within DESs may lead to enhanced biomolecular (e.g., protein, nuclei acid, polysaccharide) stability and/or activity while also offering advantages as environmentally-responsible gas sorbents as well.

We present a snapshot of the current status of understanding structure, dynamics, and molecular interactions within deep eutectic solvents (DESs) gained from a computational perspective. The simulations reported thus far have been largely aimed at unravelling the relationship between the molecular features within a DES and the depressed melting temperature at its eutectic composition. Computational efforts consistently reveal that the addition of hydrogen bond donors significantly disrupts long-range ordering of the cation-anion arrangement in choline chloride, resulting in significant moderation of the interaction energies between the components of the DES. These studies paint a picture of DES formation being accompanied by hydrogenbond directed charge transfer processes yielding transient cage-like formation and nanoscale ordering entailing segregation of the ionic and molecular domains. Computational insights, further uncover how unique solvation features present within DESs may lead to enhanced biomolecular (e.g., protein, nuclei acid, polysaccharide) stability and/or activity while also offering advantages as environmentally-responsible gas sorbents as well.

Deep eutectic solvents (DESs) are one of the most rapidly evolving types of solvents, appearing in a broad range of applications such as nanotechnology, electrochemistry, biomass transformation, pharmaceuticals, membrane technology, biocomposite development, modern 3D-printing, and many others. The range of their applicability continues to expand, which demands the development of new DESs with improved properties. To do so requires an understanding of the fundamental relationship between the structure and properties of DESs. Computer simulation and machine learning techniques provide a fruitful approach as they can provide predictions, reveal physical mechanisms and readily be linked to experiments. This review is devoted to the computational research of DESs and describes technical features of DES simulations and the corresponding perspectives on various DES applications. The aim is to demonstrate the current frontiers of computational research of DESs and discuss future perspectives.

Formation of gas hydrates during oil and gas production especially in the deep offshore (having limited access) with low temperatures and very high pressures is inevitable. These crystalline solids plug the pipelines, valves, transmission lines and chokes giving rise to shut-ins and NonProductive Times (NPT) which cost the oil and gas operators billions of dollars to remediate. Its safety concerns are also an issue in oil and gas production. The Costaceae plant family is a medicinal plant family widely spread across the tropics of Africa, America and Asia that possess anti-oxidation capacity. Extract was prepared from freshly cut stems and subjected to phytochemical screening. Anti-oxidation capacity had to do with phenolic compounds present in it. Using a mini flow hydrate apparatus as experimental set-up, and varying weight percentages of 1, 2 and 3, the extract inhibited hydrate formation. The weight percentage of the Costaceae Family Extract (CFE) with the highest inhibition cap...

The effects of a hydrogen bond acceptor and hydrogen bond donor on carbon dioxide absorption via natural deep eutectic solvents were studied in this work. Naturally occurring non-toxic deep eutectic solvent constituents were considered; choline chloride, b-alanine, and betaine were selected as hydrogen bond acceptors; lactic acid, malic acid, and fructose were selected as hydrogen bond donors. Experimental gas absorption data were collected via experimental methods that uses gravimetric principles. Carbon dioxide capture data for an isolated hydrogen bond donor and hydrogen bond acceptor, as well as natural deep eutectic solvents, were collected. In addition to experimental data, a theoretical study using Density Functional Theory was carried out to analyze the properties of these fluids from the nanoscopic viewpoint and their relationship with the macroscopic behavior of the system, and its ability for carbon dioxide absorption. The combined experimental and theoretical reported ap...

This study evaluates the kinetic hydrate inhibition (KHI) performance of four quaternary ammonium hydroxides (QAH) on mixed CH4 + CO2 hydrate systems. The studied QAHs are; tetraethylammonium hydroxide (TEAOH), tetrabutylammonium hydroxide (TBAOH), tetramethylammonium hydroxide (TMAOH), and tetrapropylammonium hydroxide (TPrAOH). The test was performed in a high-pressure hydrate reactor at temperatures of 274.0 K and 277.0 K, and a concentration of 1 wt.% using the isochoric cooling method. The kinetics results suggest that all the QAHs potentially delayed mixed CH4 + CO2 hydrates formation due to their steric hindrance abilities. The presence of QAHs reduced hydrate formation risk than the conventional hydrate inhibitor, PVP, at higher subcooling conditions. The findings indicate that increasing QAHs alkyl chain lengths increase their kinetic hydrate inhibition efficacies due to better surface adsorption abilities. QAHs with longer chain lengths have lesser amounts of solute partic...

The thermodynamic gas hydrate suppression behavior of four Deep Eutectic Solvents (DESs) was evaluated in this paper. The mixtures of Hydrogen Bond Acceptors (HBA), Tetraethylammonium Acetate (TEAAC), and Tetraethylammonium Bromide (TEAB) with Hydrogen Bond Donors (HBD), Mono-Ethylene Glycol (MEG), and Glycerol were used to make the DES. The DESs were made at a 1:7 molar ratio for the combinations of TEAAC:MEG, TEAAC:Glycerol, TEAB:MEG, and TEAB:Glycerol. The Hydrate Liquid-Vapor Equilibrium (HLVE) data for CO2 were evaluated through the T-cycle method at different temperature (273.15–283.15 K) and pressure (2–4 MPa) conditions in the presence and absence of 5 wt % aqueous DES solutions. The inhibition effects showed by the DESs, including average suppression temperature (ΔŦ) and gas hydrate dissociation enthalpies (ΔHdiss), were also calculated. The average suppression temperature values of the DESs ranged between 0.4 and 2.4, with the highest inhibition to lowest inhibition order ...

The thermodynamic gas hydrate suppression behavior of four Deep Eutectic Solvents (DESs) was evaluated in this paper. The mixtures of Hydrogen Bond Acceptors (HBA), Tetraethylammonium Acetate (TEAAC), and Tetraethylammonium Bromide (TEAB) with Hydrogen Bond Donors (HBD), Mono-Ethylene Glycol (MEG), and Glycerol were used to make the DES. The DESs were made at a 1:7 molar ratio for the combinations of TEAAC:MEG, TEAAC:Glycerol, TEAB:MEG, and TEAB:Glycerol. The Hydrate Liquid-Vapor Equilibrium (HLVE) data for CO2 were evaluated through the T-cycle method at different temperature (273.15–283.15 K) and pressure (2–4 MPa) conditions in the presence and absence of 5 wt % aqueous DES solutions. The inhibition effects showed by the DESs, including average suppression temperature (ΔŦ) and gas hydrate dissociation enthalpies (ΔHdiss), were also calculated. The average suppression temperature values of the DESs ranged between 0.4 and 2.4, with the highest inhibition to lowest inhibition order ...

Biogas from landfills and wastewater treatment facilities typically contain a wide range of volatile organic compounds (VOCs), that can cause severe operational problems when biogas is used as fuel. Among the contaminants commonly occur aromatic compounds, i.e. benzene, ethylbenzene, toluene and xylenes (BTEX). In order to remove BTEX from biogas, different processes can be used. A promising process for VOCs removal is their absorption in deep eutectic solvents (DES). In this work, three DES: ([ChCl] U TEG [choline chloride]:urea:tetraethylene glycol (1:2:2), [ChCl] U [choline chloride]:urea (1:2), [ChCl] DEG [choline chloride]:diethylene glycol (1:2)) and water were tested to toluene absorption in concentration of 2000 ppm v/v in nitrogen stream. The results demonstrated the high absorption capacity of toluene using DES based on glycols.

Ionic liquids and amino acids are recently introduced as novel gas hydrate inhibitors. However, they show less inhibition impact as compared to commercial gas hydrate inhibitors. Therefore, testing the combined effort of some of the best performed ionic liquids and amino acids in open literature would be necessary to understand and probably increase their inhibition performance. In this study, the synergic thermodynamic inhibition effect of 1-Ethyl-3-methylimidazolium chloride (EMIM-Cl) + glycine on methane hydrate is reported. A sapphire hydrate cell and the T-cycle method was used within the pressures and temperatures ranges of 3-11 MPa and 274-286 K, respectively. Surprisingly the inhibition preformation of the mixed 1-Ethyl-3methy-limidazolium chloride + glycine at 10 wt.% was found to be slightly less than pure 1-Ethyl-3-methy-limidazolium chloride and glycine at same concentration, the results were all found to generally be in the same range with their pure systems (pure 1-Ethyl-3-methy-limidazolium chloride and glycine at 10wt%). This behaviour is probably due to the colligative properties of 1-Ethyl-3-methy-limidazolium chloride and glycine, thus, causing a relatively equal inhibition impact.

Recently Ionic Liquids (ILs) are introduced as novel dual function gas hydrate inhibitors. However, no desired gas hydrate inhibition has been reported due to poor ILs selection and/or tuning method criteria. Trial & error as well as selection based on existing literature are the methods currently employed for selecting and/or tuning ILs. These methods are probabilistic, time consuming, expensive and may not result in selecting high performance ILs for gas hydrate mitigation. In this work, COSMO-RS is considered as a prescreening tool of ILs for gas hydrate mitigation by predicting the hydrogen bonding energies (EHB) of studied IL inhibitors and comparing the predicted EHB to the depression temperature and induction time (Ŧ). Results show that, predicted EHB and chain length of ILs strongly relate and significantly affect the gas hydrate inhibition depression temperature but correlates moderately (R=0.70) with average induction time in literature. It is deduced from the results that, Ŧ increases with increasing ILs EHB and/or decreases with increasing chain length. However, the cation-anion pairing of ILs also affects ILs gas hydrate inhibition performance. Furthermore, a visual and better understanding of ILs/water behavior for gas hydrate inhibition in terms of hydrogen bond donor and acceptor interaction analysis is also presented by determining the sigma profile and sigma potential of studied ILs cations and anions used for gas hydrate mitigation for easy ILs selection.

In natural gas transmission and processing, gas hydrate formation is a major flow assurance challenge which led scientists towards conducting new and more detailed studies on different aspects of gas hydrates inhibitors. Ionic liquids (IL) recently revealed as novel hydrate inhibitors due to their unique properties like electrostatic charges together with ability to form hydrogen bonding with water molecule lead them viable research area in the field of gas hydrate mitigation. This paper highlighted the experimental evaluation of thermodynamic measurements of tetra methyl ammonium hydroxide (TMAOH) for Methane (CH4) and Carbon Dioxide (CO2) gas hydrates. TMAOH belongs to ammonium based ionic liquids (AILs) which is comparatively economical ILs among the other ILs families. Traditional T-cycle technique with isochoric step heating method was adopted for determining thermodynamic inhibition in this work. Results reveal that TMAOH effectively shift the hydrate equilibrium curve to upper pressure and lesser temperature regions for CH 4 + TMAOH + water system and CO 2 + TMAOH + water system. The average reduced temperature obtained for CH4 + TMAOH + water system is around 1.06 o C while for CO2 + TMAOH + water system, the inhibition effect found to be around 2.09 oC. Therefore, this study provides roadmap for superior alternative for the development of novel thermodynamic hydrate inhibitor, which can efficiently control the gas hydrate formation.

In recent years, green solvents named deep eutectic
solvents (DESs) have been found to possess significant properties
and to be applicable in several technologies. Choline chloride (ChCl)
mixed with urea at a ratio of 1:2 and 80 °C was the first discovered
DES. In this article, chemical structure and combination mechanism
of ChCl: urea based DES were investigated. Moreover, the
implementation of this DES in water removal from natural gas was
reported. Dehydration of natural gas by ChCl:urea shows significant
absorption efficiency compared to triethylene glycol. All above
operations were retrieved from COSMOthermX software. This article
confirms the potential application of DESs in gas industry.

In natural gas transmission and processing, gas hydrate formation is a major flow assurance challenge which led scientists towards conducting new and more detailed studies on different aspects of gas hydrates inhibitors. Ionic liquids (IL) recently revealed as novel hydrate inhibitors due to their unique properties like electrostatic charges together with ability to form hydrogen bonding with water molecule lead them viable research area in the field of gas hydrate mitigation. This paper highlighted the experimental evaluation of thermodynamic measurements of tetra methyl ammonium hydroxide (TMAOH) for Methane (CH4) and Carbon Dioxide (CO2) gas hydrates. TMAOH belongs to ammonium based ionic liquids (AILs) which is comparatively economical ILs among the other ILs families. Traditional T-cycle technique with isochoric step heating method was adopted for determining thermodynamic inhibition in this work. Results reveal that TMAOH effectively shift the hydrate equilibrium curve to upper pressure and lesser temperature regions for CH4 + TMAOH + water system and CO2 + TMAOH + water system. The average reduced temperature obtained for CH4 + TMAOH + water system is around 1.06 oC while for CO2 + TMAOH + water system, the inhibition effect found to be around 2.09 oC. Therefore, this study provides road map for superior alternative for the development of novel thermodynamic hydrate inhibitor, which can efficiently control the gas hydrate formation.