Thermodynamic Properties Research Articles

Study of the fundamental physical characteristics of the Zintl phase K2BaCdSb2

The structural, elastic, thermodynamic, electronic, and thermoelectric characteristics of K2BaCdSb2 were investigated utilizing ab initio methods. The structural, elastic, and thermodynamic properties were calculated using the pseudopotential plane wave approach with the GGA-PBEsol exchange-correlation functional. The computed equilibrium structural characteristics closely match the available data. The anticipated elastic constants reveal that K2BaCdSb2 is mechanically stable, brittle, and exhibits significant elastic anisotropy. The full potential linearized augmented plane wave approach with the Tran-Blaha modified Becke-Johnson potential was used to determine the electronic structure of K2BaCdSb2.It is found that K2BaCdSb2 is a semiconductor with a Γ-Γ type direct bandgap of 0.85 eV. Bonding analysis shows the bond between Cd and Sb atoms within the [CdSb2]4− polyanion is of covalent nature and that between the K/Ba atom and the [CdSb2]4− polyanion is of ionic character. The thermoelectric characteristics of K2BaCdSb2 were analyzed at a temperature of 500 K for of charge-carrier concentrations from 1 × 1018 to 3 × 1020 cm−3.When the concentration of holes is 1.0 × 1020 cm−3, The power factor reaches a value of 17 × 1010 W m−1 K−2.s−1 for a hole concentration of 1.0 × 1020 cm−3. For the p-doped K2BaCdSb2 with a concentration of 1.0 × 1018cm−3, the electronic figure of merit is 0.95.

Exploring the influence of acetylenic acetogenin unsaturation patterns on lipid interface interactions: Insights from surface chemistry, rheology, and spectroscopy

This study explores how the unsaturation patterns of three acetogenins from Porcelia macrocarpa (2S,3R,4R)-3-hydroxy-4-methyl-2-(eicos-11′-yn-19′-enyl)-butanolide (1), (2S,3R,4R)-3-hydroxy-4-methyl-2-(eicos-11′-ynyl)-butanolide (2), and (2S,3R,4R)-3-hydroxy-4-methyl-2-eicosyl-butanolide (3)—affect their interactions with lipid interfaces, using Langmuir monolayers of dipalmitoyl-phosphoethanolamine (DPPE) as a model for protozoal membranes. The hypothesis posits that unsaturated acetogenins (1 and 2) will exhibit distinct behaviors compared to the saturated acetogenin (3) due to structural differences. Experiments incorporated each acetogenin into DPPE monolayers, employing techniques like tensiometry, dilatational rheology, infrared spectroscopy, and Brewster angle microscopy (BAM) to assess interactions and changes in film properties. Results showed that unsaturated acetogenin 1, active against Leishmania infantum and Trypanosoma cruzi, destabilized the film and induced rapid molecular reorganization, while acetogenin 2, inactive against these parasites, uniquely increased the viscous contribution to viscoelasticity. Saturated acetogenin 3 did not integrate into the film. All acetogenins enhanced fluidity, reducing elasticity and viscosity, with BAM revealing phase separation only in acetogenin 2. Infrared spectroscopy underscored the impact of drug-lipid interactions, leading to the conclusion that unsaturated acetogenins 1 and 2 have a more significant influence on thermodynamic and structural properties than acetogenin 3, offering insights into their potential therapeutic mechanisms.

Optimization of microwave-assisted drying of scallions (Allium fistulosum L.): A comprehensive study on drying kinetics, energy consumption, CO2 emissions, and thermodynamic properties

This study explores the effectiveness of microwave-assisted drying for scallions (Allium fistulosum L.), focusing on drying kinetics, energy consumption, CO2 emissions, and thermodynamic properties. Scallion samples were subjected to different microwave power levels (136 W and 264 W) and varying sample masses (5 g, 10 g, and 20 g) to assess the drying process. The Page model was identified as the most suitable for describing the drying kinetics, providing a precise fit to the experimental data. The study revealed that higher microwave power levels significantly enhanced the drying efficiency by increasing moisture diffusivity, thereby reducing drying time. The thermodynamic analysis indicated that the drying process is endothermic, requiring external energy for moisture removal, with positive enthalpy and Gibbs free energy values confirming the non-spontaneous nature of the process. Entropy analysis suggested a decrease in molecular disorder during drying. In terms of energy consumption and CO2 emissions, the results highlighted that microwave-assisted drying offers a lower environmental impact, with specific energy consumption (SEC) values demonstrating efficient energy use during the drying process. This study supports the viability of microwave-assisted drying as a sustainable and efficient method for processing scallions. The findings provide valuable insights for optimizing drying processes in the food industry, emphasizing the potential for microwave drying technologies to improve energy efficiency and reduce environmental impact.

Experimental and computational insight in molecular interactions of imidazolium based deep eutectic solvent with selected alcohols (C1 and C2)

The experimental thermophysical properties (densities (ρ), speed of sound (u) and refractive (nD) indices) of binary mixtures containing 1:3 mol ratio of [1-butyl-3-dimethylimidazolium chloride to ethylene glycol] [BMIM]Cl: EG], deep eutectic solvent (DES), with selected alcohols (methanol and ethanol) were measured. The measurements of the binary mixtures and the pure solvents were conducted at temperatures ranging from (293.15 to 313.15) K in the interval of 5 K and at ambient pressure using an Anton Paar densitometer. Thermodynamic properties such as excess molar volumes (VmE), intermolecular free length (Lf), isentropic compressibilities (ks), deviation in isentropic compressibilities (Δks) and deviation in refractive indices (ΔnD) were computed from the measured data of physical properties. These excess thermodynamic properties are utilized to investigate the intermolecular interactions occurring between imidazolium DES and methanol or ethanol. Geometry optimization calculations were undertaken using Density Functional Theory (DFT) to model the structure of DES with a 1:1 mol ratio employing the B3LYP-D3 functional and a basis set of 6–31G++**. The DFT results revealed that the interaction energies within the DES in the presence of solvent favoured the formation of the complex. Furthermore, interrogation of the optimized structures at molecular level showed that the interactions were mediated by the electrostatic ionic bonding with the co-solvent playing a significant role in solubility. The excess molar volumes of binary mixtures were correlated using the Lorentz-Lorenz equation, and the densities and refractive indices were predicted using the Lorentz-Lorenz equation. The interaction energies and electrostatic interactions between the different solvents were predicted using quantum mechanics. The experimental data was found to be in good agreement with the theoretical data for the measured properties as well as the computational predictions of the stability of the systems.

Thermodynamic excess properties of the methyl tert-butyl ether + benzene + cyclohexane ternary system and its binary subsystems at temperature T = (293.15, 298.15, 303.15, and 313.15) K and ambient pressure

ABSTRACT This work reports for the first time, the experimental densities and sound speeds for the ternary system {methyl tert-butyl ether + benzene + cyclohexane} within the temperature range (293.15 to 313.15) K and under ambient pressure conditions. The related binary subsystems have also been reported. Experimental data were used to derive excess molar volumes and excess isentropic compressibilities. Redlich-Kister and Cibulka’s equations correlated the binary and ternary excess properties, respectively, with standard deviations falling below the estimated uncertainties of the corresponding properties. The results have been interpreted in terms of molecular interactions between mixtures’ components and structural effects. Additionally, two symmetric (Kohler and Muggianu) and two asymmetric (Hillert and Toop) binary contribution models have been tested for their ability to predict the excess properties of the ternary excess properties.

Microcanonical Monte Carlo of Lennard-Jones microclusters.

A novel statistical mechanical methodology is applied to clusters of N ≤ 7 atoms. Exact statistical analogs for any energy derivative of entropy ∂mS/∂Em are used in rigorous microcanonical Monte Carlo simulations to vastly enlarge the pool of measurable thermodynamic properties relative to previous work. All analogs are given for two alternative partition functions of the microcanonical ensemble. Coarse grained energy distributions are used to establish the existence of melting transitions. LJ7, LJ5, and LJ4 are found to exhibit trimodal distributions, a feature not being reported before. Varieties of combinations of entropy derivatives are tested for a direct detection of the melting region. It is shown that for such a purpose, derivatives of at least fourth order are necessary.

Observations of Kappa Distributions in Solar Energetic Protons and Derived Thermodynamic Properties

In this paper, we model the high-energy tail of observed solar energetic proton energy distributions with a kappa distribution function. We employ a technique for deriving the thermodynamic parameters of solar energetic proton populations measured by the Parker Solar Probe Integrated Science Investigation of the Sun EPI-Hi high-energy telescope, over energies from 10 to 60 MeV. With this technique, we explore, for the first time, the characteristic thermodynamic properties of the solar energetic protons associated with an interplanetary coronal mass ejection (ICME) and its driven shock. We find that: (1) the spectral index or, equivalently, the thermodynamic parameter kappa of solar energetic protons (κ EP) gradually increases, starting from the pre-ICME region (upstream of the CME-driven shock), reaching a maximum in the CME ejecta (κ EP ≈ 3.5), followed by a gradual decrease throughout the trailing portion of the CME; (2) the solar energetic proton temperature and density (T EP and n EP) appear anticorrelated, a behavior consistent with subisothermal polytropic processes; and (3) values of T EP and κ EP appear to be positively correlated, indicating an increasing entropy with time. Therefore, these proton populations are characterized by a complex and evolving thermodynamic behavior, consisting of multiple subisothermal polytropic processes, and a large-scale trend of increasing temperature, kappa, and entropy. This study and its companion study by Livadiotis et al. open up a new set of procedures for investigating the thermodynamic behavior of energetic particles and their shared thermal properties.

Exploring the interaction of Cu-modified B12N12 nanocages for Favipiravir drug delivery using density functional theory study

Drug delivery has become a pivotal strategy in medical research, aiming for precise delivery near cells while minimizing unwanted effects. In this study, we have used density functional theory (DFT) calculations at the B3LYP/6-311G(d,p) basis set to explore the potential of Cu-modified boron nitride (B12N12) nanocages as smart nanocarriers for delivering the Favipiravir (FAV) drug. This study examined the adsorption energy, electronic features, and thermodynamic properties (ΔG and ΔH) of FAV with B12N12 and Cu-modified B12N12 nanocages, revealing enhanced drug-delivery capacity with notable physisorption and negative adsorption energies. A comprehensive analysis confirmed FAV’s interaction with Cu-modified B12N12 nanocages, involving frontier molecular orbitals, adsorption energy, fractional charge transfer, molecular electrostatic potential (MEP), non-covalent interaction (NCI), and natural bond orbital (NBO) assessments. The analyses of frontier molecular orbitals (FMO), partial density of states (PDOS), and natural bond orbital (NBO) indicate that nanocages act as charge acceptors, while the drug acts as a charge donor during the adsorption process. Among the various Cu-modified B12N12 nanocages studied, Cu-doped CuB11N12 emerged as the most promising candidate for transporting FAV, showcasing notably moderate recovery time (ranging from 29.01 ms to 7.25 s at 298.15 K). Remarkably, the CuB11N12 system exhibited exceptional electronic sensitivity (ΔEgap = 65.38 %) to the FAV drug, surpassing other modified systems. Among the modified cases, the Cu-decorated Cu@b64 and Cu@b66 nanocages showed the most significant decrease in energy levels before and after FAV absorption, reducing from 3.28 eV and 3.33 eV to 1.54 eV and 1.59 eV, respectively. This elucidation may lay the foundation for developing effective drug-delivery systems using nanocages for targeted therapies. In conclusion, this study offers a comprehensive insight into the interaction mechanism between the FAV drug and B12N12, unveiling the potential of Cu-modified B12N12 nanocages as promising candidates for delivering the FAV drug.

In silico identification of novel CDK4 inhibitors for retinoblastoma

Retinoblastoma is a kind of cancer that mostly affects children's eyes, and this study intends to find drugs that can suppress the protein kinase cyclin-dependent kinase 4 (CDK4). CDK4 overexpression leads to the hyper-phosphorylation of RB tumor suppressor protein, which ultimately results in uncontrolled cell division. Aberration of cell cycle regulation, specifically the excessive expression of transcription factors responsible for uncontrolled cell division causes retinoblastoma progression. Hence, we screened 25,000 kinase-targeted small molecules against CDK-4 by Glide in Maestro, the top 11 were chosen based on docking scores, binding modes, chemical variety, and other parameters. We ran molecular dynamics (MD) simulations of top hits found in the docking studies and determined their free binding energy. This helped us to understand their thermodynamic and dynamic properties, as well as confirm the docking results, finally the two most promising ligands (3396 and 960) were obtained. As a result of our research, we have identified promising new compounds for treating retinoblastoma. To validate the possible therapeutic and preventative effects of this ligand, rigorous experimental validation, animal studies as well as clinical trials would be required.

The study of thermodynamic properties of diethylene glycol monoethyl ether with 2-alkanols (C3 − C7) with use of PFP and ERAS modeling

Thermodynamic properties like excess volume VmE, excess partial volume V¯m,iE, in isentropic compressibility deviations Δ Ks, and refractive index deviations ΔnD, have been calculated based on experimental density ρ, speed of sound u, and refractive index nD, by an Anton Paar / DSA 5000/ densimeter and Anton Paar Abbemat / 500/ refractometer. The systems of diethylene glycol monoethyl ether (DEGEE) + 2-propanol, or + 2-butanol, or + 2-pentanol, or + 2-hexanol, or + 2-heptanol, were given at T = (298.15–318.15) in 10 K intervals at ambient pressure (81.5 kPa) have been investigated. Data was fitted by Redlich-Kister relation.TheVmE is negative for + 2-propanol and positive sign for other systems observed. The Δ Ks is negative for all systems, except for + 2-heptanol system is positive. The ΔnD is negative for + 2-hexanol or + 2-heptanol systems and is positive for all the rest. The The intermolecular interactions and structure factors were discussed for the binary mixtures. In addition the Prigogine–Flory–Patterson theory (PFP) and Extended Real Associated Solutions (ERAS) models were used to correlate VmE data of binary mixtures. The fitting data for all systems reasonable consistency with experimental data for all the systems.

Theoretical analysis of the structure, thermodynamics, and shear elasticity of deeply metastable hard sphere fluids.

The structure, thermodynamics, and slow activated dynamics of the equilibrated metastable regime of glass-forming fluids remain a poorly understood problem of high theoretical and experimental interest. We apply a highly accurate microscopic equilibrium liquid state integral equation theory, in conjunction with naïve mode coupling theory of particle localization, to study in a unified manner the structural correlations, thermodynamic properties, and dynamic elastic shear modulus in deeply metastable hard sphere fluids. Distinctive behaviors are predicted including divergent inverse critical power laws for the contact value of the pair correlation function, pressure, and inverse dimensionless compressibility, and a splitting of the second peak and large suppression of interstitial configurations of the pair correlation function. The dynamic elastic modulus is predicted to exhibit two distinct exponential growth regimes with packing fraction that have strongly different slopes. These thermodynamic, structural, and elastic modulus results are consistent with simulations and experiments. Perhaps most unexpectedly, connections between the amplitude of long wavelength density fluctuations, dimensionless compressibility, local structure, and the dynamic elastic shear modulus have been theoretically elucidated. These connections are more broadly relevant to understanding the slow activated relaxation and mechanical response of colloidal suspensions in the ultradense metastable region and deeply supercooled thermal liquids in equilibrium.

Predicting the properties of bitumen using machine learning models trained with force field atom types and molecular dynamics simulations

This study enhances the molecular analysis of bitumen by transitioning from traditional chemical descriptors, such as SARA (Saturates, Aromatics, Resins, and Asphaltenes) fractions and elemental compositions, to specific force field atom types in Molecular Dynamics (MD) models. This shift improves the precision in predicting material properties critical for bituminous material characterization. Machine Learning Models (MLMs) were developed to use these atom types as input features, inherently reflecting fundamental chemical characteristics. Trained on data from over 1,770 LAMMPS simulations of diverse bitumen types and conditions, these MLMs enable the prediction of properties like density, heat capacity, solubility parameters, and thermal expansion coefficients without the need for additional MD simulations. The models utilize 30 chemical descriptors corresponding to specific atom types in the PCFF force field, which collectively account for over 95% of the influence on these properties. By accurately predicting fundamental, thermodynamic, and kinetic properties, the use of MLMs and force field atom types allows researchers to efficiently tweak the chemical nature of organic molecules and mixtures to achieve desired properties. With near-instantaneous prediction times, these MLMs offer valuable insights for advancing bitumen research in the construction and petroleum industries, reducing the need for more intensive simulation techniques.

Performance analysis of the adaptive cycle engine with cooling air: From propulsion performance, thermodynamic efficiency, exergy and infrared characteristics

The adaptive cycle engine gains significant attention due to its variable thermodynamic cycles and multi-duct characteristics, which are utilized for thermal management to enhance engine performance. This paper explores the features of multi-duct technology in adaptive cycle engines and aims to improve engine flight performance. An analysis is conducted on the impact of duct air bleed on engine propulsion characteristics, thermodynamic cycle properties, and exhaust system infrared radiation characteristics. Initially, a component-level model of the adaptive cycle engine was established, considering CDFS duct, bypass duct, and third duct air cooling devices. This model uses the ducted cold air to cool the temperature of low-pressure turbine exit, center cone wall, and main nozzle expansion section wall. Subsequently, a method for analyzing the infrared radiation of the engine exhaust system was proposed based on the above model, and the performance of engine components and the overall engine was analyzed in terms of energy, exergy, mechanical efficiency, and thermal efficiency. Finally, the numerical simulations of the propulsion performance, thermodynamic efficiency and infrared characteristics of the adaptive cycle engine with cooling air were carried out under conditions of ground takeoff, subsonic cruise, and supersonic cruise. The simulation results show that the cooling air can effectively enhance engine performance and infrared stealth capabilities under various flight conditions. The ducted air extraction measures proposed in the paper could effectively improve the propulsion efficiency and stealth characteristics of the engine, providing important references for the development of more efficient aeroengine.

The effects of graphene oxide nanoparticles on the mechanical and thermal properties of polyurethane/polycaprolactone nanocomposites; a molecular dynamics approach

Using molecular dynamics simulations using LAMMPS and other tools, this work examined the effect of graphene oxide nanoparticles on the mechanical and thermal properties (TPs) of polyurethane/polycaprolactone nanocomposites. The simulations examined the atomic, MP, and thermodynamic properties of atomic structures while examining and equilibrating them. After 10 ns of equilibration at 300 K and 1 bar, samples were convergent and the simulation parameters were confirmed. The addition of GO-NPs significantly enhanced TPs and MPs, with optimal improvements observed at a 2 % concentration. Specifically, increasing GO-NP content from 0.5 % to 2 % resulted in increases in heat flux from 680.95 to 714.09 W/m2, thermal conductivity from 0.69 to 0.93 W/m·K, and Young's modulus from 5.91 to 6.63 MPa. This is while increasing GO-NP content from 0.5 % to 2 % resulted in decreases in both the mean square displacement and glass transition temperature (Temp) to 0.22 Å2and 318 K, respectively. However, further increasing the GO-NP concentration to 5 % led to a decrease in HF and TC, likely due to nanoparticle agglomeration, which also reduced mechanical strength and increased MSD and Tg. This study underscores the importance of optimizing GO-NP concentration, with 2 % identified as the most effective for enhancing the properties of PU/PCL/GO-NCs.

Study on the impacts of refrigerant leakage on the performance and environmental benefits of heat pumps using R513A as replacement of R134a

The escalating threat of global warming has highlighted the imperative to address the greenhouse effect. R513A is recognized as a viable substitute for R134a, providing a lower global warming potential (GWP) while preserving similar thermodynamic properties. However, refrigerant leakage is one of the common faults in heat pump equipment. For industrial heat pumps, refrigerant leakage can make the system less stable and affect normal industrial production, while long-term leakage can also affect the carbon emissions of the industry. When substituting refrigerants, it is crucial to consider not only their distinct properties under typical operating conditions but also the stability and environmental impact of the alternative refrigerant in cases of leakage. This paper focuses on experimentally evaluating the impact of using R513A to replace R134a on the performance of refrigeration systems under the condition of rapid refrigerant leakage. Then the life cycle climate performance evaluation (LCCP) theory is used to assist experimental results in evaluating the carbon footprints of R513A and R134a systems at different annual leakage rates. The results show that R513A has better stability than R134a when responding to rapid refrigerant leakage. This paper determines the changes in annual electricity consumption and indirect emissions under several annual leakage rates and finds that the impact of leakage on indirect emissions is also not negligible. During the utilization phase of the equipment, when leakage was taken into account, the carbon emissions of the R134a system were higher.

Enhanced optoelectronic and thermoelectric properties of half Heusler compounds KXSb (X = Be, Mg, Ca and Sr): A first principle study

In the present paper, structural, electronic, elastic, thermodynamic, optical, and thermoelectric properties of h-H alloys KXSb (X = Be, Mg, Ca, and Sr) are investigated for the first time. These properties were explored using quantum mechanical model – the density functional theory (DFT) with both GGA-PBE and TB-mBJ exchange-correlation functional. The Boltzmann transport equations and the Full Potential Linearized Augmented Plane wave (FP-LAPW) approach, as built into the WIEN2k code, are used to investigate these properties. The band structures and density of states (DOS) are also studied. The half-Heusler compounds show semiconductor properties with both the GGA and mBJ methods, while the KBeSb alloy exhibits metallic nature under the GGA-PBE approach. The elastic and thermo dynamical properties were also investigated, and the results revealed that the compounds are mechanically and thermally stable. The observed high Debye temperature (ϴD) implies that the alloy is harder and possesses a significant Debye sound velocity. The current paper highlights the optical and thermoelectric applications of the alloys. At 900 K, KCaSb exhibits maximum power factors of 8.83 × 1011 (W/mK2s) with the GGA-PBE method and 8.19 × 1011 (W/mK2s) with the TB-mBJ approach.

Computational insights into structural, electronic, optical and thermoelectric features of ternary chalcogenide Ca2GeX4 (X=S, Se, Te) compounds

The advancements in materials engineering for clean energy and greenhouse gas reduction has attracted global attention. Furthermore, the distinct electrical and optical properties of ternary chalcogenides are critical for their application in solar energy conversion. In this study, the electronic, optical, thermodynamic, and thermoelectric transport properties of the ternary chalcogenide Ca2GeX4 (X = S, Se, and Te) compounds are comprehensively investigated using the density functional theory-based WIEN2k package. The findings indicate that ternary chalcogenide Ca2GeX4 compounds possess substantial band gaps and display strong covalent bonding characteristics. Analysis of the density of states reveals minimal impact from S-s and S-p states, while highlighting the significance of Ca-s and Ge-s states. The investigated materials show significant UV absorption with reflectance between 30 and 40 % which peaks at 13.5 eV at about 65 %, confirming the optical properties of the ternary chalcogenide Ca2GeX4. The positive Seebeck coefficient suggests that holes are the primary charge carriers in tested materials, with thermal energy rising in accordance with the chalcogenide's atomic number. Several thermoelectric properties that demonstrate the suitability of these materials for thermoelectric applications were also discussed. Overall, the findings confirm the thermoelectric and optoelectronic properties of Ca2GeX4 materials, which may facilitate the creation and development of effective optoelectronic devices.

Retraction Note: Electronic, thermodynamic, optical, and thermoelectric properties of Sr2RuO4 compound: Ab-initio principle

Retraction Note: Electronic, thermodynamic, optical, and thermoelectric properties of Sr2RuO4 compound: Ab-initio principle

Minimum measurable length inspired thermodynamic characteristics of the Schwarzschild black hole surrounded by the cloud of strings and quintessence

We explore the thermodynamic properties of the Schwarzschild black hole surrounded by quintessence matter and a cloud of strings within the framework of the generalized Heisenberg algebra. We provide precise computations of temperature, heat capacity, and entropy associated with this black hole and investigate the impacts of various deformations of the Heisenberg algebra on these thermodynamic parameters. The findings are compared with those for the usual Schwarzschild black hole. Additionally, the behavior of the isotherm related to this black hole is studied. It is anticipated that remnants will hold the key to solving the information loss problem. It is observed that different deformations of the Heisenberg algebra, which introduce minimum measurable length, maximum measurable momenta, or both simultaneously, could lead to the existence of a black hole remnant. Furthermore, it is noted that both exotic fields, cloud of strings and quintessence contribute to the quantum gravity-corrected entropy of the composite system.

Ionic liquids based azeotropic separation of refrigerants R410A (R32+R125) and R508B (R23+R116) through hybrid extractive distillation

ABSTRACT The increment in GreenHouse Gases (GHGs) promotes high Global Warming Potential (GWP) due to the production and consumption of hydrofluorocarbons (HFCs) that diverts the aim toward the recycling and reclaiming of refrigerant gases. However, the presence of azeotrope in refrigerant mixtures restricts the recycling process. Therefore, in this work, the refrigerant R410A and R508B have been separated through the hybrid extractive distillation method by using [HMIM][TF2N] and [BMIM][BF4] as a solvent in ASPEN Plus. UNIFAC model has been used for the correlation of ionic liquid in ASPEN Plus. For thermodynamic properties, Cosmotherm has been used with the collaboration of TurbromoleX. The Vapor-liquid Equilibrium (VLE) data has been predicted by using the UNIFAC group contribution method. The Total Annual Cost (TAC) analysis with optimization has been performed. Besides that, the energy analysis has also been performed. In the overall separation process and (TAC) analysis, [BMIM][BF4] proves to be more efficient with high separation efficiency and minimal TAC requirements. Whereas, [HMIM][TF2N]/R508B provides less CO2 emission.