Isothermal Coefficient Research Articles

Synthesis and characterization of Schiff base ligand as a carrier and its application for construction of new Mn(II) sensors and their use in petroleum water samples

The ligand (PBABMDP: 2,2′-((1E,1′E)-(1,3-phenylene bis(azanylylidene)) bis(methanyly-lidene))-diphenol was synthesized in a reasonable yield from 2-hydroxybenzaldehyde and m-phenylenediamine and studied using IR, mass, and 1H NMR spectroscopy. PBABMDP has been used as a neutral carrier to make a new carbon paste (CPS) and screen-printed sensors (SPS) that are highly selective to Mn(II) ions. They revealed linear concentration ranges from 1.0 × 10-7 to 1.0 × 10-1 mol L-1 for CPS (sensor I) and from 3.7 × 10-8 to 1.0 × 10-1 mol L-1 for SPS (sensor II), respectively, with Nernstian slopes of 29.01 ± 0.97 and 29.96 ± 0.57 mV decade-1. For sensor I and sensor II, the detection limit, and the response time of the sensors were: 1.0 × 10-7 and 3.7 × 10-8 mol L-1 and 9 and 6 s, respectively. Without observe a divergence, the paste may be used for more than 95 or 182 days and the sensors can be used between 4.0 and 7.5 pH and 3.0 to 8.5 pH. For sensor I and II, the isotherm coefficient of the sensors was 0.000105 and 0.000168 V/oC. The proposed sensors were applied to the determination of Mn(II) ions in real petroleum water samples. The results achieved using this potentiometric method and those obtained with AAS were well agreed.

Validation of the CORD-2 System for the NPP Krško Nuclear Core Design Calculations

The CORD-2 package intended for core design calculations of PWRs has been recently updated with some improved models. Since the modifications could substantially influence the obtained results, a technical validation process is required. This paper presents comparison of some calculated and measured parameters of the NPP Krško core needed to qualify the package. Critical boron concentrations at hot full power for selected cycle burnup points and several parameters obtained during the start-up testing at the beginning of each cycle (hot zero power critical concentration, isothermal temperature coefficient and rods worth) for all 27 finished cycles of operation are considered. In addition, assembly-wise power distribution for some selected cycles is checked. Comparison has shown very good agreement of the CORD-2 calculated values with the selected measured parameter of the NPP Krško core.

Comparison of Bomaplex Blue CR-L Removal by Adsorption Using Raw and Activated Pumpkin Seed Shells

Abstract In this study, removal of colour from wastewaters prepared synthetically using Bomaplex Blue CR-L was investigated using raw and activated pumpkin seed shells by adsorption in a batch system. The effects of stirring speed, adsorbent concentration, dye concentration, temperature and pH on colour removal were investigated, and adsorption capacities of raw and activated pumpkin seed shells were determined. In addition, adsorption kinetics, isotherm coefficients, activation energies and thermodynamic parameters were calculated. The optimal adsorption conditions were determined as pH = 2, stirring speed of 200 rpm, adsorbent concentration of 10 g L−1 and 30 °C. Under the optimal conditions, the maximum removal efficiency of Bomaplex Blue CR-L using raw pumpkin seed shells was 73.01 %. This value rose to 79.71 % after activation processing was applied. Experimental adsorption data show that the adsorption is more suited to the Langmuir adsorption model and works in accordance with the pseudo-first-order kinetics model. As a result of thermodynamic research, ΔH° and ΔS° were 31.515 kJ mol−1 and 109.952 kJ mol−1 K−1 for the raw adsorbent, respectively. For the activated adsorbent, ΔH° and ΔS° were 43.118 kJ mol−1 and 152.237 kJ mol−1 K−1, respectively. The activation energy of adsorption was calculated as 10.918 kJ mol−1 for the raw adsorbent and 9.882 kJ mol−1 for the activated adsorbent.

Pre-conceptual high temperature gas cooled microreactor design utilizing two-phase composite moderators. Part II: Design space and safety characteristics

This work expands on a pre-conceptual microreactor design based on a High Temperature Gas-Cooled Reactor (HTGR) platform generated in the companion paper of this study. Here, power, coolant inlet temperature, and coolant outlet temperature are varied to outline an operable design space associated maximum allowable component temperatures and coolant pressure drop for a given microreactor design. Calculations show that beryllium- and hydride-based composite moderators have a smaller operating design space than graphite because of a lower allowable moderator temperature under the conservative upper limits employed for this study. Power below 6MWth was considered to be undesirable for all designs because of a limited inlet/outlet temperature range. Reactivity Temperature Coefficients (RTC) are calculated to illustrate an inherent safety feature of HTGRs and are fed into a Depressurized Loss of Forced Coolant (DLOFC) without active intervention accident simulation, considered to be a bounding case for fuel temperatures in a HTGR. RTC calculations showed that all designs would expect to have a negative isothermal coefficient through their entire operating cycle and DLOFC calculations showed no case exceed their maximum temperature limits. An additional accident that simulates the release of fission products is performed to compare expected minimum Emergency Planning Zone (EPZ) size for all designs. EPZ calculations showed a marginally smaller achievable size for the composite moderators because of a lower concentration of relevant nuclides due to a more thermal spectrum

Continuous phase transition of higher-dimensional de-Sitter spacetime with non-linear source

For the higher-dimensional dS spacetime embedded with black holes with non-linear charges, there are two horizons with different radiation temperatures. By introducing the interplay between two horizons this system can be regarded as an ordinary thermodynamic system in the thermodynamic equilibrium described by the thermodynamic quantities (T_{eff},~P_{eff},~V,~S,~Phi _{eff}). In this work, our focus is on the thermodynamic properties of phase transition for the four-dimensional dS spacetime with different values of the charge correction {bar{phi }}. We find that with the increasing of the non-linear charge correction the two horizons get closer and closer, and the correction entropy is negative which indicates the interaction between the two horizons stronger and stronger. Furthermore, the heat capacity at constant pressure, isobaric expansion coefficient, and the isothermal compression coefficient have the Schottky peak at the critical point. However, the heat capacity as constant volume for the dS spacetime is nonzero. Finally, the dynamical properties of phase transition for this system have investigated based on Gibbs free energy, where exists the different behavior with that for AdS black holes.

Nanocomposite Fe-Co-V/Zeolite: Highly Efficient Composite for Removal of Methyl Orange Dye

Background: In recent years, the dye industry has rapidly been developed. Dyes are one in all the foremost dangerous groups of chemical compounds found in industrial effluents, which are of considerable importance for reasons like reduced light permeability and therefore the subsequent disruption of the method of photosynthesis in water sources. This study was performed to remove dye using Fe-Co-V /Zeolite from a synthetic wastewater. Methods: After chemical synthesis of the nanocomposite, its structure was studied by spectroscopic techniques. The experiments were performed under different pH values (3-11), contact times (5-50 min), absorbent dose (0.5-0.6g), stirring speed (240-60 rpm), and different concentrations. Results: The results showed that the optimal and final conditions affecting the removal of methyl orange dye in the most suitable conditions for 200 mL of the solution with a concentration of 20 mg/L at pH equal to 3, contact time 20 min, adsorbent dose 0.2 g, jar speed 180 rpm and temperature 25°C, which finally with the application of the optimal data, at a concentration of 2.5 mg/L, the best efficiency was obtained. The examination of isotherm diagrams and isotherm coefficients showed that the adsorption process follows the Freundlich equation. Conclusion: According to the obtained results and physical and chemical properties of the synthesized nanocomposite, it can be used to remove pollutants from the environment such as wastewater and air.

Validating the serpent-ants Calculation Chain Using BEAVRS Fresh Core Hot Zero Power Data

Abstract The serpent Monte Carlo code and the serpent-ants two-step calculation chain are used to model the hot zero power physics tests described in the BEAVRS benchmark. The predicted critical boron concentrations, control rod group worths, and isothermal temperature coefficients are compared between serpent and serpent-ants as well as against the experimental measurements. Furthermore, radial power distributions in the unrodded and rodded core configurations are compared between serpent and serpent-ants. In addition to providing results using a best practices calculation chain, the effects of several simplifications or omissions in the group constant generation process on the results are estimated. Both the direct and two-step neutronics solutions provide results close to the measured values. Comparison between the measured data and the direct serpent Monte Carlo solution yields root-mean-square (RMS) differences of 12.1 mg/kg, 25.1×10−5 and 0.67×10−5 K−1 for boron, control rod worths and temperature coefficients, respectively. The two-step serpent-ants solution reaches a similar level of accuracy with RMS differences of 17.4 mg/kg, 23.6×10−5 and 0.29×10−5 K−1. The match in the radial power distribution between serpent and serpent-ants was very good with the RMS and MAXimum (MAX) for pin power errors being 1.31% and 4.99%, respectively, in the unrodded core and 1.67% (RMS) and 8.39% (MAX) in the rodded core.

Comparison of the ENDF/B-VII.0, ENDF/B-VII.1, ENDF/B-VIII.0, and JEFF-3.3 Libraries for the Nuclear Design Calculations of the Nuclear Power Plant Krško With the CORD-2 System

Abstract Recently, two new nuclear reaction data evaluations have been released: ENDF/B-VIII.0 and JEFF-3.3. Since the neutron nuclear data profoundly influence predictions of the nuclear systems behavior, many researchers have been investigating new data striving for more accurate predictions. The purpose of this study is to examine the effects of the neutron data libraries on the nuclear design calculations of the nuclear power plant (NPP) Krško core. ENDF/B-VII.0, ENDF/B-VII.1, ENDF/B-VIII.0, and JEFF-3.3 libraries are considered. In the first part of this work the effect on the depletion of the typical NPP Krško fuel assembly in infinite geometry is investigated. In the second part, analysis of all 30 completed NPP Krško operating cycles is performed. Performed analysis has indicated differences of a few 100 pcm in multiplication factor for a fresh fuel due to differences in 235U and 238U cross sections. For a burned fuel assemblies, differences are even higher due to different rate of fission products formation, 235U burnout, and Pu production. Observed differences in libraries resulted in differences of several tens of ppm in critical Boron concentration on the core level. Differences in control rods worth and Boron coefficients were inside 1%. Some differences in isothermal temperature coefficient were observed, however, they only marginally affect core power defect going from zero to full power.

Measurements and Reference Correlation of the Density and Speed of Sound and Derived Thermodynamic Properties of Methyl Laurate and Methyl Stearate

The density (ρ) and speed of sound (u) of two fatty acid methyl esters (FAMEs), methyl laurate and methyl stearate, were measured at temperatures from 283 to 353 K and from 313 to 353 K at atmospheric pressure, respectively. A commercial instrument, Anton Paar DSA 5000 M sound-speed analyzer (viscodensimeter), has been employed to the simultaneous measurements of the density and speed of sound of methyl laurate and methyl stearate as the primary components of biodiesel fuel. The measured values of density and speed of sound were used to calculate other derived key thermodynamic properties such as the adiabatic coefficient of bulk compressibility (βS), coefficient of thermal expansion (αP), isothermal coefficient of bulk compressibility (βT), isochoric (CV) and isobaric (CP) heat capacities, enthalpy (ΔH) and entropy (ΔS) difference, partial temperature derivative of enthalpy (∂H/∂T)P and entropy (∂S/∂T)P, and the partial specific volume derivatives of internal energy (∂U/∂V)T (internal pressure) of methyl laurate and methyl stearate as a function of temperature. The measured values of density and speed of sound together with the reported data have been critically assessed for their accuracy and internal consistency and used to develop reference correlation models that are valid over a wide range of temperature (from the melting point to 353 K) and at an atmospheric pressure of 101.325 kPa. The overall uncertainties (at the 95% confidence level) of the reference correlations of the density and speed of sound of methyl laurate and methyl stearate are 0.025 and 0.045%, respectively.

Validation of PWR Neutronics Code Package TORCH V2.0 With Nuclear Power Plant Measurements

This article presents the verification and validation (V and V) of PWR neutronics code package TORCH V2.0 with nuclear power plant (NPP) measurements. The advanced nuclear power engineering design software, TORCH V2.0, was developed by the Nuclear Power Institute of China (NPIC), China National Nuclear Corporation (CNNC). Based on the two-step calculation scheme, TORCH V2.0 mainly contains lattice physics code for assembly homogenization, link calculation code for few-group constant parameterization, and core simulation code for few-group core calculation. The calculation modules of each code were already verified against various benchmark problems, whereas this article focuses on the V and V of linked code system. The measured values of the reactor startup physics test and NPP operation from six PWR NPPs (Daya Bay NPP, Ling Ao NPP, Fangjiashan NPP, Qinshan NPP, Hainan Changjiang NPP, and Fuqing NPP) were utilized to perform the comparison and analysis of V and V. Compared parameters of the reactor startup physics test include critical boron concentration, control rod integral value, boron differential value, and isothermal temperature coefficient. Compared parameters of the NPP operation contain critical boron concentration, assembly-wise power distribution, hot spot factor, and nuclear enthalpy rise factor. The results show that the software TORCH V2.0 has reliable calculation ability and can be applied in the PWR nuclear power engineering design which is based on square fuel assembly.

First-principle study of mechanical, optical and thermophysical properties of NiTiSn

In present work we have studied half-Heusler compound NiTiSn in perspective of optical, mechanical and thermophysical properties at high temperature and high pressure using density functional theory. We have calculated various dielectric properties viz absorption coefficients, optical conductivity, optical reflectivity and electron energy loss. We have also found high refractive index n(0) ≈ 5 of NiTiSn indicating highly denser medium for low energy waves. The calculated absorption coefficient and optical conductivity are in agreement with the experimental ones for optical device. The optical investigation of the compound shows high reflectivity in the UV region of the photon energy. The elastic properties are investigated in most stable structure of NiTiSn in order to ensure its mechanical applications. Our estimated values of Poisson ratio (n = 0.2735) and pughratio (B/G = 1.87) confirm the metallic nature of NiTiSn. Various thermophysical properties viz. Debye temperature, isothermal coefficients, heat capacity, entropy and volume have been studied at high temperature and high pressures which will upgrade its thermoelectric properties study. The thermophysical properties ensures the Debye T3 law and Dulong Petit limit of NiTiSn at high temperatures and high pressures.

A first principle studies of structural, electronic, elastic and thermophysical properties of HfN

In the present paper the structural, electronic, elastic and thermophysical properties of HfN have been explored by density functional theory (DFT) within the generalized gradient approximation (GGA). The transition of HfN from zinc blende cubic structure(B3) to the simple cubic (B1) structure have been reported considering the hybrid exchange correlation (PBE) practical approach and in agreement with experimental data. The elastic properties is investigated in most stable structure of HfN. Our estimated values of poission ratio and pugh ratio confirm the metallic nature of HfN. The electronic properties which include band structure (BS), density of states (DOS), electron density and fermi surface of HfN are well studied and confirm its metallic nature. Moreover the thermophysical properties viz. Debye temperature, isothermal coefficients, heat capacity, entropy and volume have been studied at high temperature and high pressures for the first time. The thermophysical properties ensures the Debye T3 law and Dulong Petit limit of HfN at high temperatures and high pressures.

Determination of moxifloxacin hydrochloride in AVELOX pharmacological formulations using modified potentiometer sensors

Three different carbon paste (CP), silk-screen (SP) and poly (vinyl chloride) (PVC) modified electrodes were obtained to verify the reliability of AVELOX, the generic name of which is Moxifloxacin HCl (AV-MOXH). The sensing membranes were containing AVELOX ion associated complexes with sodium tetraphenylborate (NaTPB), phosphomolybdic acid (PMA), phosphotungstic acid (PTA), and ammonium reineckate (RN) as electroactive materials. All three electrodes gave fast, viable, and near-Nernstian linear responses over a relative wide concentration range that ranged from 1.010-6 to 1.010-2 mol / L AV-MOXH at 25° C with a monovalent cationic decrease. The sensors demonstrated a good discernment of AV-MOXH from numerous inorganic and organic compounds such as glucose, sucrose, Na+, Ca+, etc. Additionally, the isothermal coefficients along with selectivity coefficients were calculated. The modified Screen Printed Electrode sensor appeared to be highly sensitive for the determination of AV-MOXH. The electrode response was observed in pH range 2--6 for ISPE electrodes and IPVC electrodes and 3--7 for ICPE electrodes under various temperature conditions. The short response time, lifetime validity, recovery, and all the methods of validation such as limit of detection and limit of quantification were estimated. The potentiometric method turned out to be suitable for determining AV-MOXH in pharmacological formulations, and the findings obtained are comparable to the “HPLC official method” in terms of the agreement. As a result, the postulated potentiometric approach was verified in accordance with IUPAC guidelines.

Thermally regenerative electrochemical refrigerators decision-making process and multi-objective optimization

Thermally regenerative electrochemical refrigerators have drawn tremendous attention due to their reliability, quietness, eco-friendliness, non-emission of CFC gases, and potential for various applications. This work was conducted to model a thermally regenerative electrochemical refrigerator based on finite-time analysis. The proposed system is analyzed in four diverse temperature ranges, and all losses are considered for more accurate modeling by Python. Moreover, sensitivity analysis was performed for these temperature ranges. The thermodynamic analysis of these states has been demonstrated in detail for the first time. A multi-objective genetic algorithm in MATLAB software was used to achieve the maximum cooling capacity and COP and minimum input power. The optimal values, including system temperature, cell materials, and parameters related to heat exchangers and output results of the genetic algorithm, were prioritized using the weighted aggregated sum product assessment method. The results revealed that in the temperature ranges, 263K<TL<283K, 297K<TH<301K, which are the temperature ranges of cold and hot cells, respectively, the system indicated better performance. Meanwhile, selecting materials with higher specific charging/discharging capacity, isothermal coefficient, and smaller specific heat and internal resistance improves the system’s performance. The optimum values of cooling capacity and system coefficient of performance were acquired as 367.01 W and 0.7301. This paper is expected to pave the way for the lab-scale design of thermally regenerative electrochemical refrigerators.

Acetylcholine and Rivastigmine as Corrosion Inhibitors of Cu – Sn - Zn – Pb Alloy in Hydrochloric Acid Environment: DFT &amp; Electrochemical Approach

The study on the action of Acetylcholine and Rivastigmine as Corrosion Inhibitors of Cu – Sn - Zn – Pb Alloy in Hydrochloric Acid Environment was carried out using density functional theory, electrochemical impedance spectroscopy, Potentiodynamic polarization, Scanning electron microscopy and weight loss. The result revealed that both Acetylcholine and Rivastigmine expired drugs were good inhibitors of Cu – Sn - Zn – Pb Alloy in Hydrochloric Acid Environment. This was confirmed from results of weight loss (99.1 % and 95.0 %), electrochemical impedance spectroscopy (EIS) (92.5 % and 91.8 %), and Potentiodynamic polarization (97.4 % and 87.1 %). Both inhibitors were able to increase the charge transfer resistance and corrosion current densities of the electrical solution and reduce the double layer capacitance of the metal – solution interface. Inhibition was as a result of adsorption of inhibitor molecules on the Cu – Sn - Zn – Pb surface. Thermodynamically, inhibitors showed greater stability on metal surface, spontaneous in the forward direction and reduction in level of disorderliness. Inhibitors demonstrated a mixed type inhibition while physical adsorption mechanism was proposed for the inhibitor – metal interaction. Langmuir adsorption isotherm was obeyed as data fitted adequately to the isotherm and regression coefficient was approximately unity. A monolayer adsorption was deduces.

Experimental, theoretical and computational study of binary systems of alkanolamines and alkylamines with cyclohexanol at different temperatures

Density, ρ, speed of sound, u, and the difference in the temperature before and after the mixing process , ΔT, were measured for binary mixtures containing of cyclohexanol (CYC) + diethanolamine (DEA) or triethanolamine (TEA) or butylamine (BUT) or hexylamine (HEX) at (303.15–318.15) K except ΔT at 303.15 K. The excess molar volume, VmE, excess partial molar volume, Vm,iE, excess thermal expansion coefficient, αE, isothermal coefficient of excess molar enthalpy,(∂HmE∂P)T,x, deviation in isentropic compressibility,Δκs, excess molar enthalpy,HmE, and excess partial molar enthalpy, Hm,iE, were also calculated. The calculated data were satisfactorily correlated by Redlich – Kister equation. Some empirical models such as (Prigogine–Flory–Paterson) PFP, Wilson, (Non-Random Two Liquid) NRTL and (universal quasi chemical) UNIQUAC. Computational methods were performed using density function theory (DFT) and molecular dynamics (MD) simulation and were used to discuss and compare intramolecular and intermolecular interactions. An acceptable agreement was found between empirical and theoretical data.

Mutual Diffusion Coefficients and Refractive Index Increments of K2SO4(aq) at 298.15 K from Rayleigh Interferometry

Isothermal mutual diffusion coefficients (interdiffusion coefficients) were measured for K2SO4(aq) at 298.15 ± 0.005 K, at numerous concentrations ranging from dilute solutions to near saturation (0.59648 mol·dm–3; 0.61349 mol·kg–1) under free diffusion boundary conditions, using high precision Rayleigh interferometry. Under the experimental conditions these diffusion coefficients are on the volume-fixed reference frame Dv. Two series of experiments were performed, the first using the traditional experimental approach with a mercury lamp source and with the interference patterns being recorded on glass photographic plates, and the second with a He–Ne laser light source and computerized data acquisition using a photodiode array. The results from both series of experiments are in excellent agreement, and generally yield diffusion coefficients precise to at least 0.002 × 10–9 m2·s–1 (0.15% to 0.19%) and in most cases to 0.001 × 10–9 m2·s–1 (0.07% to 0.1%). These experiments also yield accurate values of the refractive index differences for the solution pairs used in the diffusion experiments. The new diffusion coefficients are compared to two sets of published values of diffusion coefficients for K2SO4(aq) which are somewhat discrepant from each other. This study extends and complements our earlier work on the diffusion coefficients of the most common brine salts: NaCl(aq), KCl(aq), MgCl2(aq), CaCl2(aq), Na2SO4(aq),]MgSO4(aq), NaHCO3(aq), and KHCO3(aq) at 298.15 K.

Evaluating equilibrium and kinetics of CO2 and N2 adsorption into amine-functionalized metal-substituted MIL-101 frameworks using molecular simulation

The primary objective of the present research is to evaluate the equilibrium and kinetics of CO2 and N2 adsorption into different varieties of MIL-101 including Cr-, Al-, and Fe-based amine-functionalized MIL-101 metal organic frameworks (MOF) using grand canonical Monte-Carlo (GCMC) and molecular dynamics (MD) simulation methods. In the present study, an attempt is also made to clarify the adsorption mechanisms. To achieve this goal, the adsorption isotherms and self-diffusion coefficients of CO2 and N2 in these MIL-101 MOF adsorbents are computed at different temperatures using the universal force field (UFF). Isosteric heat of adsorption and the selectivity values of the CO2/N2 mixture are also calculated. Among the three computed atomic point charge models, including the QM-based Mulliken population analysis, electrostatic potential (ESP) derived, and semi-empirical charge equilibration (QEq) methods, the latter produces more accurate results compared to the others. The results show that molecular simulation using GCMC and MD methods with UFF and QEq can be an appropriate alternative to experiment for predicting equilibrium and kinetic data of the CO2 and N2 adsorption into different varieties of MIL-101. The radial distribution functions (RDF) indicate that the metal centers are dominant active sites compared to the amine groups in the amine-functionalized Cr-based MIL-101. However, it is not the case for the amine-functionalized Al- and Fe- based MIL-101 frameworks, for which the amine groups are more capable than metal sites to capture CO2 molecules.

Prediction of second order derivative thermodynamic properties of ionic liquids using SAFT-VR Morse equation of state

The variable range statistical associating fluid theory (SAFT-VR) equation of state (EoS) based on the Morse potential was used to describe the second order derivative thermodynamic properties of ionic liquids. The isothermal compressibility coefficient, heat capacities, thermal expansion coefficient, isentropic compressibility coefficient, thermal pressure coefficient, and speed of sound of ionic liquids were predicted up to high pressure and temperature. In this regard, the ionic liquids were considered long chain molecules with two associating sites on cation and anion. The model parameters were obtained by fitting the experimental liquid density data. The average deviation of the calculated liquid density was about 0.09%. The predicted results were compared to the ePC-SAFT EoS to evaluate the capability of the SAFT-VR Morse model. The performance of SAFT-VR Morse EoS was comparable with ePC-SAFT, especially in the heat capacity coefficient and the speed of sound. The average deviation of predicted the isothermal compressibility coefficient, thermal expansion coefficient, isochoric heat capacities, isobaric heat capacities, thermal pressure coefficient, isentropic compressibility coefficient, and speed of sound are 6.46%, 8.32%, 8.18%, 9.55%, 8.10%, 2.67%, and 2.98%, respectively. Obtained results prove that SAFT-VR Morse can be used efficiently to predict second order derivative thermodynamic properties of ionic liquid over a wide range of pressure and temperature.

Modeling the density and the second-order thermodynamic derivative properties of imidazolium-, cyano-based ionic liquids using the SAFT-γ EoS

The knowledge of the thermophysical properties is essential to develop industrial processes involving ionic liquids (ILs). In the present research, the SAFT-γ group contribution (GC) technique is performed to estimate the density and the second-order thermodynamic derivative properties of some imidazolium-, cyano-based ILs (with either [SCN], [DCA], [TCM] or [TCB] anions). The density and the second-order derivatives including isothermal and isentropic compressibility coefficients, thermal expansion and thermal pressure coefficients, isochoric and isobaric heat capacities, and speed of sound are determined for the mentioned ionic liquids within a temperature range of 262–412 K and at pressures up to 200 MPa. The SAFT-γ predictions of the density and the second-order derivatives are compared with some accessible experimental data. The results demonstrate that the SAFT-γ equation can estimate the thermophysical properties of the studied ILs with good accuracy.