{"title":"Speed-of-sound measurements in liquid n-heptane and 2,2,4-trimethylpentane (isooctane)","authors":"T. Dietl, A. El Hawary, K. Meier","doi":"10.1016/j.fluid.2025.114432","DOIUrl":"10.1016/j.fluid.2025.114432","url":null,"abstract":"<div><div>This paper reports comprehensive and accurate measurements of the speed of sound in liquid <em>n</em>-heptane and 2,2,4-trimethylpentane (isooctane). The measurements were carried out by a double-path-length pulse-echo technique and cover the temperature range between 200 K and 420 K with pressures up to 100 MPa. The expanded uncertainties (coverage factor <span><math><mrow><mi>k</mi><mo>=</mo><mn>2</mn></mrow></math></span>) amount to 2.1 mK in temperature, 0.005% in pressure, 0.02% in speed of sound in <span><math><mi>n</mi></math></span>-heptane, and 0.015% in speed of sound in isooctane, with the exception of a few state points at low pressures, where it increases up to 0.03% for <span><math><mi>n</mi></math></span>-heptane and up to 0.035% for isooctane. Our data are more accurate than previously published data for both fluids. The measurements for isooctane extend the range in which the speed of sound had been measured before from 293 K down to 200 K and from 373 K up to 420 K. We also provide accurate correlations for the speed of sound as a function of temperature and pressure in the range of our measurements. Our data can contribute to developing new, more accurate equations of state for both fluids.</div></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"596 ","pages":"Article 114432"},"PeriodicalIF":2.8,"publicationDate":"2025-03-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143747738","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Ruslan N. Nagrimanov , Aliya R. Ibragimova , Dmitry A. Kornilov , Aizat A. Samatov , Boris N. Solomonov , Dzmitry H. Zaitsau , Vladimir V. Turovsev
{"title":"Thermochemical parameters of formation and vaporisation of alkanethiols: From experiment to prediction","authors":"Ruslan N. Nagrimanov , Aliya R. Ibragimova , Dmitry A. Kornilov , Aizat A. Samatov , Boris N. Solomonov , Dzmitry H. Zaitsau , Vladimir V. Turovsev","doi":"10.1016/j.fluid.2025.114435","DOIUrl":"10.1016/j.fluid.2025.114435","url":null,"abstract":"<div><div>Alkanethiols are an important class of organic compounds and are used in materials science. In some cases, the production of materials based on alkanethiols requires knowledge of reliable values for vapour pressures and thermochemical parameters of phase transitions. Reliable enthalpies of vaporisation and enthalpies of formation in the condensed state are also required in order to obtain the enthalpy of formation in the gas phase. The experimental determination of enthalpies of formation in condensed state for sulfur-containing compounds is a challenging experimental task. The development of accurate predictive approaches is therefore a relevant task. In the present study, the available saturation vapour pressures at different temperatures and enthalpies of vaporisation of the alkanethiols were critically reviewed. In addition, the solution calorimetry method was developed and used to determine the enthalpy of vaporisation of alkanethiols. These data were also used to determine reliable experimental enthalpies of formation in the gas phase. Reliable experimental enthalpies of formation were then used to find the most accurate functional and basis set for estimation of the unknown enthalpy of formation in the gas phase using quantum chemical methods. In summary, the most consistent functional and basis set for calculating the enthalpies of formation of alkanethiols and the enthalpies of vaporisation obtained by solution calorimetry approach were used to estimate the enthalpies of formation of alkanethiols in the condensed state.</div></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"596 ","pages":"Article 114435"},"PeriodicalIF":2.8,"publicationDate":"2025-03-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143768824","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Farag M.A. Altalbawy , Laith Saheb , Ramdevsinh Jhala , Ramachandran T , Aman Shankhyan , Karthikeyan A , Dhirendra Nath Thatoi , Deepak Gupta
{"title":"Development of a new electrolyte equation of state based on Cubic Two State model","authors":"Farag M.A. Altalbawy , Laith Saheb , Ramdevsinh Jhala , Ramachandran T , Aman Shankhyan , Karthikeyan A , Dhirendra Nath Thatoi , Deepak Gupta","doi":"10.1016/j.fluid.2025.114433","DOIUrl":"10.1016/j.fluid.2025.114433","url":null,"abstract":"<div><div>In this study, a new electrolyte equation of state (EoS) based on the Cubic Two State (CTS) model has been developed to study the activity coefficient, solution density, Gibbs free energy of hydration, and Solid-Liquid equilibrium (SLE) calculations of strong electrolyte solutions. The primitive Mean Spherical Approximation (MSA) has been used to model the long-range electrostatic interaction between counter ions. The association interaction between ions and water has been considered using the association contribution in CTS EoS. As well, the Born solvation term has been incorporated into the electrolyte CTS (eCTS) to model the solvation of ions in water. Model parameters have been adjusted using the mean ionic activity coefficient (MIAC) and solution density data up to high temperatures. The average ARD values of MIAC, density, osmotic coefficient, and water activity have been obtained 3.9 %, 3.08 %, 4.6 %, and 3.8 %, respectively. The ion-specific parameters have been used for the prediction of the MIAC of the mixed electrolyte solution. As well, the proposed model has been utilized to predict the SLE calculations of binary salts, and the hydration energy of solvation at 298.15 K. The results demonstrate that the eCTS EoS can be used for the prediction of SLE calculations over a wide range of temperatures.</div></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"596 ","pages":"Article 114433"},"PeriodicalIF":2.8,"publicationDate":"2025-03-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143759449","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Sebastiano Tomassetti , Giovanni Di Nicola , Fabio Polonara , Matteo Moglie , Giulio Santori
{"title":"Liquid-liquid equilibria of biodiesel + glycerol and biodiesel + water binary systems","authors":"Sebastiano Tomassetti , Giovanni Di Nicola , Fabio Polonara , Matteo Moglie , Giulio Santori","doi":"10.1016/j.fluid.2025.114431","DOIUrl":"10.1016/j.fluid.2025.114431","url":null,"abstract":"<div><div>The liquid-liquid equilibria (LLE) of the biodiesel + glycerol and biodiesel + water binary systems are experimentally measured at atmospheric pressure and in the temperature range from 310.35 K to 338.15 K, conditions relevant to the industrial process, solving the experimental challenges related to their direct measurement. The LLE data of these binary systems are pivotal for designing the biodiesel purification processes and determine the chemical equilibrium constant of the transesterification reaction of vegetable oil into biodiesel. However, unlike to the present study, this information is typically indirectly extrapolated from models regressed on ternary systems, undermining the reliability of the results. The experimental data were compared against the calculations provided by the UNIQUAC and UNIFAC models, with the binary interactions parameters (BIPs) of the UNIQUAC model validated on the experimental data. To ensure a thermodynamically consistent representation of the phase behaviour and smooth the experimental scattering of trace components, the BIPs are regressed by means of an algorithm that considers the experimental uncertainty. The results are compared with LLE data for biodiesel + glycerol and biodiesel + water from ternary systems measured by other laboratories.</div></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"595 ","pages":"Article 114431"},"PeriodicalIF":2.8,"publicationDate":"2025-03-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143696827","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Structure and interfacial thermodynamics of model fluids with the repulsive and attractive potentials","authors":"Seanea Jang , Ghi Ryang Shin , See Jo Kim","doi":"10.1016/j.fluid.2025.114422","DOIUrl":"10.1016/j.fluid.2025.114422","url":null,"abstract":"<div><div>We have extended the density functional approach proposed by Kim et al. (2011) for the higher-order perturbative contributions to study the structural and interfacial properties of hard-core Yukawa and Jagla fluids with the repulsive and attractive potentials. The higher-order perturbative contributions have been estimated by using the weighted-density approximation and the bulk pressure of model fluids. The new functional has been utilized to compute the particle density distribution, compressibility factor, and phase coexistence curve within the nanopores. The calculated results illustrate that for the hard-core Yukawa (HCY) fluid, the present theory provides a significant improvement over other approximations proposed by Kim et al. (2011) and based on the second-order perturbative term even for the low temperatures and predicts a surface-induced liquid–vapor phase transition within the nanopore. The present theory predicts the interfacial properties of the Jagla fluid characterized by the repulsive ramp and attractive ramp potentials well, and provides better results than the two-reference model proposed by Gußmann et al. (2020). However, the accuracy between the theory and simulation results for the Jagla fluid slightly deteriorates at low bulk density due to the relatively strong repulsive interaction between particles.</div></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"595 ","pages":"Article 114422"},"PeriodicalIF":2.8,"publicationDate":"2025-03-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143682470","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Polymer solutions in supercritical fluids: Their flow behavior compared to that in normal solvents","authors":"Rüdiger Mertsch , Bernhard A. Wolf","doi":"10.1016/j.fluid.2025.114430","DOIUrl":"10.1016/j.fluid.2025.114430","url":null,"abstract":"<div><div>The dissimilar flow behavior of polymer solutions in super critical fluids, as compared with that in normal solvents, are primarily resulting from the great differences in the free volume of the pure solvents. The present analysis compares the generalized intrinsic viscosities {<em>η</em>} and the average shear overlap parameters for the two types of solvent. {<em>η</em>} depends on the polymer concentration <em>c</em>; it starts from the intrinsic viscosity [<em>η</em>] at infinite dilution and ends at the intrinsic bulkiness in the limit of the pure polymer. The overlap parameter states the average number of polymer molecules that flow together under given conditions. With regard to these parameters, super critical fluids differ from normal solvents in the following manner: [<em>η</em>] is much less, the intrinsic bulkiness much larger and {<em>η</em>} (<em>c</em>) runs through a deep minimum; in addition the cross-over concentration, separating the solvent dominated from the polymer dominated flow regime, is much higher. Another fundamental dissimilarity is the change in the enthalpy of mixing with increasing <em>c</em> from exothermic to endothermic. The above features explain, why super critical fluids have numerous advantages (like viscosities that remain very low even at high polymer concentrations) over conventional solvents and why they are used for the modification and synthesis of high-molecular substances.</div></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"596 ","pages":"Article 114430"},"PeriodicalIF":2.8,"publicationDate":"2025-03-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143725049","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Chathura J. Kankanamge , Paul Damp , Thomas M. Koller , Michael H. Rausch , Dominik Krug , Wolfgang Schröder , Tobias Klein , Andreas P. Fröba
{"title":"Thermal and mutual diffusivities in binary mixtures of alkanes with dissolved gases by dynamic light scattering (DLS)","authors":"Chathura J. Kankanamge , Paul Damp , Thomas M. Koller , Michael H. Rausch , Dominik Krug , Wolfgang Schröder , Tobias Klein , Andreas P. Fröba","doi":"10.1016/j.fluid.2025.114429","DOIUrl":"10.1016/j.fluid.2025.114429","url":null,"abstract":"<div><div>This work presents thermal diffusivities <em>a</em> and Fick diffusion coefficients <em>D</em><sub>11</sub> of binary mixtures of the alkanes <em>n</em>-pentane, <em>n</em>-decane, <em>n</em>-hexadecane, or squalane (2,6,10,15,19,23-hexamethyltetracosane) with dissolved carbon dioxide (CO<sub>2</sub>) or propane by dynamic light scattering (DLS). The investigations are performed over a temperature range from (293 to 393) K and cover a wide composition range from infinite dilution of the dissolved gas up to an amount fraction of the gas of 0.69. Using DLS, <em>D</em><sub>11</sub> and <em>a</em> are accessed with average expanded experimental uncertainties (coverage factor <em>k</em> = 2) of (6.6 and 7.6)%. The results from this work are compared to the few experimental data available in the literature and are used to investigate the influences of the thermodynamic state and of the characteristics of the solvent and solute molecules on both transport properties. For all investigated binary mixtures, the influence of the dissolved gas on <em>a</em> is found to be small since most data agree with <em>a</em> of the pure solvent within combined uncertainties. The composition-dependent trend for <em>D</em><sub>11</sub> varies strongly for the different binary mixtures, where both an increase or decrease with increasing amount fraction of the dissolved gas can be observed. For <em>D</em><sub>11</sub> at infinite dilution, two prediction models from the literature are tested. While both models are able to qualitatively predict the temperature-dependent trend of <em>D</em><sub>11</sub>, the relative deviation of the predicted <em>D</em><sub>11</sub> from the present experimental results varies strongly for the different mixtures between (9 and 95)%.</div></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"596 ","pages":"Article 114429"},"PeriodicalIF":2.8,"publicationDate":"2025-03-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143706001","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Multi-objective optimization of PC-SAFT parameters for ionic liquids from density and viscosity data using entropy scaling","authors":"Diego T. Melfi , Aaron M. Scurto","doi":"10.1016/j.fluid.2025.114427","DOIUrl":"10.1016/j.fluid.2025.114427","url":null,"abstract":"<div><div>Equations of state using the Statistical Associating Fluid Theory (SAFT EoS) have found tremendous success in the thermodynamic modeling of ionic liquids (ILs) and mixtures. Traditionally, SAFT EoS parameters are fit to pure component pressure-volume-temperature (PVT) (density) data and vapor pressure data. We have recently combined the PC-SAFT EoS with entropy scaling theory to correlate and predict the viscosity of ILs and IL mixtures. We found that the PC-SAFT EoS parameters for ionic liquids regressed to PVT data can sometimes lead to relatively large deviations in the viscosity correlations, especially at high pressure. Here, we investigate the effect of including viscosity data along with PVT data for the PC-SAFT parameter regression of two series of 1-n-alkyl-3-methyl imidazolium ionic liquids ([C<em><sub>n</sub></em>MIm][Tf<sub>2</sub>N] and [C<em><sub>n</sub></em>MIm][BF<sub>4</sub>]). From analyzing the Pareto fronts, the inclusion of viscosity data to PVT data for PC-SAFT parameters resulted in only a small loss in accuracy for the density, but with much improved viscosity correlations through entropy scaling. We found that the parameter sets obtained from density and viscosity data regression are less prone to numerical pitfalls, i.e. fictitious SAFT critical points, than the parameter sets obtained from PVT data alone. In addition, the predicted (<em>k<sub>ij</sub></em>=0) phase equilibrium (VLE) of ionic liquids and mixtures with CO<sub>2</sub>, CH<sub>4</sub>, and water were equal to, if not better than the predictions using PVT data alone. Overall, the use of pure PVT and viscosity data in the parameterization of PC-SAFT yields a more widely applicable prediction method for both thermodynamic and transport properties.</div></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"595 ","pages":"Article 114427"},"PeriodicalIF":2.8,"publicationDate":"2025-03-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143682467","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Qian Ouyang , Omer Lev-Yehudi , Jyoti Shanker Pandey , Andrea Franza , Irene Rocchi , Assaf Klar , Nicolas von Solms
{"title":"Synthesis of CO2 hydrate capsules in partially water-saturated sediment as vessels for underground mechanical energy storage: Promoting effect of tetrahydrofuran and cyclopentane","authors":"Qian Ouyang , Omer Lev-Yehudi , Jyoti Shanker Pandey , Andrea Franza , Irene Rocchi , Assaf Klar , Nicolas von Solms","doi":"10.1016/j.fluid.2025.114428","DOIUrl":"10.1016/j.fluid.2025.114428","url":null,"abstract":"<div><div>The intermittency of renewable energy sources and the increase in renewable energy shares require energy storage capability to sustain the green transition. One promising solution for underground energy storage is the use of subsurface CO<sub>2</sub> hydrate capsules, which act as impermeable vessels that store compressed fluids and discharge them upon need. However, as part of the proof-of-concept study of this technology, the feasibility of constructing such vessels, e.g. CO<sub>2</sub> hydrate capsules, has yet to be demonstrated. This work employed CO<sub>2</sub> gas injection assisted by chemical solution into partially water-saturated sand sediments to synthesize CO<sub>2</sub> hydrate capsules. The concentrations of chemical solutions (THF, CP and DIOX) were screened out in the gas/liquid/sand system in terms of kinetic promotion, using a rocking cell. Separately, experiments were carried out with a new high-pressure chamber set-up that quantified the effects of water saturation and chemical promoters on the efficiencies of CO<sub>2</sub> hydrate synthesis in confined partially water-saturated sand. Results on the gas/liquid/sand system showed that 0.025 water/CP weight ratio CP solution and 1.3mol% THF solution induced the largest pressure drops of 18.4 ± 0.2 bar and 16.7 ± 0.1 bar, respectively, indicating the most promoted CO<sub>2</sub> hydrate formation kinetics. Results with the pressure chamber showed three stages during slow CO<sub>2</sub> gas injection: (1) initial pressure “build-up stage”; subsequent (2) CO<sub>2</sub> gas “uptake stage”; and (3) CO<sub>2</sub> injection “closing stage”. CO<sub>2</sub> hydrate formation kinetics of CO<sub>2</sub> hydrate retention percentage (S<sub>CO2</sub>) and CO<sub>2</sub> hydrate density (ρ<sub>CO2</sub>) were directly proportional to the initial water saturation (6.0–76.7%). Injection of THF or CP solutions increased S<sub>CO2</sub> by 16.5% or 18.5%, and ρ<sub>CO2</sub> by 74.5% or 128.3% compared to injection of water. The best performances were obtained at a fluid pressure of 27.0 bar, with a 0.025 water/CP solution-assisting CO<sub>2</sub> gas injection, in sediment with an initial water saturation of 32.6% and porosity of 44.6%, giving rise to S<sub>CO2</sub> of 67.2% and ρ<sub>CO2</sub> of 80.6%. These findings demonstrated that the injection of THF or CP solution with CO<sub>2</sub> gas facilitated the possibility of the formation and stabilization of subsurface CO<sub>2</sub> hydrate capsules.</div></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"595 ","pages":"Article 114428"},"PeriodicalIF":2.8,"publicationDate":"2025-03-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143682468","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Ignace N°II Yapi, Oriana Haddad, Mounir Ben Amar, Jean-Philippe Passarello
{"title":"Predicting transport properties of simple fluids using an extended FMSA model and a Mode-Coupling Theory","authors":"Ignace N°II Yapi, Oriana Haddad, Mounir Ben Amar, Jean-Philippe Passarello","doi":"10.1016/j.fluid.2025.114426","DOIUrl":"10.1016/j.fluid.2025.114426","url":null,"abstract":"<div><div>A mode-coupling approach proposed by Egorov (J. Chem. Phys. 119 (2003) 4798‑4810 and J. Chem. Phys. 128 (2008) 144508) and combined with the first-order mean spherical approximation (FMSA) of Tang and Lu (J. Chem. Phys. 99 (1993) 9828‑9835) extended by an analytical SEXP approximation has been systematically tested for the prediction of transport properties (shear viscosity and self-diffusion coefficient) of simple fluids (interacting with various Mie n-6 potentials where n ranging from 9 to 24). Calculations were performed over a the full range of fluid density (<span><math><mrow><mn>0</mn><mo><</mo><msup><mrow><mi>ρ</mi></mrow><mo>*</mo></msup><mo><</mo><mn>1</mn></mrow></math></span>) and in a wide domain of temperature (<span><math><mrow><mn>1</mn><mo><</mo><msup><mrow><mi>T</mi></mrow><mo>*</mo></msup><mo><</mo><mn>4</mn></mrow></math></span>). As a conclusion of this work, this purely predictive model (no adjustable parameters) is favorably compared with the molecular dynamics data related to a large variety of simple spherical molecules and has successfully predicted the shear viscosity and self-diffusion coefficient of the real noble fluids Ne, Ar, Kr and Xe using <em>ab initio</em> pair potentials.</div></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"595 ","pages":"Article 114426"},"PeriodicalIF":2.8,"publicationDate":"2025-03-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143682471","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}