Fluid Phase Equilibria最新文献

{"title":"Classical density functional theory of confined fluids: From getting started to modern applications","authors":"Vítor de Morais Sermoud ,&nbsp;André de Freitas Gonçalves ,&nbsp;Amaro Gomes Barreto Jr. ,&nbsp;Luís Fernando Mercier Franco ,&nbsp;Frederico Wanderley Tavares ,&nbsp;Marcelo Castier","doi":"10.1016/j.fluid.2024.114177","DOIUrl":"10.1016/j.fluid.2024.114177","url":null,"abstract":"<div><p>The application of classical density functional theory (cDFT) to model confined fluids is an outstanding example of directly using fundamental scientific knowledge, such as Statistical Mechanics, to calculate both structural fluid information and macroscopic physical properties needed for process design. One of the goals of this work is to provide materials that allow the reader to become familiar with cDFT. To do that, we present the fundamentals of cDFT and provide sample computational codes that apply its concepts to simple cases. A second goal is to present some of the modern applications of cDFT and related techniques, such as the multicomponent potential theory of adsorption and the development of specialized equations of state for confined fluids, as well as to review publicly available cDFT computer libraries. Overall, there has been a remarkable number of successful applications, ranging from ideal gases confined in 1D geometries to fluids modeled by modern equations of state in 3D porous solids. At the same time, some challenges remain. For example, most implementations are based on grand-potential formulations, which are not always the most convenient for process design. Further, additional results of heat of adsorption predictions would be useful because of their importance in equipment design. Another intriguing alternative could be integrating information from quantum DFT software simulations as input for classical DFT simulations.</p></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"586 ","pages":"Article 114177"},"PeriodicalIF":2.8,"publicationDate":"2024-07-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141706128","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":"An activity coefficient model for mixed-solvent electrolyte mixtures based on Gibbs–Duhem’s equation: A case study of mixtures of water, KCl and ethanol","authors":"Simon B.B. Solberg ,&nbsp;Morten Hammer ,&nbsp;Øivind Wilhelmsen ,&nbsp;Odne S. Burheim","doi":"10.1016/j.fluid.2024.114173","DOIUrl":"10.1016/j.fluid.2024.114173","url":null,"abstract":"<div><p>Thermodynamic properties of mixtures with several fluid components and electrolytes are challenging to model. Models are needed to develop and improve a wide range of electrochemical systems such as fuel cells, lithium-ion batteries, and processes with ion-exchange membranes. In the literature, activity coefficients are extracted using fundamentally different experimental methods that rely on electrochemical cells, vapour pressure measurements, solubility measurements, <em>etc</em>. The reference states of the activity coefficients obtained from these methods are likely to differ. This makes it difficult to combine or compare activity coefficient models from different sources. In this work, we present a method using Gibbs–Duhem’s equation for the development of activity coefficient models of mixtures that are based on experimental data from different methods. We use the ternary mixture of KCl, H₂O and ethanol as example. First, empirical expressions are developed for the logarithm of the activity coefficients of KCl and ethanol. The expression for the activity coefficient of H₂O is next derived using Gibbs–Duhem’s equation. The resulting three activity coefficient models are fitted to available experimentally data from several sources, generating linear and relatively low-complexity activity coefficient models. The empirical activity coefficient models are next compared to the electrolyte cubic plus association (e-CPA) equation of state. The models give saturation pressures in ternary mixtures that have average absolute relative deviations for water/ethanol of 8.3/3.4% for the empirical model and 11.8/3.3% for e-CPA. Experimental data reduction procedures for concentration cells, formation cells, and vapour pressure measurements are discussed, and the freedom to choose the reference state and the consequences are highlighted.</p></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"586 ","pages":"Article 114173"},"PeriodicalIF":2.8,"publicationDate":"2024-07-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S0378381224001493/pdfft?md5=101c95358abd6c329b79c42bf289a15f&pid=1-s2.0-S0378381224001493-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141689230","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":"Estimation of the interaction parameters between carbon dioxide and an organic solvent by the Peng–Robinson equation of state via an artificial neural network","authors":"Hiroaki Matsukawa,&nbsp;Katsuto Otake","doi":"10.1016/j.fluid.2024.114174","DOIUrl":"https://doi.org/10.1016/j.fluid.2024.114174","url":null,"abstract":"<div><p>The equation of state (EoS) is a tool for estimating the thermodynamic and physical properties of compounds, including mixtures, across a range of temperatures and pressures. When dealing with mixtures, a mixing rule is required to calculate the mixture parameters. Mixing rules may involve interaction parameters, such as <em>k_ij</em> and <em>l_ij</em>, that correct for differences between components. However, obtaining this data requires specialized equipment and techniques and significant measurement time, resulting in limited reported EoS parameters. In this study, we introduce an artificial neural network (ANN) to predict interaction parameters in the van der Waals one-fluid mixing rule. These parameters are used to calculate the physical properties of mixtures using the Peng–Robinson (PR) EoS. The interaction parameters are used in two cases, namely the one-parameter and two-parameter mixing rules (OP and TP, respectively), in which only <em>k_ij</em> and both <em>k_ij</em> and <em>l_ij</em> are employed, respectively. The vapor–liquid equilibrium (VLE) data of CO₂/organic solvent binary systems are collected and correlated by the PR EoS to construct a database of 1286 and 1292 parameters for the OP and TP, respectively. The molecular weight, critical temperature and pressure, acentric factor of the organic solvent, and temperature are used as input parameters for the ANN. In addition, we optimize the structure of the ANN by changing the activation function, number of neurons, and number of hidden layers. The optimized ANN uses a tanh activation function. Hidden layers are used for both the OP and TP, along with 40 and 50 neurons, respectively. The results confirm that the model can determine the interaction parameters of the PR EoS, which can be used to estimate the VLE. These results are useful for incorporation into process simulators for chemical process design.</p></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"585 ","pages":"Article 114174"},"PeriodicalIF":2.8,"publicationDate":"2024-07-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141607955","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":"Viscosity in Simple Fluids: A Different Perspective Based on the Thermodynamic Dimension","authors":"Ali Ghandili","doi":"10.1016/j.fluid.2024.114178","DOIUrl":"https://doi.org/10.1016/j.fluid.2024.114178","url":null,"abstract":"<div><p>This work presents a different perspective on viscosity and a new interpretation of it by treating the fluid as a fractal lattice incorporating temporary molecular clusters (t-clusters) and using the thermodynamic dimension (D_T) idea. The D_T connects fluid viscosity to its EoS by computing the effective intermolecular potential, <em>U</em>(<em>r, T</em>), which may be found via thermodynamic relations from the fluid equation of state (EoS). Finally, a general viscosity equation is developed utilizing standard and well-established statistical thermodynamic relations. The approach is applied to nitrogen fluid as a case study because of the fluid's extensiveness data in the literature. Less than 2% is the absolute average deviation percent (AAD%) for viscosity prediction in the range of 65 K to 1000 K for pressures less than 2000 MPa. It is simple to code the viscosity equation that is obtained.</p></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"585 ","pages":"Article 114178"},"PeriodicalIF":2.8,"publicationDate":"2024-07-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141607954","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":"Phase equilibria and crystallographic structure of clathrate hydrate formed with carbon dioxide and cyclohexanone","authors":"Leo Kamiya ,&nbsp;Ryonosuke Kasai ,&nbsp;Satoshi Takeya ,&nbsp;Ryo Ohmura","doi":"10.1016/j.fluid.2024.114175","DOIUrl":"https://doi.org/10.1016/j.fluid.2024.114175","url":null,"abstract":"<div><p>This paper reports the phase equilibrium and crystallographic data of the hydrate formed in the CO₂ + cyclohexanone + water system. We measured the phase equilibrium condition and conducted the powder X-ray diffraction measurements. The formation of the structure II hydrate in the system of CO₂ + cyclohexanone + water was observed at the temperature from 270.0 K to 275.6 K, under the pressure from 0.62 MPa to 1.70 MPa.</p><p>At 270.0 K – 275.6 K and 0.62 MPa – 1.70 MPa, the structure II hydrate formed, and the phase equilibrium condition alleviated in the system of CO₂ + cyclohexanone + water, while the hydrate formed at 276.5 K - 280.7 K and 2.02 MPa – 3.33 MPa, displayed structure I and cyclohexanone acted as an inhibitor. Equilibrium conditions were measured using the isochoric method, revealing different <em>p-T</em> slopes at high and low temperatures. The high-temperature slope closely resembled that of structure I CO₂ hydrate reported previously. We continuously monitored temperature and pressure during the structural phase transition, resulting in a slope change. To directly determine the hydrate structure, PXRD measurements were conducted on two samples: one from the high-temperature side and the other from the low-temperature side. The sample from the high-temperature side exhibited structure I with a lattice constant of 11.8749 (9) <strong>Å</strong> at 153 K, while the low-temperature sample displayed structure II with a lattice constant of 17.443(1) Å at 153 K.</p></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"585 ","pages":"Article 114175"},"PeriodicalIF":2.8,"publicationDate":"2024-07-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S0378381224001511/pdfft?md5=cd3f6e0c37faa01d9777676ef3142d64&pid=1-s2.0-S0378381224001511-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141596625","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":"Thermodynamics of micellization of octyltrimethylammonium bromide in 1,2-propanediol-water mixtures at temperatures from (293.15 to 308.15) K","authors":"Carmen M. Romero ,&nbsp;Andrea P. Escamilla ,&nbsp;Ana C.F. Ribeiro ,&nbsp;Miguel A. Esteso","doi":"10.1016/j.fluid.2024.114170","DOIUrl":"10.1016/j.fluid.2024.114170","url":null,"abstract":"<div><p>The micellar properties of octyltrimethylammonium bromide (C₈TAB) in both water and aqueous solutions of 1,2-propanediol have been investigated using accurate measurements of density, sound velocity, and surface tension in the temperature range between 293.15 and 308.15 K. The critical micelle concentration, CMC, the ionization degree, <em>β</em>, the standard thermodynamic parameters of micellization: free energy, Δ_mic<em>G</em>°, enthalpy, Δ_mic<em>H</em>°, entropy, Δ_mic<em>S</em>° and the free energy of transfer, Δ_tr<em>G</em>°, of the surfactant octyltrimethylammonium bromide in both water and 1,2 propanediol aqueous solution were evaluated from the experimental results.</p><p>The CMC of the surfactant increases as the concentration of 1,2-propanediol increases, while the temperature does not exert important changes within the range considered.</p><p>The value of the micellization thermodynamic parameters suggests that adding 1,2-propanediol makes the micellization process less favorable.</p><p>The thermodynamic functions of transfer were calculated. The values of the free energy of transfer are small and positive and increase as the diol concentration increases confirming that the transfer of the surfactant from the bulk into the micelle is less favorable.</p></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"585 ","pages":"Article 114170"},"PeriodicalIF":2.8,"publicationDate":"2024-07-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141623298","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":"Thermodynamics of molecular multicomponent solutions: Evaluation of the partial molar volume at infinite dilution","authors":"Carlos A. Marozzi,&nbsp;María R. Gennero de Chialvo,&nbsp;Abel C. Chialvo","doi":"10.1016/j.fluid.2024.114169","DOIUrl":"https://doi.org/10.1016/j.fluid.2024.114169","url":null,"abstract":"<div><p>The present work deals with the evaluation of the partial molar volumes at infinite dilution (<span><math><msubsup><mover><mi>v</mi><mo>¯</mo></mover><mi>i</mi><mi>∞</mi></msubsup></math></span>) of <em>n</em>-components systems based on the dependence of the experimental density (ρ) on composition without involving binary systems. To do this, the multicomponent solution is interpreted by defining the component (<em>1</em>) as the solvent and the mixture of the remaining (n-1) components as the pseudocomponent (2<em>n</em>), characterized by the inner mole fraction <span><math><msubsup><mi>x</mi><mi>i</mi><mi>o</mi></msubsup></math></span>. After the analysis of the concept of infinite dilution, equations are derived that allow evaluating the partial molar volumes at infinite dilution of the pseudocomponent (<span><math><msubsup><mover><mi>v</mi><mo>¯</mo></mover><mrow><mn>2</mn><mi>n</mi></mrow><mi>∞</mi></msubsup></math></span>), based on both the dependence of ln <em>ρ</em> <span><math><mrow><mo>(</mo><msub><mi>x</mi><mrow><mn>2</mn><mi>n</mi></mrow></msub><mo>)</mo></mrow></math></span> and the apparent molar volume <span><math><mrow><msub><mi>ϕ</mi><msub><mi>v</mi><mrow><mn>2</mn><mi>n</mi></mrow></msub></msub><mrow><mo>(</mo><msub><mi>x</mi><mrow><mn>2</mn><mi>n</mi></mrow></msub><mo>)</mo></mrow></mrow></math></span>. Then, on the basis of experimental evidences about the linear variation of <span><math><msubsup><mover><mi>v</mi><mo>¯</mo></mover><mrow><mn>2</mn><mi>n</mi></mrow><mi>∞</mi></msubsup></math></span> on <span><math><msubsup><mi>x</mi><mi>i</mi><mi>o</mi></msubsup></math></span>, the relationship between <span><math><msubsup><mover><mi>v</mi><mo>¯</mo></mover><mi>i</mi><mi>∞</mi></msubsup></math></span> and <span><math><msubsup><mover><mi>v</mi><mo>¯</mo></mover><mrow><mn>2</mn><mi>n</mi></mrow><mi>∞</mi></msubsup></math></span> was established.</p><p>The applicability of the derived expressions was verified in 36 different cases corresponding to 11 ternary systems in the temperature range of 293.15 ≤ <em>T</em>/<em>K</em> ≤ 323.15.</p><p>Furthermore, the invariance of the partial molar volume at infinite dilution of the (<em>n</em>-1) components with the proportion in which they are mixed is verified.</p></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"585 ","pages":"Article 114169"},"PeriodicalIF":2.8,"publicationDate":"2024-07-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141596624","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":"Hydration and deliquescence behavior of calcium chloride hydrates","authors":"Shaoheng Wang,&nbsp;Amelie Stahlbuhk,&nbsp;Michael Steiger","doi":"10.1016/j.fluid.2024.114171","DOIUrl":"10.1016/j.fluid.2024.114171","url":null,"abstract":"<div><p>The phase transitions of calcium chloride between various hydrates and solid–liquid phase transitions are common in many natural and industrial processes. Recent studies have revealed some discrepancies in investigating the hydration and deliquescence of calcium chloride using different methods. In this study, water vapor sorption analysis and Raman measurements on CaCl₂·2H₂O and CaCl₂·6H₂O and their dehydration products were conducted. The results indicate two possible hydration sequences from lower hydrates to deliquescence at 298.15 K: (1) Hydration of the monohydrate to the dihydrate, followed by the formation of β-CaCl₂·4H₂O, ending with its deliquescence at 18.5 % RH; (2) Hydration of the monohydrate to the dihydrate, followed by the formation of α-CaCl₂·4H₂O and of the hexahydrate, ending with its deliquescence at 29 % RH. It was observed that the transition from pure dihydrate to β-CaCl₂·4H₂O occurs spontaneously, instead of hydration to the thermodynamically stable α-CaCl₂·4H₂O. The latter phase is only formed in the presence of crystal seeds of α-CaCl₂·4H₂O that remained after dehydration. Additionally, direct deliquescence of β-CaCl₂·4H₂O and thus absence of hydration to hexahydrate at 298.15 K is reported for the first time, which could be explained by the more similar lattice structure of CaCl₂·2H₂O (orthorhombic) and β-CaCl₂·4H₂O (monoclinic) than α-CaCl₂·4H₂O (triclinic). Apart from that, an explanation for the observed transformation sequence is proposed, considering the impact of the enhanced solubility of β-CaCl₂·4H₂O compared to the α-CaCl₂·4H₂O. The resulting water to salt ratio below six may contribute to the absence of CaCl₂·6H₂O formation. A Raman spectrum of CaCl₂·H₂O not reported previously is also provided.</p></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"585 ","pages":"Article 114171"},"PeriodicalIF":2.8,"publicationDate":"2024-07-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S037838122400147X/pdfft?md5=66e44d2e4b4a0ca219c35d7358a958d4&pid=1-s2.0-S037838122400147X-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141638403","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":"Helmholtz energy models for dipole interactions: Review and comprehensive assessment","authors":"Jens Staubach,&nbsp;Hans Hasse,&nbsp;Simon Stephan","doi":"10.1016/j.fluid.2024.114168","DOIUrl":"https://doi.org/10.1016/j.fluid.2024.114168","url":null,"abstract":"<div><p>Dipolar interactions play an important role for thermodynamic properties of many fluids and accordingly for their modeling. In molecular-based equation of state models, the effect of dipolar interactions is usually described by Helmholtz energy models. There are several Helmholtz energy models for dipolar interactions available in the literature today. In this work, eight dipole contribution models describing the dipole–dipole interactions of fluids were critically assessed by comparing their results with molecular simulation reference data of Stockmayer fluids. Therefore, the dipole contribution models were combined with an accurate Lennard-Jones (LJ) Helmholtz energy model. The following thermodynamic properties were considered in the comparison: vapor pressure, saturated densities, enthalpy of vaporization, surface tension (by using density gradient theory), critical point, second virial coefficient, and thermodynamic properties at homogeneous state points, such as the Helmholtz energy, pressure, chemical potential, internal energy, isochoric heat capacity, isobaric heat capacity, thermal expansion coefficient, isothermal compressibility, thermal pressure coefficient, speed of sound, Joule–Thomson coefficient, and Grüneisen parameter. For the evaluation of the dipole contribution models, molecular simulations for the Stockmayer fluid with the dipole moments of <span><math><mrow><msup><mrow><mi>μ</mi></mrow><mrow><mn>2</mn></mrow></msup><mo>/</mo><mn>4</mn><mi>π</mi><msub><mrow><mi>ϵ</mi></mrow><mrow><mn>0</mn></mrow></msub><mi>ɛ</mi><msup><mrow><mi>σ</mi></mrow><mrow><mn>3</mn></mrow></msup><mo>=</mo><mn>0</mn><mo>.</mo><mn>5</mn><mo>,</mo><mspace></mspace><mn>1</mn><mo>,</mo><mspace></mspace><mn>2</mn><mo>,</mo><mspace></mspace><mn>3</mn><mo>,</mo><mspace></mspace><mn>4</mn><mo>,</mo><mspace></mspace><mn>5</mn></mrow></math></span> were carried out. The results indicate, that all considered dipole models exhibit some significant weaknesses. Nevertheless, some dipole contribution models are found to provide a robust description for many properties and state ranges. Overall, the deviations of the dipole contribution models from the Stockmayer simulation data are, in most cases, an order of magnitude higher than the deviations of the LJ EOS from LJ simulation data.</p></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"585 ","pages":"Article 114168"},"PeriodicalIF":2.8,"publicationDate":"2024-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S0378381224001444/pdfft?md5=2875956d3a6b0eb0f4fd1f29f4cf9a2c&pid=1-s2.0-S0378381224001444-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141607952","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":"Effect of porosity and temperature on viscosity and diffusivity of benzene liquid containing nanobubble with molecular dynamics","authors":"Jun-Hyok Ri,&nbsp;Song-Nam Hong,&nbsp;Chol-Hyon Ri,&nbsp;Chol-Jun Yu","doi":"10.1016/j.fluid.2024.114167","DOIUrl":"https://doi.org/10.1016/j.fluid.2024.114167","url":null,"abstract":"<div><p>Introduction of nanobubble (NB) into liquid can significantly affect the transport properties such as viscosity and diffusivity, being important in the design and optimization of many liquid-related industrial processes. The present paper reports the atomistic insights into influence of porosity (volume fraction of NBs in solution) and temperature on viscosity and self-diffusion coefficient in benzene liquid containing NBs by using molecular dynamics (MD) simulation with the COMPASS force field. We make molecular modeling of NB-containing benzene liquid using the cubic box with porosities increasing from 0 to 24.6% and conduct a series of MD simulations as increasing temperature from 298 to 343 K. Our simulations reveal that as increasing the porosity the viscosity decreases according to the cubic polynomial while the self-diffusion coefficient increases rapidly. When compared with high polar NB aqueous solutions, although the changing tendencies of transport properties are similar, the changing degrees in benzene liquid are clearly higher, indicating that NB creation has a stronger influence on transport properties of non-polar benzene liquid due to the weaker intermolecular interaction. Meanwhile, as increasing temperature, the viscosity decrease while the self-coefficient increases, both according to the Arrhenius equation. Such temperature dependence is similar to aqueous solution, meaning that temperature affects the transport properties of polar and non-polar liquids alike. This work will contribute to developing NB utilization to practical applications.</p></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"585 ","pages":"Article 114167"},"PeriodicalIF":2.8,"publicationDate":"2024-06-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141543009","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}