Fluid Phase Equilibria最新文献

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Monte Carlo optimization method based QSPR modeling of micelle–water partition coefficient 基于蒙特卡罗优化方法的胶束-水分配系数QSPR建模
IF 2.8 3区 工程技术
Fluid Phase Equilibria Pub Date : 2025-06-16 DOI: 10.1016/j.fluid.2025.114499
Jelena V. Živković, Goran M. Nikolić, Žarko Mitić, Aleksandar M. Veselinović
{"title":"Monte Carlo optimization method based QSPR modeling of micelle–water partition coefficient","authors":"Jelena V. Živković,&nbsp;Goran M. Nikolić,&nbsp;Žarko Mitić,&nbsp;Aleksandar M. Veselinović","doi":"10.1016/j.fluid.2025.114499","DOIUrl":"10.1016/j.fluid.2025.114499","url":null,"abstract":"<div><div>This study investigates the development of quantitative structure-property relationship (QSPR) models for predicting micelle-water partition coefficients based on 2D molecular representations that does not require conformational sampling or 3D geometry optimization. The Monte Carlo (MC) optimization method was employed to construct these models, utilizing a combination of SMILES notation descriptors and local molecular graph invariants. The MC method served as the model developer for both training and test sets, analyzing three independent splits of 291 organic compounds with experimentally determined micelle-water partition coefficients obtained from sodium dodecyl sulfate (SDS) solutions. The developed QSPR models were rigorously validated using a battery of statistical parameters, demonstrating excellent predictive ability and robustness. Additionally, the study identified key molecular fragments derived from the SMILES notation descriptors that influence the micelle-water partition coefficient (increase or decrease). Overall, this work underscores the efficacy of the MC optimization method in constructing QSPR models with strong predictive power for micelle-water partition coefficients. These models have the potential to streamline drug discovery by facilitating the identification of drug candidates with targeted micelle-water partitioning behavior.</div></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"598 ","pages":"Article 114499"},"PeriodicalIF":2.8,"publicationDate":"2025-06-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144298049","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}
引用次数: 0
Ternary Liquid – Liquid and Binary Liquid – Liquid, Solid – Liquid, and Vapour – Liquid equilibria of systems containing ε-Caprolactam, Water, n-Hexadecane, and o-Xylene 含ε-己内酰胺、水、正十六烷和邻二甲苯体系的三元液-液、二元液-液、固-液和汽-液平衡
IF 2.8 3区 工程技术
Fluid Phase Equilibria Pub Date : 2025-06-16 DOI: 10.1016/j.fluid.2025.114503
Zubair Riaz, Petri Uusi-Kyyny, Roshi Dahal, Juha-Pekka Pokki, Ville Alopaeus
{"title":"Ternary Liquid – Liquid and Binary Liquid – Liquid, Solid – Liquid, and Vapour – Liquid equilibria of systems containing ε-Caprolactam, Water, n-Hexadecane, and o-Xylene","authors":"Zubair Riaz,&nbsp;Petri Uusi-Kyyny,&nbsp;Roshi Dahal,&nbsp;Juha-Pekka Pokki,&nbsp;Ville Alopaeus","doi":"10.1016/j.fluid.2025.114503","DOIUrl":"10.1016/j.fluid.2025.114503","url":null,"abstract":"<div><div>This study reports equilibrium experimental data of binary and ternary systems containing ε-caprolactam. Solid – liquid equilibria (SLE), and isobaric bubble points were measured for the binary system ε-caprolactam + o-xylene. SLE and liquid – liquid equilibria (LLE) were measured for the binary system ε-caprolactam + n-hexadecane. Ternary LLE were measured for the systems ε-caprolactam + water + n-hexadecane or o-xylene at temperatures 298 – 323 K and atmospheric pressure. The isobaric bubble point and the ternary systems’ phase boundaries were predicted prior to the experiments with the universal quasi-chemical functional group activity coefficients – Dortmund modified (UNIFAC–Dortmund) model to ascertain the experimental conditions. Binary interaction parameters for the nonrandom, two-liquid (NRTL) model were regressed based on the measured systems of this work and additional data from the literature sources. Good agreement was found between the experimental data and the NTRL model. The results from this study provide insights into the phase behaviour of mixtures containing ε-caprolactam, facilitating process design in relevant industrial processes.</div></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"598 ","pages":"Article 114503"},"PeriodicalIF":2.8,"publicationDate":"2025-06-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144338867","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}
引用次数: 0
Effects of temperature and flue gas composition on miscibility behavior between flue gas and gas condensate 温度和烟气成分对烟气与凝析气混相行为的影响
IF 2.8 3区 工程技术
Fluid Phase Equilibria Pub Date : 2025-06-14 DOI: 10.1016/j.fluid.2025.114502
Changfeng Xi , Fang Zhao , Xiaokun Zhang , Bojun Wang , Changxu Wu , Huazhou Li
{"title":"Effects of temperature and flue gas composition on miscibility behavior between flue gas and gas condensate","authors":"Changfeng Xi ,&nbsp;Fang Zhao ,&nbsp;Xiaokun Zhang ,&nbsp;Bojun Wang ,&nbsp;Changxu Wu ,&nbsp;Huazhou Li","doi":"10.1016/j.fluid.2025.114502","DOIUrl":"10.1016/j.fluid.2025.114502","url":null,"abstract":"<div><div>Thermal miscible flooding has shown promise in enhancing light oil recovery from gas condensate reservoirs. In this process, the generated flue gases could become miscible with gas condensate under elevated reservoir temperatures. To study the miscibility behavior between flue gas and gas condensate, we develop a thermodynamic model based on the Peng-Robinson equation of state (PR EOS) coupled with Peneloux volume translation, for a benchmark gas condensate sample. The pseudocomponents’ properties are tuned to match the constant composition expansion (CCE) and the constant volume depletion (CVD) test data. The tuned model can well reproduce measured data (e.g., relative volume and liquid dropout) in these tests. We then apply it to calculate the phase envelopes of N<sub>2</sub>-gas condensate, CO<sub>2</sub>-gas condensate, and CO<sub>2</sub><sub><img></sub>N<sub>2</sub>-gas condensate mixtures, revealing the shifts in original phase envelopes. Next, to investigate the influences of temperature and flue gas composition on miscibility behavior, we utilize the analytical tie line method and the cell-to-cell method to calculate the MMPs and drive types of different flue gas-gas condensate mixtures. It is found that the MMP of a given injection gas first increases with temperature, reaches a peak, and then decreases. The dimensionless fraction of vaporizing mechanism of a given injection gas decreases with temperature. The highest MMPs of CO<sub>2</sub> and N<sub>2</sub> are 506 bara at 350 °C and 620 bara at 250 °C, respectively. If the flue gas contains more N<sub>2</sub>, the peak MMP and the dimensionless fraction of vaporizing mechanism increase, but the temperature corresponding to the peak MMP is reduced.</div></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"598 ","pages":"Article 114502"},"PeriodicalIF":2.8,"publicationDate":"2025-06-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144314094","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}
引用次数: 0
An equation-based batch distillation simulation to evaluate the effect of multiplicities in thermodynamic activity coefficients 基于方程的间歇精馏模拟,以评估热力学活度系数多重性的影响
IF 2.8 3区 工程技术
Fluid Phase Equilibria Pub Date : 2025-06-14 DOI: 10.1016/j.fluid.2025.114465
Jennifer Werner , Jochen Schmid , Lorenz T. Biegler , Michael Bortz
{"title":"An equation-based batch distillation simulation to evaluate the effect of multiplicities in thermodynamic activity coefficients","authors":"Jennifer Werner ,&nbsp;Jochen Schmid ,&nbsp;Lorenz T. Biegler ,&nbsp;Michael Bortz","doi":"10.1016/j.fluid.2025.114465","DOIUrl":"10.1016/j.fluid.2025.114465","url":null,"abstract":"<div><div>In this paper, we investigate the influence of multiplicities in activity coefficients on batch distillation processes. In order to do so, we develop a rigorous simulation of batch distillation processes based on the MESH equations. In particular, we propose a novel index reduction method to transform the original index-2 system into a well-posed differential-algebraic system of index 1. With the help of this simulation, we then explore whether the alternative NRTL parameters, which yield indistinguishable activity coefficients and VLE diagrams when compared to the reference data, can produce distinguishable profiles in dynamic simulations. As it turns out, this can happen in general and we explain the reasons behind the dynamic distinguishability.</div></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"598 ","pages":"Article 114465"},"PeriodicalIF":2.8,"publicationDate":"2025-06-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144489338","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}
引用次数: 0
Prediction of pharmaceutical solubility in mixed-solvents with a local composition-quantum energy parameter model 用局部成分-量子能量参数模型预测药物在混合溶剂中的溶解度
IF 2.8 3区 工程技术
Fluid Phase Equilibria Pub Date : 2025-06-13 DOI: 10.1016/j.fluid.2025.114500
Jia Lin Lee , Gun Hean Chong , Masaki Ota , Haixin Guo , Richard Lee Smith
{"title":"Prediction of pharmaceutical solubility in mixed-solvents with a local composition-quantum energy parameter model","authors":"Jia Lin Lee ,&nbsp;Gun Hean Chong ,&nbsp;Masaki Ota ,&nbsp;Haixin Guo ,&nbsp;Richard Lee Smith","doi":"10.1016/j.fluid.2025.114500","DOIUrl":"10.1016/j.fluid.2025.114500","url":null,"abstract":"<div><div>Theoretical approaches for estimating pharmaceutical solubility in solvents can reduce experimental effort for optimizing design of separation and purification steps. In this work, an approach is developed for solvent selection of pharmaceuticals that is based on geometric energy difference (GED), determined from interaction energies via density functional theory and time dependent density functional theory calculations. Interaction energies were optimized through surface charge density predictions at the aug-cc-pvdz/blyp level of theory, with computational efficiency enhanced via machine learning. Comparison between GED and Hansen solubility parameter (HSP) approaches for solvent selection revealed that the GED approach was more selective than the HSP relative energy difference solubility sphere approach. An activity coefficient model was developed to predict pharmaceutical solubility in mixed-solvents based on local composition theory and optimization of quantum energy parameters (LC-QEP model). For 41 pharmaceutical-mixed-solvent systems, the LC-QEP model predicted API solubility to within an average relative deviation logarithm (ARDln) of 0.669, compared with an ARDln of 1.755 for the RST model based on HSP. The LC-QEP model was compared with other molecular-based models for prediction of API solubility. For naproxen- and paracetamol- mixed-solvent systems, average ARDln values for the LC-QEP model (0.117) were lower than those of the PC-SAFT equation of state model (0.369). For the vanillin-water-ethanol system, average ARDln values were lower for the LC-QEP model (0.137) than the COSMO-RS model (ARDln=0.294). For the aspirin-methylcyclohexane-ethanol system, average ARDln values of the PC-SAFT equation of state based on COSMO (0.102) were lower than those of the LC-QEP model (0.153) which may be attributed to weak interactions being over-estimated by the LC-QEP model. The GED approach can be used to reliably select solvents for pharmaceuticals and the LC-QEP model is able to predict API solubilities in mixed-solvent systems with lower deviations than several predictive models.</div></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"598 ","pages":"Article 114500"},"PeriodicalIF":2.8,"publicationDate":"2025-06-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144314008","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}
引用次数: 0
Experimental investigation of liquid density for n-pentane + n-decane mixtures at temperatures from 283 K to 363 K and pressures up to 100 MPa 温度从283 K到363 K,压力高达100 MPa,正戊烷+正癸烷混合物液体密度的实验研究
IF 2.8 3区 工程技术
Fluid Phase Equilibria Pub Date : 2025-06-13 DOI: 10.1016/j.fluid.2025.114501
Tao Jia , Jinpeng Yang , Jia Yu
{"title":"Experimental investigation of liquid density for n-pentane + n-decane mixtures at temperatures from 283 K to 363 K and pressures up to 100 MPa","authors":"Tao Jia ,&nbsp;Jinpeng Yang ,&nbsp;Jia Yu","doi":"10.1016/j.fluid.2025.114501","DOIUrl":"10.1016/j.fluid.2025.114501","url":null,"abstract":"<div><div>Knowledge of the accurate <em>pρTx</em> behavior of hydrocarbon mixtures at different temperatures and pressures is indispensable for simulating reservoir behavior, optimizing recovery processes, and predicting the thermodynamic properties. The compressed liquid densities of <em>n</em>-pentane(1) + <em>n</em>-decane(2) binary mixtures with mole fraction <em>x</em><sub>1</sub> = 0.1024, 0.2978, 0.5145, 0.7036, and 0.9113 were measured using a vibrating tube densimeter at temperatures from 283 K to 363 K, and pressures up to 100 MPa. The relative uncertainty for density measurement of <em>n</em>-pentane + <em>n</em>-decane binary mixtures of 0.99 mol fraction purity is 0.1 %. The densities of binary mixtures were correlated with the modified Tait equation, and the absolute average deviations of the experimental and calculated values were 0.005 %, 0.005 %, 0.006 %, 0.008 %, and 0.009 %, respectively. In addition, the isothermal compressibility, the isobaric thermal expansivity, and excess molar volume were calculated from experimental densities.</div></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"598 ","pages":"Article 114501"},"PeriodicalIF":2.8,"publicationDate":"2025-06-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144314088","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}
引用次数: 0
Experimental and theoretical quantification of phase behaviour for solvents/water/heavy oil systems with the PC-SAFT equation of state 用PC-SAFT状态方程对溶剂/水/重油体系相行为进行实验和理论量化
IF 2.8 3区 工程技术
Fluid Phase Equilibria Pub Date : 2025-06-12 DOI: 10.1016/j.fluid.2025.114498
Yunlong Li , Yang Lu , Desheng Huang , Xiaomeng Dong , Daoyong Yang
{"title":"Experimental and theoretical quantification of phase behaviour for solvents/water/heavy oil systems with the PC-SAFT equation of state","authors":"Yunlong Li ,&nbsp;Yang Lu ,&nbsp;Desheng Huang ,&nbsp;Xiaomeng Dong ,&nbsp;Daoyong Yang","doi":"10.1016/j.fluid.2025.114498","DOIUrl":"10.1016/j.fluid.2025.114498","url":null,"abstract":"<div><div>In this work, a new framework has been proposed to quantify phase behaviour of solvents-water-heavy oil systems based on the perturbed-chain statistical associating fluid theory equation of state (PC-SAFT EOS) and then compared it with the cubic EOSs (e.g., PR EOS). Experimentally, constant composition expansion (CCE) tests were meticulously conducted to measure saturation pressure (<span><math><msub><mi>P</mi><mrow><mi>s</mi><mi>a</mi><mi>t</mi></mrow></msub></math></span>), phase volume, and phase compositions for CO<sub>2</sub>/heavy oil, N<sub>2</sub>/heavy oil, and dimethyl ether (DME)/heavy oil systems with and without water at pressures up to 20 MPa and temperatures up to 433.2 K. Theoretically, a PC-SAFT EOS framework incorporated temperature-independent binary interaction parameters (BIPs) is employed to reproduce the measured <span><math><msub><mi>P</mi><mrow><mi>s</mi><mi>a</mi><mi>t</mi></mrow></msub></math></span> and other physical properties of the aforementioned systems. Addition of water into each of the aforementioned systems is found to increase its <span><math><msub><mi>P</mi><mrow><mi>s</mi><mi>a</mi><mi>t</mi></mrow></msub></math></span> compared to the systems without water. By characterizing heavy oil as four pseudocomponents, density of the aforementioned systems can be accurately predicted with the root-mean-squared relative error (RMSRE) of 1.84%. Then, the BIPs for each binary pair of the aforementioned systems are obtained by minimizing the deviation between the experimentally measured <span><math><msub><mi>P</mi><mrow><mi>s</mi><mi>a</mi><mi>t</mi></mrow></msub></math></span> and the corresponding calculated values. Compared with the modified PR EOS, the proposed framework shows its superior performance with an RMSRE of 2.93% for the predicted <span><math><msub><mi>P</mi><mrow><mi>s</mi><mi>a</mi><mi>t</mi></mrow></msub></math></span> of the aforementioned systems.</div></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"598 ","pages":"Article 114498"},"PeriodicalIF":2.8,"publicationDate":"2025-06-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144513723","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}
引用次数: 0
High-pressure phase behaviour of carbon dioxide + methylcyclopentane binary system 二氧化碳+甲基环戊烷二元体系的高压相行为
IF 2.8 3区 工程技术
Fluid Phase Equilibria Pub Date : 2025-06-07 DOI: 10.1016/j.fluid.2025.114497
Sergiu Sima , Catinca Secuianu , Juan Heringer , Dan Vladimir Nichita
{"title":"High-pressure phase behaviour of carbon dioxide + methylcyclopentane binary system","authors":"Sergiu Sima ,&nbsp;Catinca Secuianu ,&nbsp;Juan Heringer ,&nbsp;Dan Vladimir Nichita","doi":"10.1016/j.fluid.2025.114497","DOIUrl":"10.1016/j.fluid.2025.114497","url":null,"abstract":"<div><div>The vapour – liquid critical curve of the carbon dioxide (CO<sub>2</sub>) + methylcyclopentane (MCP) binary system is reported. Isothermal vapour–liquid equilibrium (VLE) data as well as the density of the liquid phase were also measured at five temperatures (323.15–383.15 K) and pressures up to 130 bar using the “<em>AnTVisVarCap</em>” method, as systematised by Dohrn and co-workers. The newly determined isothermal data are compared with the limited literature data available, which are critically reviewed and analysed. It is important to note that, in the three existing studies reporting carbon dioxide solubilities in methylcyclopentane, the reported purities of the components are either unspecified or differ significantly, potentially contributing to discrepancies in the data. Both the new and literature datasets were correlated using the General Equation of State (GEOS), Peng–Robinson (PR), Predictive Peng–Robinson ‘78 (PPR78), and Soave–Redlich–Kwong (SRK) equations of state, employing various modelling strategies. The effect of the critical properties and acentric factors of the pure components on the phase behaviour of the binary system was also examined and found to be negligible. Additionally, comparisons were made with analogous CO<sub>2</sub> binary systems incorporating <em>n</em>-hexane (<em>n</em>H) and cyclohexane (CH) as the second component, representing the corresponding <em>n</em>-alkane and structural isomer of methylcyclopentane, respectively.</div></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"598 ","pages":"Article 114497"},"PeriodicalIF":2.8,"publicationDate":"2025-06-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144253770","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}
引用次数: 0
Artificial neural network-based estimation of interaction parameters between carbon dioxide and organic solvents using the Peng–Robinson equation of state with the van der Waals one-fluid mixing rule and quantum chemical data; Part 2, two-parameter mixing rule 基于van der Waals单流体混合规则的Peng-Robinson状态方程和量子化学数据的二氧化碳与有机溶剂相互作用参数的人工神经网络估计第二部分,双参数混合规则
IF 2.8 3区 工程技术
Fluid Phase Equilibria Pub Date : 2025-06-06 DOI: 10.1016/j.fluid.2025.114496
Hiroaki Matsukawa, Katsuto Otake
{"title":"Artificial neural network-based estimation of interaction parameters between carbon dioxide and organic solvents using the Peng–Robinson equation of state with the van der Waals one-fluid mixing rule and quantum chemical data; Part 2, two-parameter mixing rule","authors":"Hiroaki Matsukawa,&nbsp;Katsuto Otake","doi":"10.1016/j.fluid.2025.114496","DOIUrl":"10.1016/j.fluid.2025.114496","url":null,"abstract":"<div><div>The Peng–Robinson (PR)–van der Waals (vdW) model is a combination of the PR equation of state and the vdW mixing rule. In a previous study, we constructed a model that uses an artificial neural network (ANN) to predict the interaction parameters <em>k<sub>ij</sub></em> in the vdW mixing rule, which is necessary for the wide application of this model. The vdW mixing rule includes a two-parameter mixing rule that combines <em>l<sub>ij</sub></em> with <em>k<sub>ij</sub></em>, and by using this rule, the range of application of the PR-vdW model can be expanded. In this study, an ANN model was constructed to predict <em>k<sub>ij</sub></em> and <em>l<sub>ij</sub></em> between CO<sub>2</sub> and organic solvents. The inputs used were the pure-component parameters and molecular information of the organic solvents, and the molecular information was obtained using the general-purpose quantum chemical calculation software Gaussian. In addition, the ANN was optimized by varying the transfer function, number of neurons, and number of hidden layers. The optimized ANN employed a tanh function as the transfer function for the hidden layers, with two hidden layers containing 40 and 20 neurons. This model could predict <em>k<sub>ij</sub></em> effectively, but problems with predicting <em>l<sub>ij</sub></em> remained. The results of the SHapley Addtive exPlanations analysis of the optimized ANN revealed that <em>k<sub>ij</sub></em> was related to the interactions between different molecules and that <em>l<sub>ij</sub></em> was related to the volume of the mixture. Thus, improving the accuracy of <em>l<sub>ij</sub></em> prediction requires the addition of related parameters.</div></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"598 ","pages":"Article 114496"},"PeriodicalIF":2.8,"publicationDate":"2025-06-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144314093","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}
引用次数: 0
Solid-liquid equilibrium of binary mixtures of triacylglycerols and fatty acids/alcohols 三酰基甘油和脂肪酸/醇二元混合物的固液平衡
IF 2.8 3区 工程技术
Fluid Phase Equilibria Pub Date : 2025-05-30 DOI: 10.1016/j.fluid.2025.114481
Sérgio M. Vilas-Boas , Eduardo S. Esperança , Fernanda P. Pelaquim , Natálya I. Bento , Guilherme J. Maximo , Eduardo A.C. Batista , Mariana C. da Costa
{"title":"Solid-liquid equilibrium of binary mixtures of triacylglycerols and fatty acids/alcohols","authors":"Sérgio M. Vilas-Boas ,&nbsp;Eduardo S. Esperança ,&nbsp;Fernanda P. Pelaquim ,&nbsp;Natálya I. Bento ,&nbsp;Guilherme J. Maximo ,&nbsp;Eduardo A.C. Batista ,&nbsp;Mariana C. da Costa","doi":"10.1016/j.fluid.2025.114481","DOIUrl":"10.1016/j.fluid.2025.114481","url":null,"abstract":"<div><div>Vegetable oils and fats are complex mixtures primarily composed of large quantities of triacylglycerols (TAGs) and small quantities of other chemicals, such as diacylglycerols, monoacylglycerols, fatty acids, and fatty alcohols. The individual components of these lipidic systems find several applications in lipid-based matrices, particularly in the food, cosmetic, and pharmaceutical industries. Understanding the solid-liquid equilibrium (SLE) data of (TAG)–fatty compound mixtures is essential for designing separation and purification processes to obtain the pure components from the natural complex mixtures.</div><div>In the present work, the solid-liquid phase diagrams of trilaurin and four fatty compounds (1-decanol, 1-dodecanol, capric acid, and lauric acid), as well as trilinolein and four other fatty compounds (1-hexanedecanol, 1-octadecanol, palmitic acid, and stearic acid), were determined using differential scanning calorimetry (DSC). Additionally, polarized optical microscopy was applied to complement the calorimetric studies. The trilaurin-based systems exhibit eutectic-type behavior, with eutectic points at <span><math><msub><mi>x</mi><mrow><mtext>TLA</mtext><mspace></mspace></mrow></msub></math></span>∼ 0.1 (trilaurin + capric acid) and <span><math><msub><mi>x</mi><mrow><mtext>TLA</mtext><mspace></mspace></mrow></msub></math></span>∼ 0.3 (trilaurin + lauric acid), whereas trilaurin + fatty alcohol mixtures showed eutectic transitions close to the composition of pure alcohol. In the case of the trilinolein mixtures, no eutectic transitions were detected, only the melting of the solid phase. To model the <em>liquidus</em> lines, Margules 2-suffix, Margules 3-suffix, and the UNIFAC models were applied and compared against the ideal approach. Among these, the Margules 3-suffix model provided the best fit (RMSD = 0.5 K), followed by the Margules 2-suffix (RMSD = 0.9 K), demonstrating their suitability for describing the SLE behavior of these systems.</div></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"598 ","pages":"Article 114481"},"PeriodicalIF":2.8,"publicationDate":"2025-05-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144222491","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}
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