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Experimental measurements and thermodynamic modeling of hydrate dissociation conditions for CO2+THF+MgCl2+water systems

期刊: FLUID PHASE EQUILIBRIA, 2023; 564 ()

In this study, experimental and thermodynamic modeling on hydrate dissociation conditions of CO2 + water systems in the absence/presence of MgCl2 + TH......

Perspectives on Adsorption. What else? A personal view

期刊: FLUID PHASE EQUILIBRIA, 2023; 564 ()

In this Perspectives paper I reviewed my work on the adsorption area starting with section 1- Looking back...and the reading of the old book of C.L. M......

Modelling phase equilibria of sulphur compounds in mixtures relevant to carbon capture and storage with new association schemes

期刊: FLUID PHASE EQUILIBRIA, 2023; 568 ()

This study models the phase equilibria of the sulphur compounds - SO2, H2S, and COS - in mixtures relevant to carbon capture and storage (CCS). The mo......

Modeling and prediction of thermodynamic phase behaviors of oxaprozin and irbesartan in biorelevant media

期刊: FLUID PHASE EQUILIBRIA, 2023; 571 ()

The in vitro solubility of poorly water-soluble drugs is one of the key parameters required for the development of the oral delivery system, but the d......

Choline chloride aqueous solution: A thermophysical study

期刊: FLUID PHASE EQUILIBRIA, 2023; 574 ()

Choline Chloride (ChCl) is a salt considered necessary in several areas since health until technology. In this work, experimental data were analyzed b......

A molecular simulation study of ethoxylated surfactant effects on bulk and water/crude-oil interfacial asphaltenes

期刊: FLUID PHASE EQUILIBRIA, 2023; 575 ()

Oil/water interfacial properties play a crucial role in the chemical industry, especially in enhanced oil recovery (EOR) and emulsion behavior. Among ......

Binodal and spinodal curves of ternary systems containing lignin using the NRTL and UNIQUAC models

期刊: FLUID PHASE EQUILIBRIA, 2023; 575 ()

This communication outlines a modelling study conducted on the liquid-liquid equilibrium (LLE) data for three ternary systems comprising lignin, water......

Predicting PC-SAFT pure-component parameters by machine learning using a molecular fingerprint as key input

期刊: FLUID PHASE EQUILIBRIA, 2023; 565 ()

In this work, a machine learning (ML)-approach was developed to predict pure-component parameters for the Perturbed-Chain Statistical Associating Flui......

Structures and freezing transitions in two-dimensional colloids with tunable repulsive interactions

期刊: FLUID PHASE EQUILIBRIA, 2023; 568 ()

We have used density functional theory of freezing and hypernetted chain(HNC) integral equation theory to investigate the effects of gradual softening......

The ?Lewis line?: A proposed new ideal curve of fluids

期刊: FLUID PHASE EQUILIBRIA, 2023; 568 ()

We propose a new ideal curve, which we call 'Lewis line', defined as the locus of states where the fugacity coefficient of a fluid is equal to unity, ......

Density, viscosity, and CO2 solubility in phosphonium-based bis(trifluoromethanesulfonyl)amides and bis(pentafluoroethanesulfonyl)amides

期刊: FLUID PHASE EQUILIBRIA, 2023; 574 ()

We investigated the density, viscosity, and CO2 solubility of four phosphonium-based ionic liquids (ILs): trie-thylpentylphosphonium bis(trifluorometh......

Adsorption-induced deformation of nanoporous carbons: Insight from classical density functional theory based on the PC-SAFT equation of state

期刊: FLUID PHASE EQUILIBRIA, 2023; 574 ()

Adsorption-induced deformation in porous materials is the structural change due to specific interactions between adsorbents and adsorbates. For many s......

Liquid structures of chloroethenes from molecular simulations and electronic structure calculations

期刊: FLUID PHASE EQUILIBRIA, 2023; 564 ()

The structures of six liquid chloroethenes viz., chloroethene, 1,1-Dichloroethene, cis-and trans-1,2-Dichloroethene, trichloro-and tetrachloroethene, ......

Transport properties of mixtures of acid gases with aqueous monoethanolamine solutions: A molecular dynamics study

期刊: FLUID PHASE EQUILIBRIA, 2023; 564 ()

We investigated the effect of temperature and monoethanolamine (MEA) concentration on the self-diffusivity of acid gases, CO2 , and H2S in aqueous MEA......

Beyond activity coefficients with pairwise interacting surface (COSMO-type) models

期刊: FLUID PHASE EQUILIBRIA, 2023; 564 ()

Pairwise interacting surface models, like COSMO-RS and COSMO-SAC, are getting popular in the prediction of activity coefficients when experimental dat......

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