Fluid Phase Equilibria
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#1Reza Haghbakhsh (Shiraz University)H-Index: 15
#2Ana Rita C. Duarte (NOVA: Universidade Nova de Lisboa)H-Index: 41
Last. Sona Raeissi (Shiraz University)H-Index: 28
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Abstract null null In this study, the aqueous mixture viscosities of two phenolic DESs, consisting of (1 ChCl: 3 phenol) and (1 ChCl: 4 phenol), were measured at atmospheric pressure over the temperature range of 293.15 - 333.15 K. According to the measured data, the values of viscosity deviations for the investigated aqueous systems were calculated to indicate deviating viscosity behavior with respect to ideality. Both aqueous systems showed negative viscosity deviations over the entire composi...
#1Luis E. Castro-Anaya (National University of Colombia)
#2Gustavo A. Orozco (National University of Colombia)
Abstract null null Diffusion coefficients of amines are crucial during the modeling and the designing stages of industrial processes such as CO null null null null null 2 null null null null capture and gas sweetening. Nevertheless, experimental data are really scarce, and only few simulation studies have been reported. In this work, molecular dynamics simulations leading to estimate the self-diffusion coefficients for several amines have been performed at temperatures and pressures characterist...
#1Antonio Baldanza (University of Naples Federico II)H-Index: 1
#2Valerio Loianno (University of Naples Federico II)H-Index: 5
Last. Giuseppe Scherillo (University of Naples Federico II)H-Index: 14
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Abstract null null Compressible lattice-fluid Equation of State (EoS) models have been widely used to interpret phase equilibria and related properties of pure fluids and their mixtures, including polymer solutions. One of the first models of this family has been proposed by Sanchez and Lacombe (SL), providing useful expressions for EoS and chemical potentials for both pure components and mixtures. The assessment of the thermodynamic consistency of the expressions provided by these models for th...
Abstract null null Molecular dynamics simulations, employing the transferable potentials for phase equilibria-united atom force field, have been performed to explore the structural features of liquid acetone. Topological and dynamical network analyses have been performed on the intermolecular interaction (IMI) networks, which are constructed based on a set of pair energy cutoffs. Topological analysis revealed that the acetone pairs interacting stronger than null null null null − null 10 null nul...
#1Ryuji Takahashi (Kyushu University)
#2Hiroki Nagashima (University of the Ryukyus)H-Index: 3
Last. Shin-ichi Tsuda (Kyushu University)H-Index: 6
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Abstract null null In this paper, a quantum effect of hydrogen molecules (uncertainties of each atomic nuclear position and momentum) on the bubble nucleation rate was investigated. The homogeneous bubble nucleation analyses were performed using a density functional theory (DFT) reflecting equations of state (EOSs) constructed to reproduce the thermophysical properties of hydrogen obtained from a classical molecular dynamics (MD) method and a quantum MD method. The results showed that the quantu...
#1Marco Campestrini (ENSMP: Mines ParisTech)H-Index: 6
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ABSTRACT null null New fluid-fluid and solid-fluid(-fluid) equilibrium measurements at 4 MPa for the N2 + CH4 + CO2 system have been carried out using a static-analytic method in order to investigate the effect of nitrogen on the phase equilibrium behavior of the methane + carbon dioxide mixture at temperatures between 170 K and 210 K. With respect to equilibria involving solid carbon dioxide, the addition of nitrogen to the mixture reduces the solubility of carbon dioxide in the fluid phase, wi...
#1Andrey A. Sokolov (Kazan: Kazan Federal University)H-Index: 1
#2Dmitrii Bolmatenkov (Kazan: Kazan Federal University)H-Index: 3
Last. Boris N. Solomonov (Kazan: Kazan Federal University)H-Index: 27
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Abstract null null An approach for prediction of the temperature dependence of the vaporization enthalpies of monofunctional aliphatic compounds was developed and validated, based on 782 vaporization enthalpies of 303 monofunctional aliphatic compounds at the temperature range from 220 to 600 K. RMS (root-mean-square deviation between the predicted and experimental data) was 1.6 kJ•mol−1 and AD (average deviation) was 0.0 kJ•mol−1. Within the proposed approach, the recommended vaporization entha...
#1Lindokuhle Manyoni (Durban University of Technology)
#2Bakusele Kabane (Durban University of Technology)H-Index: 6
Last. Gan G. Redhi (Durban University of Technology)H-Index: 16
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Abstract null null Deep eutectic solvents, as a new type of nature-welcoming solvents, have shown a great interest in different areas of science and in solvent extraction for industrial separation processes. In this present study, the infinite dilution activity coefficients null null null null γ null null 13 null null ∞ null null null , have been measured for 31 volatile organic solvents (alkanes, alkenes, alkynes, aromatics, cycloalkanes, cycloalkenes, alcohols, ketones, and thiophene) in the d...
Suitability of a imidazolium ionic liquids (ILs) as solvents in dearomatization and desulfurization in the ternary systems and in a model multicomponent systems has been analyzed. With this aim, ternary liquid-liquid phase equilibrium data (LLE) have been obtained for ternary mixtures of {IL + benzene, or toluene, or thiophene, or 2-butanethiol + hexane}, or {IL + benzene + 2-methylpentane} at T = 298.15 K and ambient pressure, as well as for multicomponent systems –model petrochemical stream {I...
#1Samaneh Barani Pour (Azarbaijan Shahid Madani University)
#2Jaber Jahanbin Sardroodi (Azarbaijan Shahid Madani University)H-Index: 17
Last. Alireza Rastkar Ebrahimzadeh (Azarbaijan Shahid Madani University)H-Index: 7
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ABSTRACT null null The current work focuses on the design of hydrophobic eutectic solvents (HDESs) based on Thymol and fatty acids and the investigation of their dynamical and structural properties. Binary mixtures of Thymol and fatty acids such as Caprylic acid (C8), Decanoic acid (C10), Lauric acid (C12), and Myristic acid (C14) were prepared at different ratios. Molecular dynamics simulations were carried out to evaluate the change in the percentage composition of the designed DESs on the bul...
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