Results 21 to 30 of about 183 (127)

Using Reaktoro for mineral and gas solubility calculations with the Extended UNIQUAC model

Applied Geochemistry
The extended UNIQUAC model is a thermodynamic model able to estimate thermodynamic properties of aqueous electrolyte solutions under a wide range of temperature, pressure, and composition conditions. Thermodynamic properties include species activity coefficients, excess molar Gibbs energy, excess molar enthalpy, excess molar heat capacity.
Allan M. M. Leal, Tim Tambach, Diego Volpatto, Xiaodong Liang, Philip Loldrup Fosbøl, Kaj Thomsen   +5 more
openaire   +3 more sources

Polymer solution vapor-liquid equilibria database

中国科学数据
Data in the field of phase equilibrium of polymer solution play an important role in describing the phase behavior of polymer-containing systems. The polymer solution vapor-liquid equilibrium database collected the
Zhao Yuehong, Wen Hao
doaj   +1 more source

Understanding Water Activity in Deep Eutectic Solvents: Experimental Screening, Thermodynamic Modeling, and QSAR Predictions

ChemistrySelect, Volume 11, Issue 21, 4 June 2026.
Water activity (aw) was measured in eight DESs (10–90 wt% water). Strong DES–water interactions persist to ∼50 wt%, after which structure collapses toward aqueous‐like behavior. Redlich–Kister, Wilson, and COSMO‐RS models showed limited performance, whereas QSAR modeling using COSMOtherm‐derived σ‐profile descriptors significantly improved aw ...
Marko Rogošić, Matija Cepanec, Anja Damjanović, Marijan Logarušić, Ana Jurinjak Tušek, Ivana Varenina, Marina Cvjetko Bubalo   +6 more
wiley   +1 more source

Assessing Water Solubility of Ester‐Based Oils and Unravelling Their Mechanisms by a Quantitative Model

High Voltage, Volume 11, Issue 3, Page 797-810, June 2026.
ABSTRACT Moisture is a sensitive issue for transformer oils, as it adversely affects the stability of insulation papers and dielectric strength of the oils. However, the lack of a quantitative model makes it challenging to evaluate the water solubility of ester‐based oils, which is an undesirable restriction for developing novel ester‐based oils ...
Linyang Dan, Xin Chen, Hao Wen, Feng Tang, Jinlu Sheng, Nan Liu   +5 more
wiley   +1 more source

Screen ammonium‐based deep eutectic solvents for CO2 capture: Extended UNIFAC‐DES, calibrated COSMO‐RS, and experiment

AIChE Journal, Volume 72, Issue 2, February 2026.
Abstract CO2 solubility in deep eutectic solvent (DES) is a critical property to indicate the competence of using DESs for carbon capture. This work presents a systematic screening framework with computational and experimental procedures to identify the promising ammonium‐based DESs for CO2 absorption.
Hao Qin, Xiang Zhang, Jiawei Ruan, Kai Sundmacher   +3 more
wiley   +1 more source

Predicting Liquid Organic Hydrogen Carrier Saturation in Dehydrogenation Cell Gas Diffusion Layers for Hydrogen Storage

ChemCatChem, Volume 17, Issue 16, August 18, 2025.
The influence of gas diffusion layer (GDL) microstructures on mass transport and methylcyclohexane saturation (MCH) in a dehydrogenation cell was investigated using pore network modeling. We reveal that GDLs with larger pore diameters (dpore) and lower tortuosity (τ) enable enhanced MCH invasion, thereby improving reactant concentration at the catalyst.
Aida Farsi, Lijun Zhu, Tess Seip, Aimy Bazylak   +3 more
wiley   +1 more source

Thermodynamic Modeling of Aqueous Amine‐Electrolyte Solvents for CO2 Absorption

Greenhouse Gases: Science and Technology, Volume 15, Issue 3, Page 381-393, June 2025.
ABSTRACT The coupling process of carbon capture and utilization technology (CCU) that is gaining a lot of interest is called integrated CO2 capture–conversion (ICCC) where it is a part of the technological advancement aligning to one of the Sustainable Development Goals (SDGs) domains, which is SDG 13 (climate action).
Jun Hui Law, Aisyah Ilyani Ismail, Graham Leverick, Elizabeth M. Bernhardt, Azlan Mohd. Kassim, Farihahusnah Hussin, Betar M. Gallant, Mohamed Kheireddine Aroua   +7 more
wiley   +1 more source

Predicting Solubility of Isotactic Poly (1-Butene) in Different Organic Solvents by Modified UNIQUAC [PDF]

Iranian Journal of Chemical Engineering, 2008
The UNIQUAC activity coefficient model is extended to predict solid-liquid equilibrium of isotactic crystalline poly (1-butene), iPBu-1, in different organic solvents.
doaj  

Additives in Biphasic Hydroformylation: An Analysis of the Influence of the Interfacial Area

Chemie Ingenieur Technik, Volume 97, Issue 5, Page 378-394, May 2025.
Optimizing homogeneous biphasic hydroformylation offers significant potential for improving chemical efficiency by use of additives or by investigating different stirrer and reactor designs. Traditionally, efforts have focused on conversion rates and selectivity, but advanced techniques such as high‐pressure borescopy now allow detailed in‐situ ...
Frederike S. Heinen, Jeroen T. Vossen, Andreas J. Vorholt   +2 more
wiley   +1 more source

Simultaneous optimization of simulated moving bed adsorption and distillation for 2,3‐butanediol recovery

AIChE Journal, Volume 71, Issue 2, February 2025.
Abstract A combined simulated moving bed (SMB) and distillation separation scheme is developed to recover 2,3‐butanediol (BDO) from a dilute fermentation broth. The scheme was integrated into a lignocellulosic biorefinery that produces hydrocarbon fuels from corn stover with BDO as an intermediate.
Marco Avendano, Qiang Fu, Jianpei Lao, Sankar Nair, Matthew J. Realff   +4 more
wiley   +1 more source