Article
Thermodynamics
Bennett D. Marshall, Constantinos P. Bokis
Summary: A new approach is developed for the cross-association of non-self-associating oxygenates with carbonyl oxygens within polar PC-SAFT. By adjusting hydrogen bonding parameters and binary interaction parameters, accurate phase behavior between these two types of molecules can be reproduced.
FLUID PHASE EQUILIBRIA
(2021)
Article
Chemistry, Physical
Ivo Nezbeda, Martin Klajmon, Jan Hruby
Summary: The performance of eight versions of SAFT equations and CPA equation for water is examined in different thermodynamic conditions. It is found that these equations have inconsistent results for different properties of water, making it practically impossible to draw a general conclusion. The equations can reasonably reproduce pressure dependence at isothermal conditions but fail in estimating isobaric properties. The Association Dependent PC-SAFT equation shows the most successful performance due to its fitting using a broader set of experimental data.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Engineering, Chemical
Luis A. Roman-Ramirez, Fernando Garcia-Sanchez, Gary A. Leeke
Summary: The study evaluated the performance of various association schemes in modeling isothermal and isobaric vapor-liquid equilibria of mixtures of organic acids and water, finding that the choice of association scheme greatly impacts the equation of state performance. There is no single best association scheme for all systems under all conditions, but for the most part, the PC-SAFT model with the organic acid modeled as 1A and water as 4C showed the greatest accuracy.
CHEMICAL ENGINEERING COMMUNICATIONS
(2021)
Article
Chemistry, Multidisciplinary
Alireza Afsharpour, Seyyed Hamid Esmaeli-Faraj
Summary: The well-known perturbed-chain-statistical-association-fluid-theory (PC-SAFT) equation of state (EoS) was used to model the absorption of CO2 and H2S in certain protic ammonium-based ionic liquids. The model considered both the acidic gases and the ionic liquids as associative compounds and incorporated hydrogen bonding. The solubilities were calculated with and without considering complex formation reactions, and the results showed that the reactions significantly improved the absorption efficiency. In addition, a new approach combining the free-volume-theory (FVT) and various EoSs was employed to estimate the viscosity of the ionic liquids, and the results demonstrated good accuracy across all the EoS models due to the high ability of FVT to estimate viscosity using a rough estimation of density.
KOREAN JOURNAL OF CHEMICAL ENGINEERING
(2022)
Review
Thermodynamics
Georgios M. Kontogeorgis, Anders Schlaikjer, Martin Due Olsen, Bjorn Maribo-Mogensen, Kaj Thomsen, Nicolas von Solms, Xiaodong Liang
Summary: This article reviews the current state of electrolyte equations of state (e-EoS), highlighting the diversity of modeling approaches and the challenges in comparing different models. Electrolyte thermodynamics is a complex and important subject, but there are still unresolved fundamental issues. The review aims to provide insight into the current research status and areas that require further investigation.
INTERNATIONAL JOURNAL OF THERMOPHYSICS
(2022)
Article
Chemistry, Physical
Tianwen Luo, Reza Shariyati
Summary: In this study, the solubility parameters of three families of ionic liquids (ILs) were predicted using the PCSAFT equation of state (EoS). The effect of association interaction between ILs molecules on solubility parameters was investigated. Four scenarios were considered to optimize the model parameters. The results showed that the PC-SAFT EoS satisfactorily predicted the solubility parameters of ILs, making it a valuable tool for engineers in solvent selection and process design.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Engineering, Chemical
Mahmood Abdi, Mohsen Zirrahi, Hassan Hassanzadeh
Summary: This study focuses on predicting the vapor-liquid-liquid equilibrium (VLLE) of water/bitumen/solvent systems using a cubic-plus-association equation of state (CPA EoS). Through parameterization and adjustment of the equation, the researchers were able to accurately predict phase equilibrium calculations, reducing the need for time-consuming experiments. The results have implications in the design and optimization of solvent-aided and solvent-based bitumen recovery from oil sands.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2022)
Article
Chemistry, Multidisciplinary
Azam Shadloo, Kiana Peyvandi
Summary: This study introduces new correlated equations to determine parameters for less investigated amino acid systems, and discusses their application in PC-SAFT and CPA EOS models. Results show that the new equations can accurately predict the thermodynamic properties of aqueous solutions with fewer parameters, and both models agree well with literature data.
IRANIAN JOURNAL OF CHEMISTRY & CHEMICAL ENGINEERING-INTERNATIONAL ENGLISH EDITION
(2021)
Article
Thermodynamics
Ilias K. Nikolaidis, Romain Privat, Jean-Noel Jaubert, Ioannis G. Economou
Summary: This study assesses the performance of the Perturbed Chain Statistical Associating Fluid Theory (PC-SAFT) equation of state (EoS) using various mixing rules and regression parameters, based on a high-quality reference database. The model's ability to qualitatively reproduce experimental data is quantified using a performance indicator. The effects of induced-association and cross-association on the EoS are investigated, and the final optimized EoS is determined. The average mark for the optimized EoS is 9.3/20.
JOURNAL OF CHEMICAL AND ENGINEERING DATA
(2023)
Article
Thermodynamics
Zoubeyr Mimoune, Imad Anoune, Hakim Madani
Summary: In our previous paper, we proposed a new approach to evaluate PC-SAFT molecular parameters based on pure components critical properties. In this study, we verify the performance of the proposed approach by applying it to the calculation of various thermodynamic properties for different compounds. The results show that the new approach is superior to the existing one in predicting second-order thermodynamic properties and has a smaller overall absolute deviation. However, it tends to underestimate liquid densities, which affects its accuracy.
FLUID PHASE EQUILIBRIA
(2023)
Review
Engineering, Chemical
Krzysztof Bambinek, Andrzej Przyjazny, Grzegorz Boczkaj
Summary: This paper discusses the challenges of processing variable composition crude oil, especially crude oil blends obtained from different sources. It reviews the methods for determining the stability of crude oils and their blends, along with a critical assessment of their effectiveness.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2022)
Article
Engineering, Chemical
Jialin Shi, Huazhou Li
Summary: Statistical associating fluid theory (SAFT)-type equations of state (EOSs) are commonly used in modeling the phase behavior of pure compounds. However, conventional SAFT-type EOSs fail to accurately reproduce the critical pressure and critical temperature of pure compounds. To address this issue, the critical-point perturbed-chain SAFT (CPPC-SAFT) equation is developed by adjusting the parameters in SAFT-type EOSs. Additionally, a volume translation parameter is necessary for improving the accuracy of liquid density predictions. In this study, a new nonlinear temperature-dependent volume translation model is introduced into the perturbed-chain SAFT EOS (PC-SAFT EOS) to enhance the prediction of CO2 density. The newly developed volume-translated and critical-point PC-SAFT EOS (VT-CPPC-SAFT EOS) outperforms previous models in providing accurate density predictions for CO2 in different phase states.
CHEMICAL ENGINEERING SCIENCE
(2022)
Article
Thermodynamics
Batoul Bentama, Hichem Grine, Imad Anoune, Hakim Madani, Cherif Bougriou
Summary: This work presents a novel approach to predict the location of azeotropes for binary mixtures using the PC-SAFT equation of state. The method accurately estimates the azeotropes properties and predicts the vapor-liquid equilibria for non-associating binary systems. The interaction parameters of eight binary systems were estimated to improve the predictive ability of the PC-SAFT equation.
FLUID PHASE EQUILIBRIA
(2023)
Article
Green & Sustainable Science & Technology
Sajjad Ahmadi Goltapeh, Saeed Abdolahi, Rohaldin Miri, Helge Hellevang
Summary: The study utilized MD simulation to show the layering transition of water on the water-calcite interface and confirmed energy deviation. The modified PC-SAFT showed good agreement with MD observations, contributing to a better understanding of fluid behavior at the fluid-mineral interface.
SUSTAINABLE ENERGY TECHNOLOGIES AND ASSESSMENTS
(2021)
Article
Engineering, Chemical
Fabian Huxoll, Anna Kampwerth, Thomas Seidensticker, Dieter Vogt, Gabriele Sadowski
Summary: Solvents have a significant impact on the phase behavior and kinetics of chemical reactions, especially for complex reactions in solvent mixtures. This study proposes a thermodynamic approach to predict the effects of solvents on both reaction rates and phase behavior, which was successfully applied to the hydroaminomethylation of 1-decene. The predicted results were in good agreement with experimental data. This method can greatly reduce the experimental effort required.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2022)
Review
Materials Science, Coatings & Films
C. Tsioptsias, K. Leontiadis, E. Tzimpilis, I Tsivintzelis
Summary: This review discusses traditional and novel techniques for producing micro- and nano-fibers, various nanofillers, their modifications, and polypropylene (PP) functionalization routes, and their influence on PP properties. It reveals interesting conclusions, such as no nano-filler can significantly improve tensile strength like drawing can, and the lack of dramatic improvements in PP nanocomposites is mainly due to the non-polar nature of the hydrocarbon chain. Despite this limitation, properties like electric conductivity and water contact angle can be effectively altered using different nanofillers in PP matrices.
JOURNAL OF PLASTIC FILM & SHEETING
(2021)
Article
Environmental Sciences
Georgia-Christina Mitraka, Konstantinos N. Kontogiannopoulos, Ioannis Tsivintzelis, Anastasios Zouboulis, Panagiotis G. Kougias
Summary: The present study aimed to assess the efficiency of Supercritical Carbon dioxide Explosion (SCE) as a pre-treatment method for sewage sludge. The optimization of SCE led to an increase in the biodegradability of organic matter in the sludge, enhancing subsequent anaerobic digestion and methane production. Response surface methodology was used to evaluate the effects of temperature and time on methane yield, with temperature being the most significant variable. An optimum set of pre-treatment conditions was determined, resulting in a significant increase in methane yield compared to untreated sludge. The combined pre-treatment techniques also contributed to further methane production.
Article
Thermodynamics
Costas Tsioptsias, Eleni G. Nikolaidou, Xanthi Ntampou, Ioannis Tsivintzelis, Costas Panayiotou
Summary: The peculiar thermochemical phenomenon called glass chemical transition is observed in cellulose acetate butyrate (CAB), as well as in cellulose acetate (CA) and other mixed esters. The intense endotherm below 100 degrees C in cellulose esters is mainly attributed to esterification. The stability of the acetyl bond in CAB and CA is analyzed, showing that thermo-chemical transitions are not exclusive to cellulose esters, but are instead a common phenomenon encompassing physicochemical changes and material softening.
THERMOCHIMICA ACTA
(2022)
Article
Polymer Science
Costas Tsioptsias, Konstantinos Leontiadis, Stavros Messaritakis, Aikaterini Terzaki, Panagiotis Xidas, Kyriakos Mystikos, Evangelos Tzimpilis, Ioannis Tsivintzelis
Summary: Isotactic polypropylene composite drawn fibers were prepared using different fillers as reinforcement agents. It was found that the use of ultrafine talc particles yields better results, while needle-like fillers such as wollastonite and single-wall carbon nanotubes also showed improved performance.
Article
Polymer Science
Konstantinos Leontiadis, Costas Tsioptsias, Stavros Messaritakis, Aikaterini Terzaki, Panagiotis Xidas, Kyriakos Mystikos, Evangelos Tzimpilis, Ioannis Tsivintzelis
Summary: This study investigated the development of composite polypropylene drawn fibers and found that the addition of fillers and other additives can improve the thermal and mechanical properties of the fibers. It was found that it was not feasible to maximize both the tensile strength and thermal stability for composites with talc as filler, but the mechanical strength of the fibers could be improved if low drawing ratios were used. On the other hand, it was feasible to optimize and maximize both the tensile strength and thermal stability for composites with single-wall carbon nanotubes as filler.
Article
Polymer Science
Konstantinos Leontiadis, Costas Tsioptsias, Stavros Messaritakis, Aikaterini Terzaki, Panagiotis Xidas, Kyriakos Mystikos, Evangelos Tzimpilis, Ioannis Tsivintzelis
Summary: The thermal and mechanical properties of polypropylene-wollastonite composite drawn fibers were optimized using the Box-Behnken approach. The drawing ratio and filler content were found to be the most important factors for enhancing tensile strength. The addition of a compatibilizer had a multiple effect on the final properties.
Article
Thermodynamics
C. Tsioptsias, O. Karabinaki, D. Christofilos, E. Tzimpilis, I. Tsivintzelis, C. Panayiotou
Summary: Differential Scanning Calorimetry and micro-Raman Spectroscopy were used to study blends of cellulose acetate with cellulose acetate butyrate. The blends exhibited similar molecular interactions, resulting in enthalpy and Gibbs free energy of mixing values close to zero. The non-equilibrium structures of the blends were mainly due to the inherent microheterogeneity of the pure polymers. The thermal behavior of the blends was similar to that of pure polymers and chemically synthesized copolymers of similar degree of substitution.
THERMOCHIMICA ACTA
(2022)
Article
Biochemistry & Molecular Biology
Costas Tsioptsias, Ioannis Tsivintzelis
Summary: The thermodynamic properties of pharmaceuticals play a crucial role in drug design, processing, optimization, and modeling. This study resolves a longstanding confusion about the thermodynamic properties of flavonoids and similar pharmaceuticals, focusing on the thermal behavior of quercetin. The research reveals that quercetin does not undergo glass transition or have a melting point, but instead exhibits various thermochemical transitions.
Article
Biochemistry & Molecular Biology
Costas Tsioptsias, Christina Spartali, Sotirios Marras, Xanthi Ntampou, Ioannis Tsivintzelis, Costas Panayiotou
Summary: The study explored the properties of silybin extracted from the plant Silybum and found that it undergoes a thermochemical transition, with evidence provided through various methods. The results suggest that thermochemical transition is a broad effect exhibited by various forms of matter, and the increased formation of hydrogen bonding contributes to this behavior by inhibiting melting and facilitating decomposition.
Article
Biochemistry & Molecular Biology
Ioannis Tsivintzelis, Georgios Koutsou, Georgios M. Kontogeorgis
Summary: The CPA equation of state is used to model binary, ternary, and multicomponent mixtures containing CO2 with polyethylene glycols or compounds relevant to biodiesel production. The study evaluates the model's performance in correlating liquid and vapor phase compositions and provides pure predictions for ternary and multicomponent systems.
Article
Polymer Science
Costas Tsioptsias, George-Romanos P. Foukas, Savvina-Maria Papaioannou, Evangelos Tzimpilis, Ioannis Tsivintzelis
Summary: This study investigated the thermal behavior of electrospun cellulose acetate (CA) membranes loaded with quercetin or gallic acid using differential scanning calorimetry (DSC), thermogravimetric analysis (TGA), and Fourier transform infrared spectroscopy (FTIR). It was found that quercetin and gallic acid depress the thermochemical transition of CA by weakening chemical bonds, resulting in a softened material that decomposes to a higher extent.
Article
Polymer Science
Costas Tsioptsias, Dimitrios Fardis, Xanthi Ntampou, Ioannis Tsivintzelis, Costas Panayiotou
Summary: The thermal behavior of poly(vinyl alcohol) (PVA) raw powder and physically crosslinked films were investigated using various methods. It was found that the physically crosslinked PVA film has increased hydrogen bonds, improved thermal stability, and slower decomposition rate compared to the PVA raw powder. The overlapping of different effects resulted in confusing results in terms of crystallinity and heat of fusion.
Article
Polymer Science
Konstantinos Leontiadis, Dimitris S. Achilias, Ioannis Tsivintzelis
Summary: This study investigates the effects of filler modification on the thermal and mechanical properties of composite polypropylene/wollastonite drawn fibers. Surface modification of wollastonite with various organic acids and solvents was conducted, and the results show that the modification efficiency was slightly improved with a non-polar solvent. However, the mechanical strength of the composite fibers did not increase, indicating inadequate interactions between polypropylene and wollastonite particles.
Article
Engineering, Biomedical
Athanasios S. Arampatzis, Konstantinos N. Kontogiannopoulos, Konstantinos Theodoridis, Eleni Aggelidou, Angelique Rat, Anne Willems, Ioannis Tsivintzelis, Vassilios P. Papageorgiou, Aristeidis Kritis, Andreana N. Assimopoulou
Summary: Current research focuses on skin tissue engineering for managing chronic wounds, aiming to develop scaffolds that promote cell growth, offer protection, and deliver drugs. Polymeric nanofibers containing A/S derivatives were fabricated successfully, with CA fiber mats showing favorable properties for cell attachment and migration. A/S ester derivatives and dimeric A/S enhanced cell proliferation, while shikonin and alkannin exhibited toxicity. Alkannin, shikonin, and acetyl-shikonin demonstrated potent antibacterial properties compared to other compounds.
BIOMATERIALS RESEARCH
(2021)
Article
Materials Science, Biomaterials
Athanasios S. Arampatzis, Konstantina Giannakoula, Konstantinos N. Kontogiannopoulos, Konstantinos Theodoridis, Eleni Aggelidou, Angelique Rat, Elli Kampasakali, Anne Willems, Dimitrios Christofilos, Aristeidis Kritis, Vassilios P. Papageorgiou, Ioannis Tsivintzelis, Andreana N. Assimopoulou
Summary: This study successfully fabricated PHB fibers loaded with alkannin and shikonin derivatives, showing good characteristics and drug release performance. PHB fiber mats with lower concentrations of A/S mixture displayed higher porosity and water uptake ratios, and were non-toxic for fibroblast cells.
REGENERATIVE BIOMATERIALS
(2021)
Article
Thermodynamics
Haolei Yang, Xiaoqiang Bian, Lianguo Wang
Summary: A new association model, CPA-MHV1, combining the SRK equation of state with the CPA equation based on Michelsen's improved Huron-Vidal mixing rule, is developed. The model is used to investigate the vapor-liquid equilibrium of binary mixtures involving CH4, CO2, and H2O, as well as ternary mixtures containing NaCl. The results show that considering the solvation between CO2 and H2O yields the best performance, while CH4 with a pseudo-association scheme has the highest comprehensive prediction performance.
FLUID PHASE EQUILIBRIA
(2024)
Article
Thermodynamics
Vikas K. Sinha, Atanu K. Metya, Chandan K. Das
Summary: In this study, the solid-liquid coexistence curve for water was developed using coarse-grained mW and machine-learned ML-BOP water models. The ML-BOP model exhibited lower densities, a broader density-temperature hysteresis loop, and higher free energy compared to the mW model. The pressure dependence fusion curve for both models aligned with previous literature. This analysis demonstrates that the free energy method accurately captures the solid-liquid transformation and the thermodynamic melting point of water.
FLUID PHASE EQUILIBRIA
(2024)
Article
Thermodynamics
Curtis Hays Whitson
Summary: This article tells the story of an extraordinary individual who made numerous and valued contributions, portrayed through a few images and short stories.
FLUID PHASE EQUILIBRIA
(2024)
Article
Thermodynamics
Joe Hajjar, Sabine Enders
Summary: A generalized theoretical framework is introduced for multicomponent reactive nonuniform systems, combining the modified and generalized Cahn-Hilliard equation with a chemical kinetics model. The framework allows for the modelling and investigation of the combined reaction and diffusion in reactive liquid-liquid systems. It is found that for reacting mixtures with much smaller reaction rates than diffusion rates, the mixture will remain in phase equilibrium upon reaction and the interfacial chemical reaction will not affect the overall system dynamics, which are only influenced by the kinetics of the bulk phases.
FLUID PHASE EQUILIBRIA
(2024)
Article
Thermodynamics
Keycianne da Cruz Silva, Leticia Daniela de Souza, Vinicius Azevedo Gomes, Leandro Rodrigues de Lemos
Summary: Phase diagrams of four aqueous two-phase systems were determined experimentally, and conclusions were drawn regarding the effect of temperature on system enthalpy change and the influence of macromolecules on phase separation.
FLUID PHASE EQUILIBRIA
(2024)
Article
Thermodynamics
Yuanqing Wu, Shuyu Sun
Summary: The sparse-grid guided PINN training method improves the accuracy of the PINN surrogate model by rearranging collocation points and reduces the training time complexity. Experimental results demonstrate its clear advantages in terms of convergence, stability, and accuracy.
FLUID PHASE EQUILIBRIA
(2024)
Article
Thermodynamics
Peter Englezos
Summary: This article discusses the research progress and challenges in the field of canonical clathrate or gas hydrate phase equilibria, as well as the application of computational methods and models. It also explores the potential of machine learning techniques in hydrate and thermodynamic calculations.
FLUID PHASE EQUILIBRIA
(2024)
Article
Thermodynamics
Ying-Chieh Hung, Shao-Wei Su, Jia-Wei Yan, Gui-Bing Hong
Summary: In this study, VLE data for five binary systems were measured and successfully correlated using models. The predictive models were used to predict the binary VLE phase diagram and explain the mechanism of separation efficiency. The strength of electrostatic interactions and temperature-dependent separation behavior were determined through the analysis of molecular surface charge distribution.
FLUID PHASE EQUILIBRIA
(2024)
Article
Thermodynamics
Matevz Turk, Tomaz Urbic
Summary: By molecular dynamics and Monte Carlo simulations, this study determined the regions and hierarchy of anomalies in a purely repulsive core-softened system. It was found that in two dimensional systems, a size of 100 particles is sufficient for obtaining accurate details.
FLUID PHASE EQUILIBRIA
(2024)
Article
Thermodynamics
Adnan Jaradat, Rakan Al-Salman, Abdalla Obeidat
Summary: The vapor-liquid equilibrium of six primary alcohols were studied using molecular dynamics simulations and compared with experimental results. The study found that neglecting the Lennard-Jones interaction significantly reduced the critical temperature values and determining the critical temperature using surface tension gave more accurate results. The TraPPE-UA potential field showed good accuracy in predicting the critical temperature.
FLUID PHASE EQUILIBRIA
(2024)
Article
Thermodynamics
Michele Valsecchi, Amparo Galindo, George Jackson
Summary: The thermodynamic properties of aqueous mixtures of polyethylene glycol (PEG) are described using the SAFT-gamma Mie group-contribution equation of state. The model successfully predicts the miscibility gaps in a temperature range and shows good agreement with experimental results.
FLUID PHASE EQUILIBRIA
(2024)
Article
Thermodynamics
Roman Tomaschitz
Summary: Analytic closed-form expressions for the liquid and vapor saturation densities defining the coexistence curve are obtained. The coexistence curves of nitrogen, ethene, and sulfur hexafluoride are derived using high-precision data, and the critical power-law scaling of the order parameter and coexistence-curve diameter is examined. The Log-Log slopes of various quantities are used to determine the ideal power-law scaling regime and illustrate the slope evolution in the subcritical regime.
FLUID PHASE EQUILIBRIA
(2024)
Article
Thermodynamics
Nivaar Brijmohan, Kuveneshan Moodley, Caleb Narasigadu
Summary: An artificial neural network-based QSPR model was developed to estimate binary interaction parameters for the temperature-dependant form of the NRTL model. This model serves as a supplement to overcome limitations of group contribution methods in solvent screening and has been proven to be effective in improving the robustness of the screening process.
FLUID PHASE EQUILIBRIA
(2024)
Article
Thermodynamics
Marco Campestrini, Paolo Stringari, Salem Hoceini
Summary: In this paper, the solubility of benzene in different phases of methane was predicted using the GERG-2008 equation of state and the Gibbs free energy equation. The obtained results were in good agreement with experimental data and emphasized the significance of accurately representing the density of the fluid phase for predicting the solubility of solids in fluids.
FLUID PHASE EQUILIBRIA
(2024)
Article
Thermodynamics
Nefeli Novak, Georgios M. Kontogeorgis, Marcelo Castier, Ioannis G. Economou
Summary: This paper discusses theoretical considerations on electrolyte thermodynamic models for single and mixed solvent solutions. The authors find that there is no consensus among researchers on many fundamental issues in this field. They point out the need to convert electrolyte terms to the framework of the physical model and emphasize the importance of the Born term for liquid-liquid equilibrium calculations.
FLUID PHASE EQUILIBRIA
(2024)
