Article
Thermodynamics
Davi Gustavo Lisboa Girardi, Aurora Lorini Letsch, Evertan Antonio Rebelatto, Diego Alex Mayer, Jose Vladimir de Oliveira
Summary: The high-pressure phase behavior of a ternary system comprising carbon dioxide + globalide + chloroform was investigated. Different phase transitions were observed, including vapor-liquid bubble point, vapor-liquid dew point, liquid-liquid, and vapor-liquid-liquid. The relationship between pressure and binary interaction parameters was analyzed. The data presented in this study is important for optimizing and improving the synthesis of poly(globalide) in supercritical media.
FLUID PHASE EQUILIBRIA
(2023)
Article
Polymer Science
Kana Takebayashi, Arihiro Kanazawa, Sadahito Aoshima
Summary: The cationic ring-opening copolymerization of cyclic acetals and 1,3-dioxolan-4-ones (DOLOs) was investigated, with a focus on understanding the polymerization mechanisms. The copolymerization of 1,3-dioxepane and 5-methyl-1,3-dioxolan-4-one successfully occurred using CF3SO3H as a catalyst, resulting in high molecular weight copolymers. NMR spectrometry and electrospray ionization mass spectrometry were used to analyze the detailed structure of the copolymers, which indicated that the copolymerization proceeds through an activated monomer mechanism involving the reaction of a hydroxy group and a proton-attached DOLO. Acid-catalyzed transacetalization reactions also likely occurred during the copolymerization process.
Article
Thermodynamics
Branson W. Davis, Jordi Poblador-Ibanez, William A. Sirignano
Summary: Numerical analysis of a shear layer between cool liquid n-decane hydrocarbon and hot oxygen gas at supercritical pressures reveals a well-defined phase equilibrium can be established, with nearly constant results within the laminar flow region and thick diffusion layers supporting continuum theory and phase equilibrium around the liquid-gas interface. Net mass flux shifts across the interface as pressure is increased, with net vaporization at low pressures and net condensation at high pressures. Similar one-dimensional profiles are observed at high Reynolds numbers, indicating validity of the boundary layer approximation and similarity in both phases.
INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER
(2021)
Article
Chemistry, Multidisciplinary
Louise Ponsard, Emmanuel Nicolas, Ngoc Huan Tran, Sarah Lamaison, David Wakerley, Thibault Cantat, Marc Fontecave
Summary: A system coupling high-pressure CO2 electrolysis with thermal catalysis using high-pressure CO has been developed to convert CO2 into beta-butyrolactone, achieving a high reaction yield. This strategy enables the production of lactones from CO2 for polyester synthesis, expanding the range of chemicals derived from CO2.
Article
Mechanics
Jordi Poblador-Ibanez, Branson W. Davis, William A. Sirignano
Summary: The study investigates the evolution of a high-pressure laminar mixing layer between liquid and gas, recasting the two-phase laminar mixing-layer equations in terms of a similarity variable and using a real-fluid thermodynamic model. Experimental results validate the effectiveness of the similarity approach in non-ideal two-phase flows, and a generalized correlation for the evolution of mixing layer thickness is proposed.
INTERNATIONAL JOURNAL OF MULTIPHASE FLOW
(2021)
Review
Chemistry, Multidisciplinary
An Sofie Narmon, Christian A. M. R. van Slagmaat, Stefaan M. A. De Wildeman, Michiel Dusselier
Summary: As the concern for environmental effects of plastics grows, the industry is turning towards more sustainable polymers, such as polythioesters (PTEs). PTEs have gained attention for their enhanced properties and high sustainability potential due to the introduction of sulfur atoms and their inherent susceptibility to degradation. This review critically discusses the potential sustainability of PTEs obtained through ring-opening polymerization of thio(no)lactones, including their industrial perspective and comparison to aliphatic polyesters (PEs).
Article
Chemistry, Multidisciplinary
Pradnya N. P. Ghoderao, Chang-Woo Lee, Hun-Soo Byun
Summary: The purpose of this study is to investigate the phase behavior of binary and ternary systems, including vinyl toluene and poly(vinyl toluene) + co-solvents in supercritical CO2. The experimental data showed good agreement with the computed values at different temperatures, pressure ranges, and concentration ranges.
JOURNAL OF INDUSTRIAL AND ENGINEERING CHEMISTRY
(2023)
Article
Polymer Science
Thomas Nevolianis, Andrea Scotti, Alexander V. Petrunin, Walter Richtering, Kai Leonhard
Summary: Obtaining deuterated micro- and nanogels is crucial for studying their architecture and response to crowding. Experimental studies have shown that deuterated microgels have a higher volume phase transition temperature (VPTT) than hydrogenated microgels. However, the impact of deuteration on microgel properties is not fully understood, raising questions about their responsiveness, structure, and compressibility.
Article
Chemistry, Physical
Lijuan Yang, William Z. Xu, Dicho Zomaya, Paul A. Charpentier
Summary: This study employed supercritical carbon dioxide (scCO(2)) to impregnate MMA monomer into different types of softwood, and achieved improved wood properties through in-situ polymerization in scCO(2). The results showed that impregnating PMMA into wood greatly improved its material properties, and the supercritical CO2 process provides a novel and green technique for the manufacturing of next generation construction products.
JOURNAL OF SUPERCRITICAL FLUIDS
(2022)
Article
Engineering, Mechanical
Dong Yang, Lin Chen
Summary: This study focuses on the dynamic phase mixing during the equilibrium process, and realizes the high-precision measurement of the density field using the phase-shifting interferometer based on the pixelated-array masked method. The slow density equilibrium between four typical phase transition routes is captured and quantified with visualization images and local parameters. The interface spreading rate during the equilibrium between liquid and supercritical is controlled by mixing and diffusion, and is found to be faster than evaporation. However, equilibrium can be retarded during the phase mixing process between liquid-like and gas-like, where a significant density gradient generates a solid wall (buffer layer) effect.
FLOW MEASUREMENT AND INSTRUMENTATION
(2023)
Article
Chemistry, Multidisciplinary
Changxia Shi, Ryan W. Clarke, Michael L. McGraw, Eugene Y-X Chen
Summary: By creating an LCT/LCT hybrid monomer, orthogonal polymerization of gamma-BL and cyclohexene can be achieved, and reversible depolymerization can be conducted under mild conditions. This approach enables the production of thermally robust but recyclable polymeric materials, with the potential for flexible tuning of material properties.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Biology
Amit K. Gandhi, Zhen-Yu J. Sun, Walter M. Kim, Yu-Hwa Huang, Yasuyuki Kondo, Daniel A. Bonsor, Eric J. Sundberg, Gerhard Wagner, Vijay K. Kuchroo, Gregory A. Petsko, Richard S. Blumberg
Summary: Investigating the transitions of hCEACAM1 between monomeric and dimeric states is crucial for understanding its activity. By mutating residues within the hCEACAM1 IgV GFCC face and using various techniques, the study reveals the structural information and conformational behavior of hCEACAM1 in solution, highlighting the importance of the flexibility of the GFCC' face in governing the formation of hCEACAM1 dimers and selective heterodimers.
COMMUNICATIONS BIOLOGY
(2021)
Article
Energy & Fuels
Zongyu Yue, Hongyan Zhu, Chenchen Wang, Zhen Li, Hu Wang, Mingfa Yao, Rolf D. Reitz
Summary: Engine spray models based on phase equilibrium have weaknesses in terms of efficiency and stability, which can be addressed by using artificial neural networks (ANNs) as an alternative algorithm. Three ANNs, TPn-ANN, HPn-ANN, and AMT-ANN, were developed to predict phase equilibrium temperature, phase stability, and phase splitting in different scenarios. The ANN method significantly improves efficiency while maintaining similar accuracy compared to the conventional algorithm.
Article
Energy & Fuels
Alina Senina, Vladimir Margin, Alexandra Golikova, Nikita Tsvetov, Anna Sadaeva, Maria Toikka
Summary: The study introduces new thermodynamic parameters for optimizing internal combustion engine operation and predicting biofuel properties. Liquid-liquid and vapor-liquid equilibrium modeling are conducted based on experimental data, with binodal curves and surfaces constructed for system analysis.
Article
Chemistry, Multidisciplinary
Melany D. Rosas, Cristian M. Piqueras, Gryele K. Piva, M. Veronica Ramirez-Rigo, Lucio Cardozo Filho, Veronica Bucala
Summary: In this study, co-precipitation of α-cyclodextrin and ABZ was successfully achieved using supercritical antisolvent technique, resulting in a new solid form which significantly increased the dissolution rate of ABZ, primarily due to the formation of inclusion complex and synergistic effect between the two components.
JOURNAL OF CO2 UTILIZATION
(2021)
Article
Polymer Science
Andre E. Polloni, Evertan A. Rebelatto, Josamaique G. Veneral, Debora de Oliveira, J. Vladimir Oliveira, Pedro H. H. Araujo, Claudia Sayer
JOURNAL OF POLYMER SCIENCE PART A-POLYMER CHEMISTRY
(2017)
Article
Chemistry, Physical
Andre E. Polloni, Josamaique G. Veneral, Evertan A. Rebelatto, Debora de Oliveira, J. Vladimir Oliveira, Pedro H. H. Araujo, Claudia Sayer
JOURNAL OF SUPERCRITICAL FLUIDS
(2017)
Article
Thermodynamics
Evertan A. Rebelatto, Gean Pablo S. Aguiar, Angelo L. Piato, Joao P. Bender, Marcelo Lanza, J. Vladimir Oliveira
FLUID PHASE EQUILIBRIA
(2018)
Article
Thermodynamics
Evertan A. Rebelatto, Andre E. Polloni, Katia S. Andrade, Marcos L. Corazza, Joao P. Bender, Marcelo Lanza, J. Vladimir Oliveira
JOURNAL OF CHEMICAL THERMODYNAMICS
(2018)
Article
Thermodynamics
Evertan A. Rebelatto, Andre E. Polloni, Katia S. Andrade, Joao P. Bender, Marcos L. Corazza, Marcelo Lanza, J. Vladimir Oliveira
JOURNAL OF CHEMICAL THERMODYNAMICS
(2018)
Article
Chemistry, Physical
T. M. M. Santos, E. A. Rebelatto, B. B. Chaves, M. Lanza, J. Oliveira, E. C. M. Cabral Albuquerque, S. A. B. Vieira de Melo
JOURNAL OF SUPERCRITICAL FLUIDS
(2019)
Article
Thermodynamics
Diego Alex Mayer, Evertan Antonio Rebelatto, Papa Matar Ndiaye, Marcelo Lanza, Debora de Oliveira, Selene M. A. Guelli U. de Souza, Jose Vladimir Oliveira
JOURNAL OF CHEMICAL AND ENGINEERING DATA
(2019)
Article
Chemistry, Physical
Katia S. Andrade, Gean Pablo S. Aguiar, Evertan A. Rebelatto, Marcelo Lanza, J. Vladimir Oliveira, Sandra R. S. Ferreira
JOURNAL OF SUPERCRITICAL FLUIDS
(2020)
Article
Food Science & Technology
Gricielle A. Sutil, Katia S. Andrade, Evertan A. Rebelatto, Marcelo Lanza
Summary: Supercritical impregnation is an effective method for incorporating active compounds into polymer matrices, which can be used to develop stable and environmentally friendly materials. The incorporation of active agents using supercritical CO2 does not alter the physical, biochemical, and sensory properties of foods.
TRENDS IN FOOD SCIENCE & TECHNOLOGY
(2022)
Article
Green & Sustainable Science & Technology
Miquele L. Padula, Arthur S. Romero, Dachamir Hotza, Murilo D. M. Innocentini, Maria E. G. Pinto, Augusto S. Pedrini, Evertan Rebelatto, Luiz Fernando B. Ribeiro, Guilherme Zin, J. Vladimir Oliveira, Marco Di Luccio
Summary: This study investigated the efficiency of microfiltration with a polymeric membrane for the dehydration of fatty acid ester mixtures. The modified membrane showed improved performance with higher fluxes and enhanced dehydration compared to the unmodified control membrane.
Article
Thermodynamics
Thuany Naiara Silva Laurintino, Evertan A. Rebelatto, Jonatas L. Dias, J. Vladimir Oliveira, Ariovaldo Bolzan
Summary: This work presents experimental data on phase transitions in a quaternary system consisting of carbon dioxide, ethanol, acetic acid, and solute (methionine or ethyl cellulose) under high pressures. The study observed vapor-liquid type phase transitions in the quaternary system, with the presence of solid phase for all solute concentrations. Thermodynamic modeling successfully described the experimental phase equilibrium data.
FLUID PHASE EQUILIBRIA
(2023)
Article
Thermodynamics
Eulalia L. S. Barros, Evertan A. Rebelatto, Diego A. Mayer, J. Vladimir Oliveira
Summary: This work investigates the phase behavior of novel systems, aiming to provide insights for the enzymatic synthesis of sugar-based surfactants. Phase equilibrium data for binary and ternary systems were obtained using a synthetic visual method. The results showed vapor-liquid phase transitions in the presence or absence of a solid phase, with the presence of glucose leading to solid appearance at lower CO2 molar fractions in 2-methyltetrahydrofuran-3-one. The study also demonstrated that the presence of solid did not affect the binary vapor-liquid equilibrium behavior.
FLUID PHASE EQUILIBRIA
(2023)
Article
Thermodynamics
Anderson C. Dutra, Diego A. Mayer, Adriano Silva, Evertan A. Rebelatto, J. Vladimir Oliveira
Summary: Polymers, which are widely used in modern society, are mainly made from non-renewable petroleum-derived monomers, resulting in pollution. Therefore, it is important to find biodegradable polymers that can be produced and disposed of without generating pollutants. The use of supercritical carbon dioxide instead of organic solvents has shown to be a greener alternative for polymerization processes.
FLUID PHASE EQUILIBRIA
(2023)
Article
Thermodynamics
Marcel Silveira, Diego A. Mayer, Evertan A. Rebelatto, Pedro H. H. Araujo, J. Vladimir Oliveira
Summary: Nicotinic acid is an important compound for maintaining proper body function and health. The solubility of nicotinic acid in nine solvents was evaluated and DMSO showed the highest solubility. Thermodynamic parameters such as activity coefficient and enthalpy of fusion were determined, and various predictive models were compared. The UNIQUAC model performed best in six of the nine solvents.
JOURNAL OF CHEMICAL THERMODYNAMICS
(2023)
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)