Article
Engineering, Chemical
Sonja A. M. Smith, Jamie T. Cripwell, Cara E. Schwarz
Summary: SAFT-VR Mie + RG is an equation of state model that offers a holistic description of fluid behavior, improved by renormalization corrections to accurately describe pure component properties in the critical region. The model is extended to mixtures using the isomorphism approach.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2022)
Article
Chemistry, Physical
Cara E. Schwarz, Sonja A. M. Smith
Summary: This study presents high-pressure phase transition data for various CO2 + saturated fatty acid methyl ester systems using a visual static synthetic method. The newly measured data complements previously published data and covers a wide range of methyl esters. The results show that the systems studied do not exhibit three-phase behavior or temperature inversions, and the phase transition pressure increases with temperature and molecular mass of the methyl ester. The SAFT-VR Mie equation of state correlates well with the data, but with decreasing performance at higher methyl ester molecular masses and lower temperatures.
JOURNAL OF SUPERCRITICAL FLUIDS
(2023)
Article
Engineering, Chemical
Nefeli Novak, Georgios M. Kontogeorgis, Marcelo Castier, Ioannis G. Economou
Summary: The study investigates the predictive capability of the SAFT-VR Mie equation of state for water-hydrocarbon phase equilibria. The model accurately captures the phase equilibrium topology for different types of hydrocarbons mixed with water, although it struggles to predict pressure changes for longer chain alkanes. Quantitative predictions for water solubility in light hydrocarbons are possible, but the model performs poorly when predicting mutual solubility above the minimum solubility.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2021)
Article
Chemistry, Physical
Ilya Polishuk, Asaf Chiko, Esteban Cea-Klapp, Jose Matias Garrido
Summary: This study examines the capabilities of CP-PC-SAFT and SAFT-VR-Mie models to predict phase equilibria in different ionic liquid systems. The results show that both models exhibit robust predictive capacities, although their performance varies in different systems.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Thermodynamics
R. Villablanca-Ahues, R. Nagl, T. Zeiner, P. Jaeger
Summary: This study investigates and predicts the interfacial tension at elevated pressure for binary systems, which are crucial for the ongoing energy transition. A comprehensive review is conducted on saturated mixture densities and interfacial tension in binary, ternary, and quaternary systems containing nonpolar and polar compounds at elevated pressures. New experimental and theoretical data on binary systems are presented to fill the research gap, especially for quaternary model systems containing H2O, a hydrocarbon, a gas, and a surface-active compound. The experimental results are in good agreement with simulations and previously available data, showing an absolute average deviation ranging from 0.44 mN/m to 2.58 mN/m.
FLUID PHASE EQUILIBRIA
(2023)
Article
Thermodynamics
Ahmed AlYazidi, Luis F. M. Franco, Ioannis G. Economou, Marcelo Castier
Summary: The SAFT-VR Mie equation of state, Dubinin-Radushkevich-Astakhov (DRA) potential, and Steele potential were utilized to model the thermodynamic behavior of fluids confined in porous media. The results showed a strong agreement with experimental data for various adsorption systems.
FLUID PHASE EQUILIBRIA
(2021)
Article
Mathematics, Applied
Suxia Xia
Summary: Using Hankel transform, Bessel function and the dispersive estimate, we establish that scattering does not occur for defocusing nonlinear Schrodinger equations with inverse square potential in three dimensions under certain conditions.
JOURNAL OF MATHEMATICAL ANALYSIS AND APPLICATIONS
(2021)
Article
Chemistry, Physical
Seyed Ali Sajadian, Nedasadat Saadati Ardestani, Abolghasem Jouyban
Summary: The solubility behavior of montelukast, a potential treatment for COVID-19, in supercritical carbon dioxide was studied under different temperature and pressure conditions. Empirical equations and equations of state were used to correlate the experimental data, and the results showed that Chrastil and Bartle models had the best correlations. Peng-Robinson and SAFT-VR Mie equations were also satisfactory in predicting the solubility. Finally, the thermodynamic parameters of the solution were calculated.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Engineering, Chemical
Flor R. Siperstein, Carlos Avendano, Jordan J. Ortiz, Alejandro Gil-Villegas
Summary: Analytic expressions for isosteric heats of adsorption are derived for commonly used isotherm models and a two-dimensional molecular equation of state based on the SAFT-VR approach. The predicted isosteric heat of adsorption exhibits strong variations in regions where experimental data is insufficient.
Article
Thermodynamics
Tareq Jwad Kazem, Ali Alsalamy, Zuhair I. Al Mashhadani, Reathab Abbass, Hussein Ghafel Shakier, Ashour H. Dawood, Montather F. Ramadan, M. Abdulfadhil Gatea, Reza Shariyati
Summary: The thermo-physical properties of liquid alkali metals were estimated using the SAFT-VR Morse equation of state. The calculated properties include saturated liquid density, compressed liquid density, viscosity, and speed of sound. The SAFT-VR Morse EoS was found to accurately estimate the properties of liquid alkali metals at high pressure and temperature.
FLUID PHASE EQUILIBRIA
(2023)
Article
Biochemistry & Molecular Biology
Asaf Chiko, Ilya Polishuk, Esteban Cea-Klapp, Jose Matias Garrido
Summary: This study compares the performances of CP-PC-SAFT and SAFT-VR-Mie in predicting systems with different components, showing that despite some quantitative inaccuracies, both models are capable of reproducing regularities of the considered systems.
Article
Thermodynamics
Pierre J. Walker, Xiaodong Liang, Georgios M. Kontogeorgis
Summary: This study examines the influence of relative static permittivity (RSP) in electrolyte equations of state, focusing on aqueous sodium chloride. Different models for RSP and electrostatic terms were used and compared, with RSP models showing a more significant impact. The balance between Born-solvation and Debye-Huckel or Mean-Spherical Approximation terms is important, with RSP models playing a significant role in this balance, especially when they have a dependence on solvent or ion composition.
FLUID PHASE EQUILIBRIA
(2022)
Article
Chemistry, Physical
Alejandro Martinez-Borquez, Victor M. Trejos, Areli J. Hernandez-Guzman, Alejandro Gil-Villegas
Summary: This study presents the thermodynamic and diffusion properties of a square-well fluid using Microcanonical-Ensemble perturbation theory (MEPT). It assesses the accuracy of MEPT for modeling real substances and investigates the phase behavior of binary square-well mixtures. The results show excellent agreement between MEPT and Gibbs Ensemble Monte Carlo simulation, highlighting the relevance of higher-order perturbation terms and the potential for modeling inhomogeneous systems.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Physical
Patrick Krenn, Patrick Zimmermann, Michael Fischlschweiger, Tim Zeiner
Summary: The influence of heat transfer on the solvent absorption kinetics of an epoxy o-cresol novolac resin composite was investigated theoretically using the PC-SAFT equation of state. It was found that the coupling of mass and heat transfer cannot be neglected in heat induced polymer matrices, and there is a large influence of the solvent polarity on the thermodiffusion.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Pharmacology & Pharmacy
Alex Mathers, Matous Pechar, Fatima Hassouna, Michal Fulem
Summary: The development of amorphous solid dispersion (ASD) is a promising strategy for improving the bioavailability of poorly water-soluble active pharmaceutical ingredients (APIs). However, the current differential scanning calorimetry (DSC)-based strategies for API solubility determination at elevated temperatures are inefficient and unreliable. In this study, a cost-effective and time-effective DSC-based protocol called the step-wise dissolution (S-WD) method was proposed and tested for its applicability in verifying API-polymer compatibility. The results showed that the S-WD method, when combined with the perturbed chain-statistical associating fluid theory (PC-SAFT) equation of state (EOS), could reliably construct API-polymer temperature-composition (T-C) phase diagrams. However, the PC-SAFT EOS did not provide accurate quantitative predictions of API solubility in the polymer at lower temperatures of interest. The S-WD method was subsequently modified to reduce the required experimental effort.
INTERNATIONAL JOURNAL OF PHARMACEUTICS
(2023)
Article
Chemistry, Physical
S. Kournopoulos, A. J. Haslam, G. Jackson, A. Galindo, M. Schoen
Summary: The link between the static dielectric constant and the orientational structure of dipolar fluids is investigated using the augmented modified mean-field approximation. The theory provides qualitative and quantitative agreement with simulation data, and a single empirical scaling factor is used to improve the agreement. The theory is also extended to predict the dielectric constant of the Stockmayer fluid, and excellent agreement with simulation data is achieved. An original expression is derived to relate the theoretical orientational structure to the histogram of relative dipole angles obtained from simulations.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Esther Feria, Jesus Algaba, Jose Manuel Miguez, Andres Mejia, Felipe J. Blas
Summary: In this research, the liquid-liquid phase equilibria and interfacial properties of methyl ester + water binary mixtures have been studied using molecular dynamics simulations and the direct coexistence technique. The simulation results are in good agreement with experimental data for phase equilibria, but overestimate the interfacial tensions.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Thermodynamics
Malak Wehbe, Andrew J. Haslam, George Jackson, Amparo Galindo
Summary: The study uses the SAFT-gamma Mie group-contribution equation of state to predict the phase diagrams and pH-dependent solubility of acidic APIs. The predictions are in good agreement with experimental data and accurately capture the solid-liquid solubility and liquid-liquid separation of the compounds.
FLUID PHASE EQUILIBRIA
(2022)
Article
Chemistry, Physical
Ivan M. Zeron, Jose Manuel Miguez, Bruno Mendiboure, Jesus Algaba, Felipe J. Blas
Summary: The precise value of the hydrate-water interfacial free energy is crucial for the growth pattern and nucleation rate of CO2 hydrate. Only two independent experimental measurements of this parameter exist in the literature. Recently, a mold integration-guest method has been proposed to efficiently induce the formation of CO2 hydrates, with a predicted value in excellent agreement with experimental data.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Jesus Algaba, Esteban Acuna, Jose Manuel Miguez, Bruno Mendiboure, Ivan M. Zeron, Felipe J. Blas
Summary: The study uses accurate molecular models and computer simulation tools to estimate the interfacial energy of carbon dioxide hydrates, offering a new way to determine the free energy of hydrates from a molecular perspective.
JOURNAL OF COLLOID AND INTERFACE SCIENCE
(2022)
Article
Chemistry, Physical
Michele Valsecchi, Jona Ramadani, Daryl Williams, Amparo Galindo, George Jackson
Summary: Predicting the absorption of gases and liquids in semicrystalline polymers is important for various applications. The mechanical and transport properties of these materials depend on the amount of solutes dissolved in them. In order to accurately predict the absorption, the free, unconstrained amorphous domains in the polymer must be included in the description, resulting in a multiscale model.
JOURNAL OF PHYSICAL CHEMISTRY B
(2022)
Article
Engineering, Chemical
Lingfeng Gui, Claire S. Adjiman, Amparo Galindo, Fareed Bhasha Sayyed, Stanley P. Kolis, Alan Armstrong
Summary: The combination of chloroformamidinium and diisopropylcarbodiimide has been widely used for amino acid activation, but it can generate unwanted hydrogen cyanide at 20 degrees C, which raises safety concerns. In this study, a computational investigation was conducted to understand the mechanism and kinetics of hydrogen cyanide formation, providing a theoretical basis for developing strategies to suppress its generation.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2023)
Article
Chemistry, Physical
Spiros Kournopoulos, Mirella Simoes Santos, Srikanth Ravipati, Andrew J. Haslam, George Jackson, Ioannis G. Economou, Amparo Galindo
Summary: We investigate the accuracy of two commonly used methods for treating electrolyte solutions and demonstrate the applicability of the Born theory in describing ion-solvent interactions.
JOURNAL OF PHYSICAL CHEMISTRY B
(2022)
Article
Chemistry, Physical
Jesus Algaba, Ivan M. Zeron, Jose Manuel Miguez, Joanna Grabowska, Samuel Blazquez, Eduardo Sanz, Carlos Vega, Felipe J. Blas
Summary: In this paper, the solubility of CO2 in water at 400 bar is determined using computer simulations. The solubility decreases in a liquid-liquid system with increasing temperature, while it increases in a hydrate-liquid system. The results are compared with previous work and a new method for evaluating the change in chemical potential for hydrate formation is proposed.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Cristobal Romero-Guzman, Ivan M. Zeron, Jesus Algaba, Bruno Mendiboure, Jose Manuel Miguez, Felipe J. Blas
Summary: In this study, the effect of pressure on the interfacial free energy of carbon dioxide hydrate-water is investigated using advanced computer simulation techniques. The simulation results show good agreement with experimental measurements in the literature. The results suggest a correlation between the interfacial free energy values and the pressure.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
J. Grabowska, S. Blazquez, E. Sanz, E. G. Noya, I. M. Zeron, J. Algaba, J. M. Miguez, F. J. Blas, C. Vega
Summary: In this study, the computer simulations were used to estimate the homogeneous nucleation rate of methane hydrate at 400 bars with a supercooling of about 35 K. The TIP4P/ICE model and a Lennard-Jones center were employed for water and methane, respectively. By using the seeding technique, clusters of different sizes of methane hydrate were introduced into a two-phase gas-liquid equilibrium system at 260 K and 400 bars. The nucleation rate was determined by considering several possibilities of order parameters and comparing with brute force simulations.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Viridiana Ramirez-Carpio, Amparo Galindo, Alejandro Gil-Villegas
Summary: A new model is proposed to study the phase behavior of n-alkanes, which provides accurate predictions of the triple point temperatures and phase diagrams. By adjusting the number of molecules and potential parameters for the fluid and solid phases, the model decouples the conformation of chains in the solid phase from the fluid phase, resulting in an excellent description of melting properties. This approach can be applied to model the phase behavior of other substances within the SAFT family of equations.
Article
Chemistry, Physical
Jesus Algaba, Agustin Morales-Aragon, Cristobal Romero-Guzman, Paula Gomez-alvarez, Felipe J. Blas
Summary: In this study, the continuous Square-well potential was used to describe the equilibrium and interfacial properties of Square-well chains. The results show that with increasing chain length, the width of the coexistence phase increases, resulting in an increase in surface tension and critical temperature, while the vapor pressure and interfacial width decrease.
Article
Chemistry, Physical
Malak Wehbe, Andrew J. Haslam, Salvador Garcia-Munoz, George Jackson, Amparo Galindo
Summary: This passage discusses the properties of formaldehyde and the influence of its chemical reactions on formaldehyde solutions, with a focus on predicting the vapor-liquid equilibria (VLE) in such solutions. The SAFT-gamma Mie group-contribution (GC) equation of state is used to model the behavior of formaldehyde mixtures with water and methanol, considering the implicit oligomerization reactions. The approach shows good agreement with experimental data and accurately predicts the VLE of ternary formaldehyde + water + methanol mixtures.
Article
Chemistry, Physical
Francisco Sastre, Felipe J. Blas
Summary: In this work, two different simulation methods were used to evaluate the liquid-vapour coexistence diagram and the critical point for the square-well dimer fluid. A new algorithm based on transition rates was employed to obtain the chemical potential as a function of density near the critical point, and molecular dynamics simulations using the direct coexistence technique were conducted at low temperatures. The results were compared with the previous studies on square-well monomers and a recent proposal of a continuous version of the square-well potential.
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)