Article
Chemistry, Multidisciplinary
Marcos Caroli Rezende, Vanderlei Gageiro Machado, Simone Morales, Matias Vidal
Summary: Two parameters, NII and NIA, are introduced for analyzing the variations of thermodynamic properties of binary mixtures based on experimental data rather than theoretical models. These parameters reveal interesting trends and provide insights into the relevance of solvent characteristics in binary mixtures, offering new interpretations of experimental data.
Article
Polymer Science
Ming-Xuan Du, Ya-Fei Yuan, Jin-Ming Zhang, Chen-Yang Liu
Summary: The solubility of polymers in ionic liquids is mainly determined by hydrogen bonding interactions. The excess interaction parameter chi(HB), which accounts for the difference in hydrogen-bonding parameters between the polymer and solvent, provides a significant correction in the Flory-Huggins theory. This finding offers a new screening tool for the solubility of polar polymers, in addition to the like dissolves like principle.
Article
Chemistry, Physical
Hangzhi Wu, Xiaomin Zhang, Wenjie Xiong, Jian Liang, Shule Zhang, Xingbang Hu, Youting Wu
Summary: This work investigated the deep eutectic behavior and solid-liquid phase equilibrium data of protic ionic liquids (PILs) through the preparation of four PILs and six binary mixture systems. The molecular interactions were studied using quantum calculations, and the solid-liquid equilibrium data were successfully calculated using the Margules equation. The findings provide guidance for expanding the application range of ionic liquids and tuning their physical properties.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Energy & Fuels
Hao Qin, Zhen Song, Zhiwen Qi, Kai Sundmacher
Summary: This study presents a comparative screening of organic solvents (OS) and ionic liquids (ILs) for the extraction of vitamin E from methylated oil deodorizer distillates. The ternary liquid-liquid equilibria (LLE) and physical properties of solvents are calculated and assessed to identify the top-ranked solvents. Binary solvent systems are also explored to intensify the separation performance, and the notable advantages of the binary solvent system are proven through comparison of extraction performance.
CHEMICAL ENGINEERING AND PROCESSING-PROCESS INTENSIFICATION
(2022)
Article
Engineering, Mechanical
Hongling Fang, Yi Li, Songwei Zhang, Qi Ding, Litian Hu
Summary: In this study, a functional protic ionic liquid (PIL) with good lubrication properties but poor oil solubility and a common PIL with good oil solubility but poor lubricating performance were selected. By combining the two PILs, a binary ionic liquid (BIL) with good oil solubility and outstanding lubricating performance was obtained. The compatibility between the PILs and the lubrication mechanism of the BIL system were analyzed and described using various analytical methods.
TRIBOLOGY INTERNATIONAL
(2022)
Article
Chemistry, Physical
Simone Morales, Camila Pastenes, Vanderlei G. Machado, Marcos C. Rezende
Summary: The study discusses the applications of a preferential-solvation index in comparing analogous binary mixtures with ILs, analyzing over sixty examples from the literature. Interesting trends and patterns are revealed, questioning the meaning of fitting parameters from classic models and the existence of postulated entities in binary mixtures of ILs.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Chemistry, Multidisciplinary
Vincent Martin, Sandip Jadhav, Peter H. G. Egelund, Raphael Liffert, Henrik Johansson Castro, Tobias Krueger, Kim F. Haselmann, Sebastian Thordal Le Quement, Fernando Albericio, Frank Dettner, Carolin Lechner, Ralph Schoenleber, Daniel Sejer Pedersen
Summary: Green binary solvent mixtures have potential as alternatives to hazardous solvents like DMF in solid-phase peptide synthesis, reducing negative environmental impact. By combining different solvents, it is possible to predict and fine-tune the overall solvent properties for various aspects of SPPS. This method has been successfully utilized for the synthesis of challenging peptides and peptide therapeutics.
Article
Chemistry, Multidisciplinary
Matthew P. Heaney, Laxmi Adhikari, Asher L. Siegel, Kyle B. Pekar, Jonathan B. Lefton, Claire McGuire, Pokpong Rungthanaphatsophon, Justin R. Walensky, Gary A. Baker, Tomce Runcevski
Summary: We present the phase diagram of the binary creatine-citric acid mixture, which exhibits a stable and wide eutectic region. Combinations containing 10-60 mol% creatine result in a deep eutectic solvent with a glass transition temperature of 270 K. Addition of up to 70 mol% water to the binary mixture preserves the eutectic nature and provides a means to control solvent viscosity and polarity.
CHEMICAL COMMUNICATIONS
(2022)
Article
Environmental Sciences
Juan Jose Parajo, Pablo Vallet, Luis Miguel Varela, Maria Villanueva, Josefa Salgado
Summary: The study found that aprotic ILs are more toxic than protic ILs, and aromatic ILs are more toxic than non-aromatic ILs. Mixing inorganic salts with ILs, especially certain salts like Al(NO3)(3)center dot 9H(2)O, significantly increases toxicity levels.
ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH
(2022)
Article
Agricultural Engineering
Hailian Gao, Jiebin Wang, Meixuan Liu, Shunxin Wang, Wenbo Li, Qingda An, Kunlan Li, Ligang Wei, Chi Han, Shangru Zhai
Summary: The aerobic oxidation of lignin model 2-phenoxyacetophenone (2-PAP) in cooperative ionic liquid mixtures (CoILs) with [C(2)C(1)im]OAc and [B(Z)C(1)im]NTf2 was investigated. The CoILs showed higher conversion and product yields compared to pure ILs, indicating the cooperative effects of the two ILs. [C(2)C(1)im]OAc promoted the catalytic cleavage of aryl-ether bonds and solvation, while [B(Z)C(1)im]NTf2 induced the formation of alkyl radicals and enhanced the product selectivity.
BIORESOURCE TECHNOLOGY
(2022)
Article
Chemistry, Physical
Ramakant, Subhash Chandra Shrivastava, Vinay Sanguri, Shekhar Srivastava, J. D. Pandey
Summary: The effective Debye temperature of seven pure ionic liquids and their binary mixtures has been calculated in this first attempt to study the thermal properties. The concept of excess Debye temperature (θ(E)(D)) has been introduced and correlated with interactions in ionic liquid systems, using input data of density, sound speed, heat capacity, and ratio of heat capacities (C-P/C-V).
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Physical
Teresa Poblete, Daniela Millan, Marcos Caroli Rezende
Summary: The preferential solvation of two perichromic dyes, 4-AMP and Nile Red, in binary mixtures of ionic liquids with protic or non-protic solvents was studied. Synergism was observed in mixtures where the pure components had similar polarity values. Ionic liquids can act as solvatotropes, promoting dye solvation by forming solute-specific aggregates and generating a hyperpolar milieu. Solvatotropism offers a more realistic picture of preferential solvation in binary mixtures with ionic liquids compared to the solvent-exchange model.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Physical
Omar A. El Seoud, Thais A. Bioni, Marcella T. Dignani
Summary: The study investigated the dissolution of microcrystalline cellulose in mixtures of DMSO with ILs, revealing that multi-parameter correlations can quantify the importance of cellulose-solvent interactions. The results indicate that an efficient cellulose solvent should disrupt the hydrogen bonding within cellulose and hydrophobic interactions caused by the biopolymer's amphiphilic nature.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Biochemistry & Molecular Biology
Elena Gomez, Pedro Velho, Angeles Dominguez, Eugenia A. Macedo
Summary: By studying the thermal properties of binary mixtures, it was found that their thermal behavior differs significantly from that of pure ionic liquids, while the molar heat capacities closely approximate the average value of the two pure ionic liquids.
Article
Metallurgy & Metallurgical Engineering
Masahiko Matsumiya, Daiki Nomizu, Yusuke Tsuchida, Yuji Sasaki
Summary: The study investigated the synergistic solvent extraction mechanism of lanthanide(III) using a mixture of D2EHPA and MIDPA in phosphonium-based ionic liquid, finding that the complex formed with the synergistic effect was more stable. Thermodynamic analysis revealed that the synergistic extraction reaction is endothermic. Furthermore, the study explored the potential for separating Dy(III) from Pr(III) and Nd(III) based on their separation factors.
Article
Chemistry, Multidisciplinary
Jessica C. de Jesus, Paulo A. R. Pires, Rizwana Mustafa, Naheed Riaz, Omar A. El Seoud
Article
Thermodynamics
Paulo A. R. Pires, Omar A. El Seoud, Vanderlei G. Machado, Jessica C. de Jesus, Carlos E. A. de Melo, Jonatan L. O. Buske, Amanda P. Cardozo
JOURNAL OF CHEMICAL AND ENGINEERING DATA
(2019)
Article
Pharmacology & Pharmacy
Magdalena M. Scharf, Moritz Bunemann, Jillian G. Baker, Peter Kolb
MOLECULAR PHARMACOLOGY
(2019)
Article
Materials Science, Paper & Wood
Marc Kostag, Paulo A. R. Pires, Omar A. El Seoud
Article
Chemistry, Medicinal
Magdalena M. Scharf, Mirjam Zimmermann, Florian Wilhelm, Raimond Stroe, Maria Waldhoer, Peter Kolb
Article
Chemistry, Physical
Caroline Dutra Lacerda, Marcos Felipe Calegari Andrade, Phillipe de Santana Pessoa, Fernanda Manso Prado, Paulo Augusto Rodrigues Pires, Marcos Felipe Pinatto-Botelho, Felipe Wodtke, Alcindo Aparecido Dos Santos, Luis Gustavo Dias, Filipe da Silva Lima, Hernan Chaimovich, Iolanda Midea Cuccovia
Summary: The experimental study measured the proton distribution on micelle surfaces and found variations in the dissociation behavior of different surfactant micelles. The results demonstrate the possibility of experimentally mapping H+ gradients from a charged interface, with consistency between experimental and theoretically calculated results.
COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS
(2021)
Article
Biochemistry & Molecular Biology
Denis Schmidt, Magdalena M. Scharf, Dominique Sydow, Eva Assmann, Maria Marti-Solano, Marina Keul, Andrea Volkamer, Peter Kolb
Summary: The article discusses the challenges of achieving selectivity in designing ligands targeting human kinases and the importance of considering multi-target kinase ligands while avoiding binding to anti-targets. The study used in silico docking to identify novel small molecule ligands with pre-defined binding profiles for a series of kinase targets and anti-targets, and found that the hit rates were low in this specific setup. Only one specific substance was verified as a successful dual-specific EGFR/ErbB2 ligand that avoided binding to the anti-target BRAF. Further analysis and strategies were re-evaluated based on these findings, emphasizing the importance of considering hit rates in a multi-target drug discovery effort.
Article
Polymer Science
Omar A. El Seoud, Marc Kostag, Shirley Possidonio, Marcella T. Dignani, Paulo A. R. Pires, Matheus C. Lourenco
Summary: The dependence of silk fibroin dissolution in mixtures of DMSO with ionic liquids on temperature and DMSO mole fraction was studied. Design of experiments was used to determine the relationship between mass fraction of dissolved silk fibroin and temperature and DMSO mole fraction. The results showed that different ionic liquids have different effects on silk fibroin dissolution.
Article
Chemistry, Organic
Jessica C. De Jesus, Henrique K. Noguchi, Monica F. Z. J. Toledo, Robert A. Burrow, Daniel C. Pimenta, Helio A. Stefani
Summary: Glycal amides were synthesized for the first time via a Pd-catalyzed carbonylative cross-coupling reaction using Mo(CO)(6) as the carbon monoxide source. The optimized conditions yielded moderate to good yields of glycal amides. Furthermore, the acetyl groups in the glycal amides could be easily removed, resulting in the corresponding trihydroxy derivatives.
EUROPEAN JOURNAL OF ORGANIC CHEMISTRY
(2022)
Article
Chemistry, Medicinal
John Janetzko, Cory P. Johnson, Paula Morales, Magdalena M. Scharf
Summary: The second Transatlantic Early Career Investigator (ECI) GPCR Symposium aimed to provide a platform for young GPCR investigators to share research and network. This article discusses the format, impact, and future challenges and opportunities of such meetings.
ACS PHARMACOLOGY & TRANSLATIONAL SCIENCE
(2023)
Article
Multidisciplinary Sciences
Lukas Gratz, Maria Kowalski-Jahn, Magdalena M. Scharf, Pawel Kozielewicz, Michael Jahn, Julien Bous, Nevin A. Lambert, David E. Gloriam, Gunnar Schulte
Summary: This article investigates the structure and functional signaling of the receptor family Frizzled, finding that FZD(5) and other members prefer coupling to DVL over heterotrimeric G proteins, which depends on conformational changes in the receptor protein. The findings are important for understanding signaling pathway selectivity downstream of GPCRs.
NATURE COMMUNICATIONS
(2023)
Editorial Material
Endocrinology & Metabolism
Paula Morales, Magdalena M. Scharf, Cory P. Johnson, Antonella Di Pizio, Daniel Hilger
FRONTIERS IN ENDOCRINOLOGY
(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)
