Article
Chemistry, Physical
Xiaohui Chen, Jiajing Shang, Yiyi Chen, Xianqiang Kong, Masashi Hojo
Summary: The study investigated the ion aggregations between alkali metal and alkaline earth metal ions with 2,6-naphthalenedicarboxylate ions in various solvent mixtures, observing precipitation and re-dissolution phenomena. The order of precipitation with M2+ ions was found to be Ba2+ > Ca2+ > Mg2+, with a corresponding reverse coordination ability order of Ba2+ < Ca2+ < Mg2+. Solubility products and reverse coordination constants were evaluated in all systems.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Spectroscopy
Mariammal Muthu, Shraeddha Tiwari
Summary: The study observed the UV-visible spectra of N-confused tetraphenylporphyrin in different binary solvent mixtures, finding nonlinear solvation behavior and a preference for solvent-solvent complex solvation in all three solvents. Analysis using polarity parameters revealed that the solvation of NCTPP in the (dichloromethane + ethyl acetate) mixture is dependent on the hydrogen bond accepting capacity and polarizability of the medium.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2022)
Article
Chemistry, Physical
Inemesit A. Udofia, Trust Ekama, Taofeek B. Ogunbayo, Oluwakemi A. Oloba-Whenu, Lydia Rhyman, Chukwuemeka Isanbor, Ponnadurai Ramasami
Summary: The pKa values of eighteen 2,4,6-trinitrodiphenylamine derivatives were experimentally determined and calculated using quantum chemical methods. The accuracy of different levels of theory and basis sets was assessed, showing improvements with larger basis sets and the M06-2X functional.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Multidisciplinary
Sasha R. Neefe, Madeline J. Carroll, Aseel M. Bala, Lindsay Soh
Summary: Current solvent end-of-life evaluation practices lack a rigorous and cost-effective method for evaluating solvent recycling options. This study evaluates the potential of using organic solvent reverse osmosis (OSRO) for membrane separations to reduce the environmental impact of solvent disposal. The results show that solvent recycling is generally more energy-efficient than incineration, with the energy demands being influenced by relative property differences. Process conditions also play a significant role in the energy demands and economics of solvent separation methods.
ACS SUSTAINABLE CHEMISTRY & ENGINEERING
(2023)
Article
Chemistry, Physical
Elaheh Rahimpour, Elnaz Mazaher Haji Agha, Fleming Martinez, Mohammad Barzegar-Jalali, Abolghasem Jouyban
Summary: This study investigated the solubility and density of acetaminophen in mixtures of acetonitrile and water using shake-flask method and spectrophotometry method, correlating the data with various solubility models. The thermodynamic properties and preferential solvation parameters were also calculated based on van't Hoff and Gibbs equations, as well as inverse Kirkwood-Buff integrals.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
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
Chemistry, Physical
Shuai Yu, Jinting Yuan, Yan Cheng, Shichao Du, Yan Wang, Fumin Xue, Wenguo Xing
Summary: The study determined the solid-liquid phase equilibrium solubility of clozapine in six aqueous binary solvent mixtures and found that solubility increases with temperature and the composition of good-solvent. Polarity plays a crucial role in affecting the solubility of clozapine in mixed solvents. The NRTL model was found to fit the experimental data best.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Physics, Multidisciplinary
Qiyun Tang, Marcus Mueller
Summary: Numerical calculations demonstrate an anomalous liquid expansion when quenching a binary mixture to low pressures in the vapor phase. This evaporation-induced expansion is attributed to pressure imbalance near the liquid-vapor interface, influenced by the complex thermodynamics and dynamic asymmetries of binary mixtures. Careful modulation of pressure quench in the vapor phase can induce spinodal bubble formation inside the liquid phase.
PHYSICAL REVIEW LETTERS
(2021)
Article
Chemistry, Physical
Dilek Coskun, Wei Chen, Anthony J. Clark, Chao Lu, Edward D. Harder, Lingle Wang, Richard A. Friesner, Edward B. Miller
Summary: Accurate prediction of pKa values of protein residues is crucial for various applications in biology and drug discovery. This study presents a method using free energy perturbation calculations to predict single-protein residue pKa values and develops algorithms to classify residues and identify buried histidines for accurate predictions. A clean data set is defined for testing other pKa prediction methods, and the reported RMSE values indicate good predictive performance.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2022)
Article
Chemistry, Multidisciplinary
Qiqi Dong, Weiqiang Qiu, Li Li, Ningping Tao, Ashley Liang Wang, Shanggui Deng, Yinzhe Jin
Summary: Binary ionic liquid mixtures were used for chitin extraction from shrimp shells. The best quality of chitin was obtained when the mixture ratio of the ionic liquids was 3:2. The yield of chitin extraction using the ionic liquid mixture was approximately 2.04 times higher than that using the acid-base method.
JOURNAL OF INDUSTRIAL AND ENGINEERING CHEMISTRY
(2023)
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
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
Multidisciplinary Sciences
Dana Ortansa Dorohoi, Dan Gheorghe Dimitriu, Ana Cezarina Morosanu, Nicoleta Puica Melniciuc, Ion Hurjui, Mihaela Miron, Gabriel Grigore Mariciuc, Valentina Closca, Corina Cheptea
Summary: The study compared four carbanion monosubstituted p-aryl-1,2,4-triazol-1-ium methylids in hydroxyl solvents to understand their structural features and electronic absorption transitions. Quantum mechanical analysis provided important molecular parameters for the reactivity of the compounds and their interactions with hydroxyl liquids. The influence of intermolecular interactions on the spectral characteristics of the methylids in binary solvents water and ethanol was investigated.
Article
Chemistry, Physical
J. C. Alva-Ensastegui, M. J. Bernad-Bernad, J. C. Vega-Morales, N. Aparicio-Gutierrez
Summary: The pKa values of dorzolamide (Dor), an ocular hypotensive, were determined using experimental UV-Vis spectrophotometric data and SQUAD software, resulting in an additional pKa value. Three pKa values were determined: 4.14 +/- 0.06, 6.13 +/- 0.04, and 8.36 +/- 0.01, with only pKa1 associated with the secondary amino group. The geometries of the involved chemical species were optimized and four out of five possible Dor species were identified.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Chemistry, Physical
Ji-Su Jeong, Eun-Sol Ha, Heejun Park, Seon-Kwang Lee, Jeong-Soo Kim, Min-Soo Kim
Summary: The solubility of rivaroxaban in different solvent mixtures consisting of dichloromethane and primary alcohols was investigated. The solubility increased with temperature and reached its highest value at a dichloromethane mass fraction of 0.8. The dissolution process was found to be endothermic. The experimental and calculated solubility results provide useful information for drug preparation and theoretical research.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Thermodynamics
Gina-Mabel Cardenas-Youngs, Jose-Luis Beltran
JOURNAL OF CHEMICAL AND ENGINEERING DATA
(2015)
Article
Computer Science, Interdisciplinary Applications
Jose L. Beltran, Joseph J. Pignatello, Marc Teixido
COMPUTERS & GEOSCIENCES
(2016)
Article
Chemistry, Applied
Marc Teixido, Joana Medeiros, Jose L. Beltran, Maria-Dolors Prat, Merce Granados
ADSORPTION SCIENCE & TECHNOLOGY
(2014)
Article
Biochemical Research Methods
J. Raich-Montiu, J. L. Beltran, M. D. Prat, M. Granados
ANALYTICAL AND BIOANALYTICAL CHEMISTRY
(2010)
Article
Engineering, Environmental
Marc Teixido, Joseph J. Pignatello, Jose L. Beltran, Merce Granados, Jordan Peccia
ENVIRONMENTAL SCIENCE & TECHNOLOGY
(2011)
Article
Engineering, Environmental
Marc Teixido, Carles Hurtado, Joseph J. Pignatello, Jose L. Beltran, Merce Granados, Jordan Peccia
ENVIRONMENTAL SCIENCE & TECHNOLOGY
(2013)
Article
Environmental Sciences
M. Teixido, M. Granados, M. D. Prat, J. L. Beltran
ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH
(2012)
Article
Chemistry, Analytical
Clara Rafols, Jose Luis Beltran, Marti Roses, Elisabeth Bosch
JOURNAL OF ELECTROANALYTICAL CHEMISTRY
(2019)
Article
Engineering, Environmental
Zhihong Ye, Jose A. Padilla, Elena Xuriguera, Jose L. Beltran, Francisco Alcaide, Enric Brillas, Ignasi Sires
ENVIRONMENTAL SCIENCE & TECHNOLOGY
(2020)
Article
Chemistry, Medicinal
Susana Amezqueta, Jose Luis Beltran, Anna Maria Bolioli, Lluis Campos-Vicens, Francisco Javier Luque, Clara Rafols
Summary: The study investigates the interaction between human serum albumin (HSA) and four non-steroidal anti-inflammatory drugs (NSAIDs) through fluorescence quenching and evaluates the binding parameters using the double logarithm Stern-Volmer equation and the STAR program. The combined analysis synergistically interprets the binding of flurbiprofen to HSA based on other complementary techniques and structural information available.
Article
Communication
Alma Lilia Sapien Aguilar, Laura Cristina Pinon Howlet, Maria del Carmen Gutierrez Diez, Jose Luis Bordas Beltran
REVISTA LATINA DE COMUNICACION SOCIAL
(2020)
Article
Engineering, Environmental
M. Vera, J. Martin-Alonso, J. Mesa, M. Granados, J. L. Beltran, S. Casas, O. Gibert, J. L. Cortina
CHEMICAL ENGINEERING JOURNAL
(2017)
Meeting Abstract
Chemistry, Multidisciplinary
Joseph J. Pignatello, Marc Teixido, Jose L. Beltran, Merce Granados
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2011)
Article
Chemistry, Medicinal
Susana Amezqueta, Anna Maria Bolioli, Jose Luis Beltran, Clara Rafols