Article
Chemistry, Multidisciplinary
Anilkumar Gunnam, Ashwini K. Nangia
Summary: The study focused on the low solubility and low permeability issues of NORF, a BCS class IV antibiotic drug. Physicochemical properties were improved through the formation of hydrated and anhydrous cocrystals/salts with various compounds. Characterization techniques such as PXRD, DSC, TGA, IR, and SEM were used to analyze the crystalline forms. The results showed that the anhydrous forms of NORF were more soluble and diffusible than the hydrated forms, with the MSA and BSA ionic crystal forms having the highest solubility and drug diffusion rates.
CRYSTAL GROWTH & DESIGN
(2023)
Article
Engineering, Chemical
Mauro Andrs Parra, Nestor Enrique Cerquera, Claudia Patricia Ortiz, Rossember Eden Cardenas-Torres, Daniel Ricardo Delgado, Maria Angeles Pena, Fleming Martinez
Summary: This research reports the equilibrium solubility of Ciprofloxacin in 13 solvents at different temperatures. The solubility of Ciprofloxacin increases as the temperature rises in all solvents. Different models were used to analyze the solubility behavior and determine the total Hildebrand solubility parameter of Ciprofloxacin.
JOURNAL OF THE TAIWAN INSTITUTE OF CHEMICAL ENGINEERS
(2023)
Review
Geosciences, Multidisciplinary
Bjorn Mysen
Summary: Fluids in the Earth's interior, particularly aqueous fluids, play a significant role in geochemical and geophysical processes. They act as efficient solvents at high temperature and pressure, affecting the distribution and composition of geological components.
PROGRESS IN EARTH AND PLANETARY SCIENCE
(2022)
Article
Chemistry, Physical
Huixian Liu, Zhiying Wu, Ping Yu, Zhipeng Dong, Hongxia Du, Hongyong Guo, Yue Zhang
Summary: This study determined the solid-liquid equilibrium solubility of Marbofloxacin in three aqueous binary solvent systems and correlated the experimental data using mathematical models. The results can provide theoretical guidance for selecting appropriate solvent systems.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Multidisciplinary
Srinivasulu Aitipamula, Loke Pei Shan, Krishna M. Gupta
Summary: The emergence of cocrystals as alternative solid forms for novel drug product development highlights the importance of polymorphism studies in cocrystals. Two novel polymorphs of a cocrystal involving an anti-inflammatory and antioxidative active ingredient, phloretin (PHL), and a pharmaceutically acceptable coformer, nicotinamide (NA), were structurally characterized. The study of these polymorphs and their phase transformations revealed the impact of polymorphism on the physicochemical properties of cocrystals, with Form I being the most stable under ambient conditions.
Article
Chemistry, Physical
Angelica Sharapova, Marina Ol'khovich, Svetlana Blokhina, Ekaterina Zhirova, German Perlovich
Summary: This study investigated the solubility and lipophilicity of antimicrobial moxifloxacin (MFX) in modeling solvents and biphasic systems at different temperatures using the shake flask method. The results showed that MFX had the highest solubility in ethanol, followed by higher solubility in acidic medium and decreasing solubility with increasing pH. The experimental data were well correlated with the relative polarity of the solvents, and the solubility and transfer processes were found to be endothermic.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Pharmacology & Pharmacy
Yinxiang Cheng, Xiaoyi Rong, Mengyuan Xia, Zaiyong Zhang, Jian-Rong Wang, Xuefeng Mei
Summary: Two new polymorphs of isotretinoin were discovered in the study, with Form II showing superior thermal stability and higher bioavailability compared to the marketed Form I. This indicates that Form II formulation could potentially provide a better alternative for isotretinoin treatment.
INTERNATIONAL JOURNAL OF PHARMACEUTICS
(2021)
Article
Pharmacology & Pharmacy
Xia-Lin Dai, Bo-Wen Pang, Wen-Ting Lv, Jian-Feng Zhen, Lu Gao, Cai-Wen Li, Jing Xiong, Tong-Bu Lu, Jia-Mei Chen
Summary: In this study, pharmaceutical cocrystallization strategy was employed to optimize the physicochemical and pharmacokinetic properties of olaparib (OLA), a PARP inhibitor used for ovarian cancer treatment. Four cocrystals of OLA with different acids were successfully discovered and characterized. Among them, OLA-fumaric acid (OLA-FA) exhibited the best performance with significantly improved dissolution, oral absorption, and tabletability compared to pure OLA. It has great potential to be developed into improved solid preparations of OLA.
INTERNATIONAL JOURNAL OF PHARMACEUTICS
(2023)
Article
Chemistry, Physical
Anabela S. Lorenzetti, Marcos J. Lo Fiego, Maria Fernanda Silva, Claudia Domini, Federico J. V. Gomez
Summary: Understanding the effects of water incorporation on the physicochemical properties of eutectic solvents is crucial for their application in various fields. This study demonstrates that the timing of water addition plays a significant role in influencing the conductivity, density, refraction index, and thermal stability of a fructose-citric acid-water-based deep eutectic solvent. Dilution water has a more noticeable impact on these properties, while structural water has a more pronounced effect on fluorescence intensity. The findings suggest that controlling the moment of water addition can be a strategy to shape the properties of eutectic solvents for analytical, pharmaceutical, and industrial applications.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Thermodynamics
Mingqiang Gao, Cheng Cheng, Zhenyong Miao, Keji Wan, Qiongqiong He
Summary: The surface functional groups and pore structures of lignite oxidized at temperatures below 190 degrees C were studied, and the kinetics and thermodynamics of lignite combustion were analyzed. The results indicate that oxidation damages the pore structure and combustion performance of lignite, and thus should be avoided during storage, while the pore structure of oxidized lignite can be adjusted to enhance its combustion performance.
Article
Engineering, Chemical
Wenjie Kuang, Shaochang Ji, Xiaofang Wang, Jinyan Zhang, Ping Lan
Summary: Pharmaceutical cocrystals are an alternative approach to synthesis of new solids, and in this study, two forms of cocrystals were synthesized and characterized. The properties of LTG were enhanced by cocrystal formation, with LTG-THP-H2O showing slower dissolution rate and higher stability compared to LTG-GLU. The selection of conformers is crucial for improving the performance of LTG.
Article
Energy & Fuels
Byoung-Hwa Lee, Viet Thieu Trinh, Hyeong-Bin Moon, Ji-Hwan Lee, Hyeong-Tae Kim, Jin-Wook Lee, Chung-Hwan Jeon
Summary: This study investigated the physicochemical properties, thermal degradation behavior, and thermodynamic analysis of Petcoke fuel. The results showed that it is a less reactive fuel with low pore volume and predominantly inorganic graphitic carbon. The study also examined its pyrolysis performance and developed an artificial neural network model to simulate the thermal degradation behavior.
Article
Chemistry, Applied
Tian Li, Qin Guo, Yang Qu, Yujie Li, Hongzhi Liu, Li Liu, Yu Zhang, Yuanrong Jiang, Qiang Wang
Summary: Resveratrol had a solubility of up to 95.91% in peanut oil, promoting the conversion of triglycerides and improving stability.
Article
Chemistry, Physical
Lopamudra Giri, Smruti Rekha Rout, Ananya Kar, Gowtham Kenguva, Rambabu Dandela
Summary: Milrinone (MLN) is a cardiovascular drug that has been successfully synthesized into novel molecular solids with greater solubility and improved physicochemical properties using various co-formers.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Thermodynamics
Yankui Xing, Zhengda Zhou, Fangfang Li, Shuangping Tian, Yuxi Liang, Sixian Li, Yanan Zhou, Yun Gao
Summary: In this study, the solubility of L-isoleucine in three binary solvent mixtures was determined by gravimetric method. The effects of temperature and solvent type on the dissolution process were investigated. The thermodynamic properties of L-isoleucine including enthalpy, entropy, and Gibbs free energy change of dissolution process were calculated and discussed based on the experimental data.
JOURNAL OF CHEMICAL THERMODYNAMICS
(2023)
Article
Chemistry, Physical
Rajalaxmi Sahoo, C. Reshma, D. S. Shankar Rao, C. V. Yelamaggad, S. Krishna Prasad
Summary: This study investigates the influence of the flexible spacer parity of a guest photoactive liquid crystalline dimer on the photonic bandgap features of the cholesteric and twist grain boundary smectic C phases of the host molecule. The results show that the parity of the photoactive dimer affects the width of the photonic bandgap and the blue-shift of the cholesteric phase. Additionally, the parity of the dimer also affects the layer spacing and two-dimensional periodicity of the liquid crystalline phases.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
Sara Rozas, Alberto Gutierrez, Mert Atilhan, Alfredo Bol, Santiago Aparicio
Summary: This study presents a multiscale theoretical investigation on the use of bifunctional hydrophobic Deep Eutectic Solvent for carbon capture using tetrapropylammonium chloride, acetic acid, and ethanolamine. The characterization includes nanoscale analysis of CO2 absorption mechanisms and changes in liquid phase properties during gas capture.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
Tabouli Eric Da-yang, Alhadji Malloum, Jean Jules Fifen, Mama Nsangou, Jeanet Conradie
Summary: In this study, the potential energy of different glycine tautomers and their interaction with Cu2+ cations was investigated. The results showed that the solvation medium and the presence of Cu2+ cations influenced the stability of glycine tautomers.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
Xiaoliang Gou, Nan Ye, Qingqing Han, Junjie Cui, Long Yi Jin
Summary: In this study, amphiphilic rod-coil molecules with rigid DSA parts and flexible oligoether chains were designed and their assembly capacities were investigated. The morphology of the molecular aggregates was influenced by the pH of the solution and UV light, and the aggregates showed adsorption capacity for nitroaromatic compounds.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
Shuang Liu, Liyan Shan, Cong Qi, Wenhui Zhang, Guannan Li, Bei Wang, Wei Wei
Summary: Optimizing the design of styrene-butadiene-styrene copolymer (SBS) is crucial for producing cost-effective SBS modifiers and improving road quality. This study examined the influence of SBS content and molecular structure on viscosity and compatibility. The results showed that the viscosity contribution of SBS is determined by its molecular structure and phase morphology.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
Artem A. Petrov, Ekaterina A. Titova, Aydar A. Akhmadiyarov, Ilnaz T. Rakipov, Boris N. Solomonov
Summary: This work focuses on the thermochemistry of solvation of azeotropes. The enthalpies of dissolution of azeotropes in different mediums were determined, and the impact of the structure of the azeotropes on their properties in solution was discussed. A correlation between enthalpies of solvation and molar refraction was used to determine the vaporization enthalpies of azeotropes for the first time. The results were found to be consistent with literature data, obtained using direct and calculated methods. These findings contribute to the analysis of the structure-property relationships of azeotropes.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
L. V. Kamaeva, E. N. Tsiok, N. M. Chtchelkatchev
Summary: Understanding the correlations between liquids and solids allows us to predict the thermodynamic parameter range favorable for the formation of intriguing solid phases by studying liquids. In this study, we experimentally and theoretically investigated an Al-Cu-Co system within different composition ranges, and identified high-temperature solid phases. Our findings demonstrated the correlation between the boundaries of different solid phases and undercooling and viscosity in the concentration area.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
R. Aneesh Kumar, S. Jamelah Al-Otaibi, Y. Sheena Mary, Y. Shyma Mary, Nivedita Acharjee, Renjith Thomas, Renjith Raveendran Pillai, T. L. Leena
Summary: In this study, the interactions between doped and pristine coronenes and adenine nucleobases were investigated using Density Functional Theory. The optimal configurations, adsorption energies, charge transfer, and electrical properties of each complex were calculated. It was found that doped coronene had stronger adsorption strength and charge transfer compared to pristine coronene. The stability of the complexes was attributed to non-covalent interactions in the interactive region. The change in electrical conductivity of coronenes after adsorption suggested their sensitivity towards DNA bases. The predicted energy gap and prolonged recovery time for adenine-coronene configurations indicated the potential application of pristine/doped coronene in DNA detection.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
Gang Zhou, Yongwei Liu, Biao Sun, Zengxin Liu, Cuicui Xu, Rulin Liu, Qi Zhang, Yongmei Wang
Summary: The CFD-DEM method was used to simulate the dust deposition pattern in the bronchus of anchor digging drivers, revealing the highest dust concentration in the vortex region of the working face. The study also found a positive correlation between dust particle diameter and bronchial deposition rate, and a negative correlation with alveolar deposition rate.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
Yan Zhang, Yafei Luo, Lingkai Tang, Mingyan E, Jianping Hu
Summary: This study investigates the effects of different transition metal decorations on B12N12 nanocages on the adsorption properties of nitrosourea drugs using computational methods. The results reveal the presence of weak non-covalent interactions between metals and nanocages, and the interaction between drugs and nanocages plays a significant role in drug adsorption. Compared to free drugs, the adsorption of drugs on nanocages can facilitate electron transfer, reduce energy gaps and chemical hardness, indicating activity at the target site.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
C. I. Alcolado, J. Poblete, L. Garcia-Rio, E. Jimenez, F. J. Poblete
Summary: In this study, the selective oxidation of aromatic aldehydes was investigated using Ru(VI) as a catalyst and hexacyanoferrate (III) as a cooxidant in an alkaline medium. The reaction mechanism involves complex reaction orders for the oxidant and the aromatic aldehyde, while the reaction order for Ru(VI) is one. The proposed mechanism includes two catalytic cycles and the formation and decomposition of complexes. Quantitative structure-activity relationship analysis showed that deactivating groups in the para-position enhance the process.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
Inez A. Barbieri, Marcos L. S. Oliveira, Franciele S. Bruckmann, Theodoro R. Salles, Leonardo Zancanaro, Luis F. O. Silva, Guilherme L. Dotto, Eder C. Lima, Mu. Naushad, Cristiano R. Bohn Rhoden
Summary: This study evaluated the adsorption of zolpidem on magnetic graphene oxide and synthesized magnetic graphene oxide adsorbents for zolpidem removal. The best magnetic nanoadsorbent was found to have a removal percentage of 87.07% at specific pH and temperature conditions. The results suggest that the removal of zolpidem is related to the surface chemistry of the adsorbent rather than the surface area of graphene oxide. The adsorbent showed excellent adsorption efficiency and magnetic behavior, making it a promising material for removing zolpidem from aqueous solutions.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
Hongyan Huang, Chunquan Li, Siyuan Huang, Yuling Shang
Summary: This study examines the sensitivity of the thermal conductivity of water-based alumina nanofluids to changes in concentration, sphericity, and temperature. The results show that volume fraction and temperature have a significant impact on the thermal conductivity, while sphericity also needs to be considered. A support vector machine regression model was created to analyze the sensitivity of the thermal conductivity to different parameters. The findings indicate that temperature, sphericity, and volume fraction are the most sensitive variables.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Correction
Chemistry, Physical
V. M. Pergamenshchik, T. Bryk, A. Trokhymchuk
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
Valentyn Rudenko, Anatolii Tolochko, Svitlana Bugaychuk, Dmytro Zhulai, Gertruda Klimusheva, Galina Yaremchuk, Tatyana Mirnaya, Yuriy Garbovskiy
Summary: This paper reports on the synthesis, structural characterization, spectral and nonlinear-optical properties of glass nanocomposites made of glass forming ionic liquid crystals and nanoparticles. The study reveals that by exciting the nanocomposites within their absorption band, a control over effective optical nonlinearities can be achieved, allowing the modification of the magnitude and sign of the effective nonlinear absorption coefficient. The proposed strategy using metal-alkanoates based glass-forming ionic liquid crystals and nanoparticles shows great potential for the development of nanophotonics and plasmonics technologies.
JOURNAL OF MOLECULAR LIQUIDS
(2024)