Article
Thermodynamics
Olga Prokopova, Ales Blahut, Miroslav Censky, Monika Souckova, Vaclav Vins
Summary: Vibrating tube densimeter is a popular instrument for quick and accurate density measurement of liquids and gases. This study presents a calibration procedure and uncertainty analysis for a commercial borosilicate glass vibrating tube densimeter and verifies its effectiveness. The influence of fluid viscosity and damping, isotopic composition of calibration water, measurement procedure, and water content in samples are also discussed.
JOURNAL OF CHEMICAL THERMODYNAMICS
(2022)
Article
Thermodynamics
Weiwei Zhang, Wengeng Luan, Hong Dong, Chuan Wu, Zhirong Qu
Summary: This article investigates the properties of a binary system composed of PDMS and diesel fuel components at different temperatures, and calculates various excess properties. The results indicate that with an increase in carbon chain length, the excess volume, viscosity, and other parameters of the solution increase, while the excess Gibbs free energy decreases.
JOURNAL OF CHEMICAL THERMODYNAMICS
(2021)
Article
Chemistry, Physical
Leidy T. Vargas-Ibanez, Jose J. Cano-Gomez, Gustavo A. Iglesias-Silva, Ivan A. Santos-Lopez, Pasiano Rivas-Garcia, Monica M. Alcala-Rodriguez, Peggy Zwolinski
Summary: The thermophysical properties of biodiesel mixtures, including density, viscosity, and refractive index, were studied in this research. The experimental results showed good agreement with literature data, suggesting that these mixtures can serve as alternative fuels to conventional diesel.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Energy & Fuels
Chenyang Zhu, Ziwen Zhang, Sa Xue, Kun Hou, Hui Liu, Xiangyang Liu, Maogang He
Summary: This study investigates the association effects on the density and viscosity of fatty acid ester + alcohol mixtures. Experimental results show that the mixtures exhibit positive excess volume and viscosity deviation. By employing the Cubic-Plus-Association equation of state (CPA EoS) and the friction theory model, the properties of the mixtures are successfully modeled and the relationships between their associations and density, viscosity, and excess properties are established.
Article
Chemistry, Physical
Sweta Balchandani, Bishnupada Mandal, Sahil Garg, Mengran Li, Swapnil Dharaskar
Summary: This study presents experimental data on four silane-amine blended systems and calculated key properties for CO2 capture. The information collected could contribute to a more detailed understanding of the CO2 absorption process in these solvents.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Acoustics
Wojciech P. Rdzanek, Krzysztof Szemela, Jerzy Wiciak, Marek Pawelczyk
Summary: This study investigates sound transmission through a non-rigid circular tube by solving the Neumann-Robin boundary value problem. A complex system of a fluid-filled tube and a half-space is considered, where the tube outlet is embedded into a rigid infinite flat screen. The coupled system of partial differential equations governing the vibration of the plate and the fluid is solved, and the findings show the advantages and numerical improvements of the proposed method.
JOURNAL OF SOUND AND VIBRATION
(2023)
Article
Chemistry, Multidisciplinary
Maria Magdalena Budeanu, Vasile Dumitrescu
Summary: In this study, the densities and viscosities of binary systems of dimethylsulfoxide with diethylene glycol and methyldiethanolamine were measured. The experimental data was correlated using various equations, and the thermodynamic functions of activation of viscous flow were calculated.
APPLIED SCIENCES-BASEL
(2022)
Article
Chemistry, Physical
Mauricio Sevilla, Atreyee Banerjee, Robinson Cortes-Huerto
Summary: The explicit and implicit size effects in computer simulations are investigated in relation to the reduced self-diffusion coefficient and two-body excess entropy for simple-liquid systems. The study introduces and validates a finite-size equation for the two-body excess entropy. Analytical arguments and simulation results show a linear scaling relationship between the excess entropy and inverse size, which is also observed for the parameters of the diffusion coefficient. Extrapulating to the thermodynamic limit yields coefficients that agree with universal values reported in literature, and a power law relation is found between the scaling coefficients for the diffusion coefficient and excess entropy.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Hao Wang, Nianzu Zhang, Xiaopo Wang
Summary: This study focuses on the density and viscosity of binary mixtures of n-nonane with various alcohols, as well as the excess properties. The use of PC-SAFT equation and McAllister four-body model shows good agreement between experimental and calculated values for the studied mixtures.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Chemistry, Physical
Aycan Altun, Osman Nuri Sara
Summary: In this study, the densities and viscosities of binary mixtures of 1-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl) imide, [bmim][NTf2], and ethylene glycol (EG) were experimentally measured. A first-order polynomial and Vogel-FulcherTammann equation were used to estimate the densities and viscosities of the mixtures, respectively. The excess molar volume, viscosity, and Gibbs energy of activation for viscous flow were calculated and fitted to the Redlich-Kister equation. The thermal expansion coefficients and partial and apparent molar volumes of [bmim][NTf2] and EG in their binary mixtures were also investigated.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Physical
Liming Chai, Yuting Wang, Xiaoyu Wang, Enna Wang, Wenjie Zhai, Kai Ma, Jianbin Zhang
Summary: This study measured the density and viscosity values of binary mixtures of n-propanol/isopropanol and ethylenediamine and studied their excess properties and intermolecular interactions. The results confirmed the existence of intermolecular hydrogen bonds in the mixtures and identified the form of these hydrogen bonds as -OH...NH2-. The study also investigated the CO2 uptake rate of the mixtures.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Physical
Liming Chai, Gang Xing, Wenxue Wang, Zhechun Zhao, Jianbin Zhang, Jilin Cao
Summary: The excess properties and intermolecular interactions of 1,2-propanediamine and n-propanol/isopropanol binary mixtures were studied by measuring their density and viscosity and calculating the excess molar volume, viscosity deviation, and excess viscous activation free energy. The results indicated that the strongest binding capacity and most stable intermolecular hydrogen bonds were formed by two n-propanol/isopropanol molecules and one 1,2-propanediamine molecule. Various semi-empirical models were used to correlate and predict the experimental density and kinematic viscosity, and the calculated results were analyzed using the R-K equation. The existence of intermolecular hydrogen bonds between 1,2-propanediamine and n-propanol/isopropanol binary mixtures was demonstrated using computational chemistry and confirmed using spectroscopic technologies.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Physical
Md. Ariful Islam, M. Mehedi Hasan Rocky, Irin Hossain, Md. Mahbubul H. Hasan, Muhammad A. R. Khan, Faisal I. Chowdhury, Shamim Akhtar
Summary: Density, sound velocity, and refractive index were measured for the binary mixtures of water + 3-amino-1-propanol and acetonitrile + 3-amino-1-propanol, revealing cross H-bonding interactions and temperature dependencies. Stronger interactions were found between water and 3-amino-1-propanol compared to acetonitrile and 3-amino-1-propanol.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Physical
Shiva Singh, Subrata Kumar Ghosh
Summary: In this research, a unique single feed-forward multilayer perceptron neural network based on data transformation technique and mathematical models was proposed for the prediction of density and dynamic viscosity of nanofluids. The experiments showed that the density and dynamic viscosity of nanofluids increase with concentration and decrease with temperature. The MLPNN model had a small deviation compared to experimental results.
COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS
(2022)
Article
Acoustics
Zhuang Mo, Guochenhao Song, Kang Hou, J. Stuart Bolton
Summary: In this study, an iterative method based on the four-microphone transfer matrix approach was developed to evaluate the sound speed and attenuation constant of air within a standing wave tube. Experimental results showed that the previously proposed semi-empirical formula and theoretical formulation accurately matched the measured sound speed and attenuation constant, and outperformed the formula recommended in the ASTM E1050 standard in describing the variation of sound speed with frequency.
JOURNAL OF THE ACOUSTICAL SOCIETY OF AMERICA
(2022)
Article
Chemistry, Physical
Magdalena Bendova, Zdenek Wagner, Milen G. Bogdanov, Maja Canji, Nikola Zdolsek
JOURNAL OF MOLECULAR LIQUIDS
(2020)
Article
Thermodynamics
Maja Canji, Magdalena Bendova, Zdenek Wagner
THERMOCHIMICA ACTA
(2020)
Article
Engineering, Chemical
Nirmal Parmar, Magdalena Bendova, Zdenek Wagner, Vera Penkavova, Ilias Douihri, Johan Jacquemin
Summary: Ionanofluids (INFs), ionic liquids (ILs) containing dispersed nanoparticles, exhibit fascinating thermophysical properties. This study reports the heat capacity, viscosity, melting temperature, and electrical conductivity of INFs based on 1-ethyl- 3-methylimidazolium bis(trifluoromethylsulfonyl)imide and utilizes mathematical diagnostics for uncertainty estimation and robust linear regression for curve fitting.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2021)
Editorial Material
Chemistry, Physical
Earle Waghorne, Magdalena Bendova, Luigi Paduano, Johan Jacquemin
JOURNAL OF SOLUTION CHEMISTRY
(2021)
Editorial Material
Chemistry, Physical
Magdalena Bendova, Johan Jacquemin
JOURNAL OF SOLUTION CHEMISTRY
(2022)
Biographical-Item
Chemistry, Physical
Donald Palmer, Earle Waghorne, Magdalena Bendova, Luigi Paduano, Johan Jacquemin
JOURNAL OF SOLUTION CHEMISTRY
(2022)
Editorial Material
Chemistry, Physical
Magdalena Bendova, Johan Jacquemin
JOURNAL OF SOLUTION CHEMISTRY
(2022)
Article
Chemistry, Physical
Jan Rotrekl, Jens Abildskov, John O'Connell
Summary: Fluctuation Solution Theory (FST) is an exact statistical mechanical formulation used to study solution thermodynamic properties and derivatives. This study provides tabulated values of direct correlation functions and total correlation functions for a series of nonideal systems, which can be used for modeling and testing the accuracy of other models.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Physical
Magdalena Bendova, Jan Heyda, Zdenek Wagner, Joanna Feder-Kubis, Jakub Polak, Theeranon Tankam, Adela Sykorova
Summary: This study investigates aqueous solutions of chiral ionic liquids and measures their volumetric properties and electrical conductivity to understand their hydration and dissociation. Molecular dynamics simulations are used to obtain spatial and radial distribution functions and estimate the volumetric and transport properties. Experimental data is analyzed using methods of mathematical gnostics, which is robust and applicable for small data sets without prior knowledge of measurement errors' distribution.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Physical
Nirmal Parmar, Magdalena Bendova, Zdenek Wagner, Johan Jacquemin
Summary: Ionanofluids, a type of heat transfer fluid composed of nanoparticles dispersed in a base fluid, show enhanced thermophysical properties. This study investigates the impact of the size of cations in the base ionic liquid and the concentration of nanoparticles on the isobaric heat capacity of ionanofluids. The experimental data is analyzed using a novel non-statistical method called mathematical gnostics, which provides insights into the most probable values and best fit correlations.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
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)
