Article
Chemistry, Physical
Ciprian G. Pruteanu, John E. Proctor, Oliver L. G. Alderman, John S. Loveday
Summary: The study reveals that the Frenkel line transition for nitrogen occurs at approximately the same density at 160 K and 300 K, rather than at the known Widom lines. Before crossing the Frenkel line, nitrogen behavior remains gaslike.
JOURNAL OF PHYSICAL CHEMISTRY B
(2021)
Article
Chemistry, Physical
Ioannis Skarmoutsos, Jannis Samios, Elvira Guardia
Summary: Using molecular dynamics simulations and thermodynamic models, this study reveals characteristic fingerprints of the crossing of the Frenkel and melting line in high-pressure water, including changes in the rotational and translational entropy ratio and discontinuous increases in the dielectric constant. These findings have important implications for understanding the phase transition behavior and properties of high-pressure water.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Physics, Fluids & Plasmas
Yu. D. Fomin
Summary: The boiling curve and near-critical maxima of mixtures of nitrogen and propane were studied, and the influence of the mixture composition on the Widom lines of the system was evaluated.
Article
Management
Ruth Sagron, Rami Pugatch
Summary: The study demonstrates that the Tracy-Widom distribution can match the observed distribution of batch completion times even when the buffer size is finite or inhomogeneous, or when the distribution of processing durations differs from exponential. A tradeoff between the cost of work-in-process and average batch completion time is found, with the maximal improvement in average batch completion time bounded by approximately 12%. This improvement increases monotonically with the coefficient of variation of the processing duration distribution.
EUROPEAN JOURNAL OF OPERATIONAL RESEARCH
(2021)
Article
Chemistry, Multidisciplinary
Gaoliang Liao, Yuntao Du, Feng Zhang, E. Jiaqiang, Jingwei Chen, Erwei Leng
Summary: In this paper, the Widom lines for supercritical CO2 are constructed using equation of state (EoS) and molecular dynamics (MD) simulation. Different equations of state and CO2 models are proposed and applied to predict the various thermodynamic properties. The results show that the Peng-Robinson (PR) series equations of state play better performance in predicting the thermodynamic properties.
JOURNAL OF CO2 UTILIZATION
(2022)
Article
Chemistry, Physical
Sophia Vestrick, Clara Fischer, Alfons Khoukaz
Summary: This article presents a new and experimentally straightforward method for measuring the phase transition of supercritical hydrogen, and identifies the liquid-like and gas-like phases of supercritical fluids by observing the formation of clusters.
JOURNAL OF SUPERCRITICAL FLUIDS
(2022)
Article
Mechanics
Zi-Yu Liu, Lin Chen, Haisheng Chen
Summary: The research explores the behavior of CO2 fluid near the pseudo-critical line through molecular dynamics simulation, revealing regularity and characteristics different from the conventional phase-analogy method.
Article
Physics, Multidisciplinary
Francesco Turci, Nigel B. Wilding
Summary: Simulation studies on repulsive active Brownian particles in three dimensions show that the phase diagram includes a region of motility-induced phase separation, surrounded by a gas-crystal phase separation region. Near-critical loci and structural crossovers similar to simple fluids can be identified. Additionally, the emergence of multi-body effects at high number density is shown to be the driving force behind phase separation, rather than insufficiently attractive pair potentials.
PHYSICAL REVIEW LETTERS
(2021)
Article
Multidisciplinary Sciences
Seungtaek Lee, Juho Lee, Yeonguk Kim, Seokyong Jeong, Dong Eon Kim, Gunsu Yun
Summary: In supercritical fluids, simple fluids are believed to be homogeneous, but experiments show that liquid droplets can survive for a surprisingly long time in a supercritical background.
NATURE COMMUNICATIONS
(2021)
Article
Statistics & Probability
Zhou Fan, Iain M. Johnstone
Summary: This study investigates the sample covariance matrix for real-valued data with general population covariance, as well as MANOVA-type covariance estimators in variance components models under the null hypotheses of global sphericity. It is shown that as the matrix dimensions increase proportionally, the asymptotic spectra of these estimators may have multiple disjoint intervals of support, possibly intersecting the negative half line. Furthermore, the distribution of the extremal eigenvalue at each regular edge of the support is proven to have a GOE Tracy-Widom limit.
ANNALS OF APPLIED PROBABILITY
(2022)
Article
Chemistry, Physical
Yuntao Du, Lijun Liu, Gaoliang Liao, Feng Zhang, Jiaqiang E, Quan Zhang
Summary: This work focuses on the effects of noble gases (Xe and Kr) at different concentrations on the thermodynamic properties and Widom line of supercritical carbon dioxide (S-CO2). The addition of noble gases significantly reduces the peaks of three thermodynamic properties and affects the rotation and shift of the Widom line. The radial distribution function shows the miscibility and homogeneity between CO2 and the noble gases.
JOURNAL OF SUPERCRITICAL FLUIDS
(2023)
Article
Physics, Fluids & Plasmas
Fangbo Li, Jack Guo, Bofeng Bai, Matthias Ihme
Summary: In this study, the authors analyze the turbulent energy transport in high-pressure transcritical flows and propose scaling laws for the turbulent length scales and turbulent kinetic energy budgets. The results show that the dissipation rate of turbulent kinetic energy is dominated by the enstrophy in the logarithmic layer and that the fluctuating viscosity attenuates the dissipation rate by reducing the shear strain and the enstrophy production. Real-fluid thermodynamic effects significantly change the turbulent heat flux and alter the density-fluctuation-related momentum-fluctuation statistics.
PHYSICAL REVIEW FLUIDS
(2023)
Article
Chemistry, Physical
Yuntao Du, Lijun Liu, Gaoliang Liao, Feng Zhang, E. Jiaqiang
Summary: The phenomenon of supercritical pseudo-boiling reveals the anomalous behavior of supercritical fluids near the Widom line. In this study, molecular dynamics simulation is used to calculate density fluctuations and transport properties of supercritical carbon dioxide near the Widom line. The results show that the loci of density fluctuations extremes form ridge lines near the Widom line with the same trends.
JOURNAL OF SUPERCRITICAL FLUIDS
(2023)
Article
Environmental Sciences
Min Cui, Yuanyuan Xu, Fan Zhang, Caiqing Yan, Jun Li, Mei Zheng, Yingjun Chen
Summary: Carbonaceous substances in industrial emissions are harmful to human health, air quality, and climate change. This study investigated the characteristics of carbonaceous substances from different industrial sources and obtained the emission factors and profiles of these substances. The results provide important insights for reducing industrial emissions.
SCIENCE OF THE TOTAL ENVIRONMENT
(2023)
Article
Mechanics
Georgios Kasapis, Shangze Yang, Zachary Falgout, Mark Linne
Summary: This paper describes laser imaging experiments on steady, rotationally symmetric, laminar jets aimed at observation of the interface between an injected liquid and the surrounding gas under subcritical, transcritical, and supercritical conditions. Evidence for the evolution of the interface, and for supercritical states, is presented and discussed.
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)