Article
Materials Science, Ceramics
Hongqiang Ma, Shaochen Zhang, Jingjing Feng
Summary: This study investigates the effects of different curing temperatures and MgO types on the early hydration properties and microstructure of MgO-activated slag. The results show that high-temperature curing significantly improves the compressive strength of the specimens, with different MgO types having different optimal curing temperatures. Furthermore, the study reveals a relationship between the mechanical properties, pore structure characteristics, and hydration products.
CERAMICS INTERNATIONAL
(2022)
Article
Chemistry, Physical
Luca Tonti, Franca Maria Floris
Summary: This study investigates the impact of increasing pressure on the structure and hydration shell properties of ions in infinitely diluted solutions at 298.15 K. Results from NPT Monte Carlo simulations show that changes in ion-O and ion-H radial distribution functions vary depending on the charge and size of the ion as pressure increases. The study also examines water dipole orientation, coordination number, and shell contribution to excess volume, revealing significant effects on alkali metal, alkaline earth, and halide ions under different pressures.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Chemistry, Physical
Pierre Magnico
Summary: The influence of spacer length on transport properties, molecular exchange mechanisms, and hydrogen bond network in anion exchange membranes was investigated through molecular dynamics simulations. Results showed unexpected dependencies of water and hydroxide diffusivity on temperature and water uptake, and the characteristic time of survival probability correlation function around functional groups decreased with alkyl length.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2021)
Article
Chemistry, Multidisciplinary
Kevin Leung
Summary: This study demonstrates that in confined electrolytes at hydrothermal conditions, the dielectric permittivity profile perpendicular to the slit increases with ionic concentration at strictly zero frequency, contrary to the behavior observed in the megahertz-to-gigahertz frequency range. This finding has important implications for geochemical, energy storage, and electrochemical applications, as it reveals the complex behavior of confined electrolytes.
Article
Chemistry, Inorganic & Nuclear
Kohei Matsuzaki, Wenrui Zhang, Kei Saito, Kotaro Fujii, Masatomo Yashima
Summary: The crystal structure and electrical properties of Bi3GaSb2O11 at high temperatures were investigated. No phase transitions or change in oxygen content were observed in air at temperatures ranging from 26 to 800 degrees C. The crystal structure was refined using neutron diffraction data, and different types of bonds with varying thermal expansion coefficients were identified. The electrical conductivity of Bi3GaSb2O11 was found to be influenced by both electron conduction and oxide-ion conduction, depending on the gas atmosphere.
JOURNAL OF SOLID STATE CHEMISTRY
(2024)
Article
Chemistry, Physical
Qingcheng Hu, Haiwen Zhao, Shunli Ouyang, Yuying Liang, Huimin Yang, Xuefeng Zhu
Summary: The Raman spectra of (D2O + H2O) - NaCl solutions at different ratios were analyzed. Water structures in the solutions were discussed based on solute-correlated (SC) OD/OH stretch bands. The results showed that isotopic substitution had an effect on the relative intensity of high-wavenumber modes and led to structural transitions. The hydration shell mainly consisted of single donor (SD) and single hydrogen-bond water (SHW) configurations. The increase of isotopic substitution ratio strengthened the interaction between D2O and Cl- in the hydration shell.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Construction & Building Technology
Shunxiang Wang, Guofang Zhang, Zhaojia Wang, Shun Luo, Tianyong Huang, Min Wu
Summary: The study demonstrates that HEMC has influence on the mechanical properties, bond strength, drying shrinkage, and pore structure of cement mortars, showing better long-term performance in low temperature environments but significantly retards the early hydration of cement pastes.
CONSTRUCTION AND BUILDING MATERIALS
(2021)
Article
Chemistry, Applied
Liping Guo, Wallace Yokoyama, Ling Chen, Fei Liu, Maoshen Chen, Fang Zhong
Summary: The objective of this research was to identify the structural and physicochemical factors of konjac glucomannan (KGM). The results indicated that hydration rate and viscosity development of KGM solutions were related to particle size and surface morphology, rather than molecular structure. Lower M/G ratios led to lower viscosity, while higher acetyl content exhibited higher viscosity.
FOOD HYDROCOLLOIDS
(2021)
Article
Chemistry, Physical
Weihao Wang, Hao Yu, Li Ma, Youquan Zhang, Yuejiao Chen, Libao Chen, Guichao Kuang, Liangjun Zhou, Weifeng Wei
Summary: This study achieved an improved electrolyte with excellent low-temperature and high-voltage performance by regulating the Li+ solvation structure and highly concentrating it. The electrolyte exhibited outstanding oxidation potential and high ionic conductivity under low temperature and high voltage conditions, providing a promising approach for the practical application of high-voltage LIBs.
JOURNAL OF POWER SOURCES
(2024)
Article
Chemistry, Physical
Ning Wang, Qiang Liu, Yanqing Xia, Jun Li, Zhongyuan Lu, Yigang Xu, Wen Zhong, Yan Lin
Summary: This study evaluated and compared the hydration properties of low-heat Portland cement (PLH) in high-altitude environments. The results showed that the compressive strength of PLH mortar cured under low-air-pressure and variable-temperature (LPT) conditions was higher at an early curing stage but lower at a later stage. Drying shrinkage under LPT conditions developed rapidly at an early stage and slowly at a later stage, and the pore size distribution characteristics deteriorated.
Article
Chemistry, Physical
Jianzhuo Zhu, Zhuodan Zhao, Xingyuan Li, Yong Wei
Summary: This study used molecular dynamics simulations to investigate the attributes of concentrated ionic aqueous electrolytes, revealing the effects of different solute fractions on ion diffusion, hydration number, and water hydrogen bonding.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Jacob G. Reynolds, Trent R. Graham, Carolyn I. Pearce
Summary: Determining the diffusive properties of multicomponent electrolyte mixtures is challenging. In this study, the diffusive properties of aqueous mixtures of sodium hydroxide and sodium nitrite were investigated using Zavitsas' model. The results showed that the amount of free water was linearly correlated with the self-diffusion coefficients of proton and sodium ions. The rotational reorientation times of nitrite oxyanions were also found to be related to the concentration of free water, suggesting that diffusion through bulk water may be faster than diffusion around electrolytes.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Engineering, Chemical
Nurul Shuhada Mohd Makhtar, Juferi Idris, Mohibah Musa, Yoshito Andou, Ku Halim Ku Hamid, Siti Wahidah Puasa
Summary: This study demonstrated the high effectiveness of a plant-based Tacca leontopetaloides biopolymer flocculant in removing heavy metals in synthetic wastewater, showing promising potential for real wastewater treatment.
Article
Chemistry, Multidisciplinary
Suranjan K. Paul, John M. Herbert
Summary: Liquid microjet photoelectron spectroscopy is commonly used to measure VIEs of aqueous solutes, with sensitivity to bulk versus interfacial solvation environments. Computational studies of aqueous-phase VIEs for inorganic anions show excellent agreement with experiment, regardless of simulation data restrictions. Sensitive to ion-water hydrogen bonding, short-range solvation structure is similar in both environments, making it impossible to discriminate between the two based on VIE.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2021)
Article
Construction & Building Technology
Yi Han, Xiao-Yong Wang, Gui-Yu Zhang
Summary: In this study, alkali-activated slag (AAS) was prepared by adding dry ice as an admixture. The effects of dry ice on the engineering properties and microstructure of AAS were investigated. The results showed that dry ice prolonged the setting time of AAS and improved its compressive strength.
CONSTRUCTION AND BUILDING MATERIALS
(2023)
Article
Chemistry, Multidisciplinary
Qi Wang, Chao Yu, Hai Long, Ya Du, Yinghua Jin, Wei Zhang
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2015)
Article
Plant Sciences
Marko Boehm, Markus Alahuhta, David W. Mulder, Erin A. Peden, Hai Long, Roman Brunecky, Vladimir V. Lunin, Paul W. King, Maria L. Ghirardi, Alexandra Dubini
PHOTOSYNTHESIS RESEARCH
(2016)
Article
Chemistry, Organic
Chao Yu, Hai Long, Yinghua Jin, Wei Zhang
Article
Chemistry, Multidisciplinary
Qi Wang, Chao Yu, Chenxi Zhang, Hai Long, Setareh Azarnoush, Yinghua Jin, Wei Zhang
Article
Electrochemistry
Angela D. Mohanty, Steven E. Tignor, Matthew R. Sturgeon, Hai Long, Bryan S. Pivovar, Chulsung Bae
JOURNAL OF THE ELECTROCHEMICAL SOCIETY
(2017)
Article
Chemistry, Multidisciplinary
Bingzi Zhang, Hai Long, Robert B. Kaspar, Junhua Wang, Shuang Gu, Zhongbin Zhuang, Bryan Pivovar, Yushan Yan
Article
Polymer Science
Ashutosh G. Divekar, Mei-Chen Kuo, Andrew M. Park, Andrew R. Motz, Zachary S. Page-Belknap, Zbyslaw Owczarczyk, Hai Long, Soenke Seifert, Christopher Mark Maupin, Michael A. Yandrasits, Yuan Yang, Bryan S. Pivovar, Andrew M. Herring
JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS
(2019)
Article
Chemistry, Multidisciplinary
Yiming Hu, Nathan Dunlap, Hai Long, Hongxuan Chen, Lacey J. Wayment, Michael Ortiz, Yinghua Jin, Abdulrahiman Nijamudheen, Jose L. Mendoza-Cortes, Se-hee Lee, Wei Zhang
Summary: This study presents a crystalline anionic helical polymer as a single lithium-ion conducting solid polymer electrolyte, demonstrating excellent ion-conducting properties suitable for high-energy density lithium-ion batteries. By using a nonvolatile ionic liquid as a solvating medium and conductivity enhancer, conductivity can be greatly increased. The findings open up new possibilities for the development of next-generation high-performance solid-state electrolytes.
Article
Green & Sustainable Science & Technology
Jaemo Yang, Yu Xie, Manajit Sengupta, Yangang Liu, Hai Long
Summary: This study extends the computation of direct normal irradiance (DNI) by parameterizing the cloud transmittance for scattered solar radiation in the circumsolar region. The parameterization method has diverse applications in radiative transfer models and numerical weather prediction models used to assess or forecast direct solar radiation.
JOURNAL OF RENEWABLE AND SUSTAINABLE ENERGY
(2022)
Article
Chemistry, Physical
Hai Long, Clara Larson, Frank Coms, Bryan Pivovar, Gregg Dahlke, Michael Yandrasits
Summary: It has been found that membrane durability is a major obstacle in the application of proton-exchange membrane fuel cells (PEMFCs). Previous research suggests that membrane degradation is caused by reactions with generated radicals. However, recent findings indicate that the attack of tertiary fluorine may be the dominant degradation pathway, contradicting the theoretical predictions. This study proposes the presence of hydronium radicals in PEMFCs and demonstrates its stabilizing effect on the degradation reaction with tertiary fluorine, providing both experimental and theoretical support.
ACS PHYSICAL CHEMISTRY AU
(2022)
Article
Chemistry, Multidisciplinary
Yaohao Li, Xiaoyang Guan, Patrick K. Chaffey, Yuan Ruan, Bo Ma, Shiying Shang, Michael E. Himmel, Gregg T. Beckham, Hai Long, Zhongping Tan
Article
Multidisciplinary Sciences
Yu Xie, Manajit Sengupta, Yangang Liu, Hai Long, Qilong Min, Weijia Liu, Aron Habte
Article
Chemistry, Physical
Prashun Gorai, Hai Long, Eric Jones, Shriram Santhanagopalan, Vladan Stevanovic
JOURNAL OF MATERIALS CHEMISTRY A
(2020)
Article
Chemistry, Multidisciplinary
Li-Li Tan, Youlong Zhu, Hai Long, Yinghua Jin, Wei Zhang, Ying-Wei Yang
CHEMICAL COMMUNICATIONS
(2017)
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)