Article
Chemistry, Physical
YiHeng Li, YanZi Yu, JianHao Qian, HengAn Wu, FengChao Wang
Summary: Through molecular dynamics simulation, this study thoroughly investigated the ion transport of K+ and Li+ through angstrom-scale pores, revealing surprisingly selective behaviors between the two ions of similar sizes. The exchange of hydration shell with surrounding water molecules and interactions between ions and the pore edge were found to play important roles in ion mobility. These findings provide insights into the atomic scale details of ion transport and suggest that applied voltage and pore size can be used to actively control the selectivity of K+/Li+ ions.
APPLIED SURFACE SCIENCE
(2021)
Article
Multidisciplinary Sciences
Kasimir P. Gregory, Gareth R. Elliott, Erica J. Wanless, Grant B. Webber, Alister J. Page
Summary: The importance of ion-solvent interactions in predicting specific ion effects cannot be underestimated. However, investigations in nonaqueous systems are limited due to data deficiency. We report a database containing over 3000 simulations to study ion behavior in aqueous and non-aqueous solvent environments.
Article
Biochemistry & Molecular Biology
Andre L. R. Cuenca, Marta M. Souza, Carolina A. Freire
Summary: This study investigates the response of decapod crustaceans to salinity changes through osmoregulatory and cell volume regulatory mechanisms. Four different species exhibited varied hemolymph osmolality and ion concentrations when exposed to different salinity levels, with a higher correlation between hemolymph and muscle ions observed in species with lower osmoregulatory strength. The findings highlight the importance of understanding the interplay between extracellular and tissue ionic pools in euryhaline species.
COMPARATIVE BIOCHEMISTRY AND PHYSIOLOGY A-MOLECULAR & INTEGRATIVE PHYSIOLOGY
(2021)
Article
Chemistry, Multidisciplinary
Xiuling Shi, Yanmei Gan, Qixin Zhang, Chaoying Wang, Yi Zhao, Lunhui Guan, Wei Huang
Summary: Metal sulfides as anodes for alkali metal ion batteries have high theoretical capacity, but face challenges due to poor conductivity and volume variation. By using a partial sulfuration strategy to construct multi-yolk-shell structures, high stability and fast charge transfer can be achieved, leading to exceptional performance in potassium storage with ultra-stable cycling life.
ADVANCED MATERIALS
(2021)
Article
Electrochemistry
Han Huang, Lijun Zhao, Zeqiang Zheng, Dong Xie, Peng Liu, Yongjin Mai, Faliang Cheng
Summary: The study presents the synthesis of S-doped biomass carbon/MoS2@N-doped carbon core-shell nanospheres with expanded interlayer thickness of 0.99 nm. In the hydrothermal process, sulfur heteroatom doping of biomass carbon is achieved to form MoS2. Polymerized N-doped carbon is then formed on the surface of MoS2 nanosheets to construct a sandwiched core-shell structure. The cooperative use of N-doped carbon layer and S-doped biomass carbon establishes an omnibearing conductive network on MoS2. The S-BC/E-MoS2@N-C composite demonstrates high conductivity and excellent structural stability, leading to superior potassium/sodium storage performances.
ELECTROCHIMICA ACTA
(2023)
Article
Chemistry, Physical
Junyang Hu, Huwei Wang, Shuwei Wang, Yu Lei, Lei Qin, Xiaojing Li, Dengyun Zhai, Baohua Li, Feiyu Kang
Summary: Research shows that the deposition mechanism of sodium and potassium in metal batteries differs from that of lithium, resulting in the formation of micrometer-scale granules, which may cause short circuits in the battery.
ENERGY STORAGE MATERIALS
(2021)
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
Food Science & Technology
Alicia R. L. Saavedra, Juan D. Rios-Mera, Alexander Iman, Jessy Vasquez, Erick Saldana, Raul Siche, Fernando Tello
Summary: The study found that a reduction of 50% in NaCl content can be achieved without affecting the parameters of the burgers, and calcium chloride (CaCl2) is more compatible with the product at 50% substitution for NaCl. The research highlights the importance of first studying NaCl reduction and then incorporating NaCl substitutes.
LWT-FOOD SCIENCE AND TECHNOLOGY
(2022)
Review
Biochemistry & Molecular Biology
Karolina Nowicka-Bauer, Monika Szymczak-Cendlak
Summary: Sperm motility is closely linked to the sensitivity and specificity of ion channels, with different ion channels interacting to ensure timely and efficient fertilization. The activation and modulation of these channels play key roles in regulating sperm motility in animals.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2021)
Article
Food Science & Technology
Elaine A. dos Santos, Alline Emannuele C. Ribeiro, Aryane R. Oliveira, Maria Lucia G. Monteiro, Eliane T. Marsico, Marcelo Morgano, Marcio Caliari, Manoel S. Soares Junior
Summary: Substituting NaCl with KCl in cooked spam-like products made from mechanically separated tilapia meat had effects on various quality characteristics, such as increased weight loss, fat and water exudation, and decreased hardness. Substitution levels between 15% to 45% showed higher sensory acceptance, with 15% substitution being the most suitable for optimal technological characteristics.
LWT-FOOD SCIENCE AND TECHNOLOGY
(2021)
Article
Peripheral Vascular Disease
Xuejun Yin, Ellie Paige, Maoyi Tian, Qiang Li, Liping Huang, Jie Yu, Anthony Rodgers, Paul Elliott, Yangfeng Wu, Bruce Neal
Summary: The SSaSS study found that potassium-enriched salt can have definitive effects on cardiovascular outcomes and death. By quantifying the amount of potassium-enriched salt used, researchers were able to estimate the impact on risk reduction and the potential for population-wide scale-up. The results showed that even a partial replacement of regular salt with potassium-enriched salt can deliver significant health gains.
Article
Nanoscience & Nanotechnology
Fan Zhang, Xiaojie Liu, Beibei Wang, Gang Wang, Hui Wang
Summary: The study synthesized Bi@C nanospheres with a unique structure and combined them with graphene (GR) nanosheets to form Bi@C@GR composites, aiming to improve electron/ion transport pathways and reduce the risk of particle structural rupture during cycling, resulting in enhanced cycling stability and rate performance.
ACS APPLIED MATERIALS & INTERFACES
(2021)
Article
Chemistry, Medicinal
Moses K. J. Chung, Ryan J. Miller, Borna Novak, Zhi Wang, Jay W. Ponder
Summary: A major challenge in computational biophysics is accurately predicting interactions between molecules. Molecular dynamics (MD) simulations have gained interest as a tool to compute intermolecular binding affinities. The choice of a force field in MD, fixed point-charge or polarizable multipole, is an ongoing topic of discussion. In this study, we used the AMOEBA polarizable multipole force field and participated in host-guest challenges to assess its accuracy. The results showed excellent agreement between computational and experimental results, indicating the accuracy of the AMOEBA force field.
JOURNAL OF CHEMICAL INFORMATION AND MODELING
(2023)
Article
Nutrition & Dietetics
Mary M. Murphy, Carolyn G. Scrafford, Leila M. Barraj, Xiaoyu Bi, Kelly A. Higgins, Lee-Ann Jaykus, Nga L. Tran
Summary: This study evaluated the potential impact of replacing sodium chloride with potassium chloride on sodium and potassium intakes in the US population. Results showed that the replacement strategy could effectively reduce sodium intake while maintaining potassium intake within recommended levels.
AMERICAN JOURNAL OF CLINICAL NUTRITION
(2021)
Article
Geochemistry & Geophysics
Tulay Turk, Murat Olgac Kangal
Summary: This study used chlorination technique to extract potassium chloride from potassium feldspar ore in Turkey, and determined the most suitable and economical additive through testing different salts. The results showed that a mixture of CaCl2 and NaCl achieved higher efficiency in potassium dissolution.
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)