Article
Chemistry, Physical
N. Atamas, D. Gavryushenko, K. S. Yablochkova, M. M. Lazarenko, G. Taranyik
Summary: The study reveals that there are two diffusion regimes for water molecule motion in the physiologically important temperature range, and the temperature dependence of water dynamics is not linear, indicating a change in the diffusion mechanism of water molecules.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Chemistry, Multidisciplinary
Seung-Jae Shin, Jamie W. W. Gittins, Matthias J. J. Golomb, Alexander C. C. Forse, Aron Walsh
Summary: The electrochemical interface of Cu-3(HHTP)(2) with an organic electrolyte was investigated using simulations and experimental measurements. The excess charges mainly formed on the organic ligand, and cation-dominated charging mechanisms led to greater capacitance. By changing the ligand, the spatially confined electric double-layer structure and self-diffusion coefficients of in-pore electrolytes were improved. The performance of MOF-based supercapacitors can be controlled by modifying the ligating group.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Physics, Multidisciplinary
Benjamin Guiselin, Camille Scalliet, Ludovic Berthier
Summary: Research indicates that the dynamic relaxation spectra of supercooled liquids become asymmetric near the glass transition temperature, with the emergence of a power-law wing at high frequencies. By studying model supercooled liquids near this temperature, a new computational approach reveals that this asymmetry is due to relaxation at rare, localized regions over broadly distributed timescales, associating heterogeneous activated dynamics with dynamic facilitation. This work sheds light on the molecular motion responsible for glass formation under relevant experimental conditions.
Article
Chemistry, Physical
Jinbing Zhang, Fengping Wang, Zexian Cao, Qiang Wang
Summary: A new state-diagram for aqueous solutions based on concentration-dependent glass-transition temperatures is reported, providing comprehensive information about solute hydration numbers, vitrification/crystallization processes, and hydration/dehydration behaviors. The study highlights novel water-content-mediated interactions among the anion, cation, and H2O in LiTFSI-H2O system, revealing comparable hydration abilities and atypical concentration-dependent behaviors.
JOURNAL OF PHYSICAL CHEMISTRY B
(2021)
Article
Chemistry, Physical
Farzad Khorrami, Mohammad H. Kowsari
Summary: This research uses molecular dynamics simulations to study the behavior of ionic liquids confined in nanopores. The results reveal heterogeneous local structures and dynamics, with significant differences depending on the position of the ions relative to the pore walls. The interaction between the ionic liquid and different wall materials, such as rutile and graphite, also affects the behavior of the confined system.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Materials Science, Ceramics
Danqi Yin, Kuo-Hao Lee, Collin J. Wilkinson, Yongjian Yang, Karan Doss, John C. Mauro
Summary: Dynamical heterogeneities in glass-forming systems result in spatiotemporal fluctuations and a wide distribution of relaxation rates. This study investigates the dominant factors governing dynamical heterogeneities in borosilicate glass. Molecular dynamics simulations using the isoconfigurational ensemble method were performed to study the dynamical heterogeneities of two alkali-(alumino)borosilicate glasses. It was found that alkali ions exhibit high dynamical propensities in local spatial regions. The number of bridging oxygens for boron and silicon does not monotonically correlate with their corresponding dynamical propensities.
JOURNAL OF NON-CRYSTALLINE SOLIDS
(2023)
Article
Chemistry, Physical
Lukas Windgaetter, Malte Rosner, Giacomo Mazza, Hannes Huebener, Antoine Georges, Andrew J. Millis, Simone Latini, Angel Rubio
Summary: Through first-principles calculations, it was found that the structural phase transition in Ta2NiSe5 and Ta2NiS5 is driven by phonon instabilities rather than excitonic instabilities. Phonons break the crystal symmetry, leading to changes in the electronic band structure.
NPJ COMPUTATIONAL MATERIALS
(2021)
Article
Multidisciplinary Sciences
Constantin R. Krueger, Nathan J. Mowry, Gabriele Bongiovanni, Marcel Drabbels, Ulrich J. Lorenz
Summary: The authors utilize electron diffraction to characterize supercooled water in the no man's land for the first time, narrowing down possible explanations for its anomalies. Systematic characterization of deeply supercooled water has been elusive due to rapid crystallization, but their experimental approach allows for rapid preparation and analysis. The study shows that as water is cooled, its structure evolves smoothly towards amorphous ice, providing new insights into the origin of water anomalies.
NATURE COMMUNICATIONS
(2023)
Article
Chemistry, Physical
Michio Tateno, Taiki Yanagishima, Hajime Tanaka
Summary: The study on colloidal gelation using core-shell fluorescent colloidal particles reveals that the enhancement of local packing and the formation of locally stable rigid structures are the key factors leading to gel formation during phase separation. These findings support a mechanical perspective on dynamic arrest of sticky-sphere systems based on microstructure, replacing conventional explanations based on macroscopic vitrification of colloidal-rich phase.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Materials Science, Ceramics
To Ba Van, P. K. Hung, L. T. Vinh, N. Yen, N. T. T. Ha, L. T. San
Summary: Molecular dynamics simulation of SiO2•Al2O3 liquid reveals the presence of small TO-subnets and two large ones, with distinct T-O-T angle distribution for three types of O. The system shows microscopic segregation with the formation of three distinct domains, and diffusion occurs through collective movements with exchange of coordinated atoms playing a major role. Dynamic heterogeneity is linked to the non-uniform spatial distribution of bond breaking-reforming.
JOURNAL OF NON-CRYSTALLINE SOLIDS
(2021)
Article
Physics, Fluids & Plasmas
Arash Badie-Modiri, Abbas K. Rizi, Marton Karsai, Mikko Kivela
Summary: The event graph representation of temporal networks can be mapped to a directed percolation problem. Our analysis showed that the critical percolation exponents characterizing the temporal network are not sensitive to network heterogeneities and can recover known scaling exponents.
Article
Chemistry, Physical
Jun Huo, Jianghao Chen, Pei Liu, Benkun Hong, Jian Zhang, Hao Dong, Shuhua Li
Summary: This study successfully describes the microscopic process of proton transfer in water using a neural network potential model. The research reveals distinct hydration structures and different thermodynamic and kinetic properties of hydroxide and hydronium ions in water. This provides a detailed explanation of the proton transfer process in pure water.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
Article
Chemistry, Physical
Marco Cherubini, Lorenzo Monacelli, Francesco Mauri
Summary: The study demonstrates the significant role of quantum effects on hydrogen in the anomalous volume isotope effect in ice. Additionally, about 10% anharmonic renormalization is observed in phonon frequencies probed in experiments, providing new insights for investigating thermal transport in ice and simulating ice under pressure.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Environmental Sciences
Kailiang Zhao, Guofeng Zhu, Huali Tong, Liyuan Sang, Lei Wang, Yuwei Liu, Yuanxiao Xu, Jiawei Liu, Xinrui Lin, Wenhao Zhang, Linlin Ye
Summary: The distribution of cloud water in the Yellow River Basin shows distinct temporal and spatial characteristics, with higher content in the eastern region compared to the west. The average annual atmospheric water vapor content is increasing.
Article
Environmental Sciences
Jonathan A. Lafond, Silvio J. Gumiere, Virginie Vanlandeghem, Jacques Gallichand, Alain N. Rousseau, Pierre Dutilleul
Summary: Integrated water management, with a focus on controlling the water table, can significantly increase yield and water use efficiency in cropping systems. Monitoring water table depth and soil properties is essential for intelligent water management. Additionally, understanding the periodic fluctuations in water table depth and their relationship with precipitation can help optimize water management strategies.