Article
Chemistry, Multidisciplinary
Hugh P. Ryan, Zachary S. Fishman, Jacob T. Pawlik, Angela Grommet, Malgorzata Musial, Felix Rizzuto, James C. Booth, Christian J. Long, Kathleen Schwarz, Nathan D. Orloff, Jonathan R. Nitschke, Angela C. Stelson
Summary: The environment around a host-guest complex is determined by intermolecular interactions and plays a crucial role in their solubility and reaction rates. However, these interactions are difficult to detect with standard analytical techniques. In this study, we used microwave microfluidic measurements and principal component analysis to quantify the hydration and ion pairing of a coordination cage. The results showed that introducing guest molecules into the solution displaced the bound counterions and the solvent solubility of the guest had the greatest impact on the solvent and ion-pairing dynamics surrounding the host.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Chemistry, Physical
Nicolas Macro, Long Chen, Yushan Yang, Tridib Mondal, Lijuan Wang, Amnon Horovitz, Dongping Zhong
Summary: The research findings suggest that the GroEL cavity provides a unique water environment that may facilitate the folding of substrate proteins.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Article
Construction & Building Technology
Xiaoliang Ding, Bangquan Wei, Minggao Deng, Hui Chen, Zhihua Shan
Summary: The study investigated the effects of different molecular weight protein retarders on gypsum, revealing that low-molecular-weight protein retarders can more effectively delay the hydration process of gypsum, but also have a significant negative impact on strength and crystal morphology. Low-molecular-weight protein retarders can inhibit the formation of hydration products in gypsum.
CONSTRUCTION AND BUILDING MATERIALS
(2022)
Article
Chemistry, Physical
Marcin Stasiulewicz, Aneta Panuszko, Maciej Smiechowski, Piotr Bruzdziak, Pawel Maszota, Janusz Stangret
Summary: This study investigates the influence of osmolytes on water properties and protein stability. Experimental and computational approaches are used to study the effects of TMG and urea on hydration properties of model molecules. TMG is found to enhance hydration cage while urea directly interacts with model molecules, displacing water molecules and weakening hydrogen bonds.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Electrochemistry
Alexander Zhbanov, Ye Sung Lee, Minkook Son, Myoung Hoon Jung, Kunsun Eom, Sung Yang
Summary: Electrochemical impedance spectroscopy of whole blood and blood cells shows great potential for evaluating patient health. This study focuses on the impact of hemoglobin hydration on the dielectric properties of erythrocyte cytoplasm and whole blood. Experimental impedance spectra were measured for separated cytoplasm and whole blood, and the effective medium theory was used for analysis. The cytoplasm was described as a colloid of hemoglobin cores surrounded by double hydration shells. The study provides a method to determine the viscosity of intracellular fluid and the density of bound water in the hydration shells, showing that hemoglobin hydration significantly affects the physical properties of blood.
ELECTROCHIMICA ACTA
(2023)
Article
Construction & Building Technology
Zhenzhen Fang, Wenqi Gao, Hongqi Ai, Meishan Pei, Wenjuan Guo, Luyan Wang
Summary: Polyaspartic acid (PASP) with different molecular weights was used as a retarder for gypsum and its effect on the coagulation, hydration and crystallization process of gypsum was investigated. Results showed that PASP delayed the hydration of gypsum and prolonged the setting time. Among the different molecular weights, PASP with a molecular weight of 4000-5000 exhibited the best performance. Furthermore, PASP prevented the dissolution of gypsum and interacted with Ca2+ ions, leading to the longest setting time of gypsum.
CONSTRUCTION AND BUILDING MATERIALS
(2023)
Article
Biochemistry & Molecular Biology
Priyanka Borah, Airy Sanjeev, Venkata Satish Kumar Mattaparthi
Summary: Parkinson's disease is a common progressive neurodegenerative disorder caused by misfolding and aggregation of alpha-synuclein. Recent research shows that Oleuropein aglycone (OleA) stabilizes the monomeric structure of alpha-synuclein, preventing the formation of toxic aggregates and favoring the growth of stable ones, highlighting a potential therapeutic approach.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2021)
Article
Biochemistry & Molecular Biology
Hangxin Liu, Shuqing Xiang, Haomiao Zhu, Li Li
Summary: The study found that the dynamics of protein-water change at different temperatures and mutation levels affect protein's amplitude fluctuations and hydrogen bond loss. The results also suggest that protein activation is related to the hydrogen bonding between local hydration water and the protein as well as other waters.
Editorial Material
Construction & Building Technology
Xu Luo, Shujun Li, Zhenhai Xu, Zhaoheng Guo, Cheng Liu, Xuemei Chen, Jianming Gao
Summary: Using recycled brick powder (RBP) in blended cement is beneficial for energy saving and emission reduction. The hydration process of blended cement containing RBP significantly affects the mechanical property and durability of concrete. Results show that RBP reduces heat release, promotes cement hydration, and decreases the amount of Ca(OH)2, while also increasing the content of amorphous phase.
JOURNAL OF SUSTAINABLE CEMENT-BASED MATERIALS
(2023)
Article
Chemistry, Multidisciplinary
Hiroshi Nakagawa, Taro Tamada
Summary: Protein hydration is crucial for stability and molecular recognition, with hydrophilic residues being more hydrated than hydrophobic ones. Increasing water content leads to uniform hydration of all residues in the protein, with the number of hydrogen bonds per water molecule approaching 4. The hydrogen bond structure of hydration water in protein crystals remains similar to the tetrahedral structure of bulk water across different hydration levels.
FRONTIERS IN CHEMISTRY
(2021)
Article
Chemistry, Multidisciplinary
Rongfu Zhang, Timothy A. Cross, Xinhua Peng, Riqiang Fu
Summary: Understanding the dynamics and structure of water is crucial in biological systems. Directly probing the interfacial water in hydrated phospholipids is challenging, but a novel solid-state NMR technique was developed to successfully observe two distinct water species in the headgroup region of hydrated lipid bilayers. These findings provide an opportunity to study water dynamics on a millisecond or slower timescale in biomacromolecules.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Biochemistry & Molecular Biology
Brataraj Ghosh, Neelanjana Sengupta
Summary: This study reveals the impact of glucose as a molecular crowder on the solvent environment around protein surfaces in folded and intrinsically disordered states, showing differences in structural responses between the two states and the influence of glucose-induced crowding on hydration layers.
BIOCHEMICAL AND BIOPHYSICAL RESEARCH COMMUNICATIONS
(2021)
Article
Chemistry, Applied
Christian Bernard Bakwo Bassogog, Carine Emilienne Nyobe, Simon Pierre Ngui, Samuel Rene Minka, Martin Alain Mune Mune
Summary: This study found that both heat treatment and protein composition have significant effects on the physicochemical and functional properties of Moringa oleifera seed protein isolate. Changes in processing temperature altered protein conformation, while different protein compositions resulted in changes in properties of the protein isolate.
Article
Thermodynamics
Ce Sun, Jianwei Sun, Dongmin Wang
Summary: The study found that tartaric acid significantly delays the hydration process of NaOH-activated ground-granulated blast-furnace slag cement, primarily through the complexation reaction of aluminum. However, tartaric acid has a minor effect on the hydration products, mainly maintaining the variety of main crystal products and the structure of gel products.
JOURNAL OF THERMAL ANALYSIS AND CALORIMETRY
(2021)
Article
Chemistry, Physical
Tian Liang, Penghui Luo, Zhongyang Mao, Xiaojun Huang, Min Deng, Mingshu Tang
Summary: The addition of hydration temperature rise inhibitors can reduce the risk of temperature cracks, but it may also decrease the early strength of the cement-based material. This study investigates the influence of commercially available hydration temperature rise inhibitors on concrete temperature rise, analyzing their macroscopic performance and microstructure characteristics. The results show that the inhibitors significantly reduce the early compressive strength of concrete, with a greater amount leading to a more obvious decrease in strength. However, as age increases, the influence of the inhibitors on compressive strength gradually decreases.
Article
Chemistry, Physical
Nicolas Cheron, Margaux Naepels, Eva Pluharova, Damien Laage
JOURNAL OF PHYSICAL CHEMISTRY B
(2020)
Article
Chemistry, Physical
Yiwei Zhang, Hilton B. de Aguiar, James T. Hynes, Damien Laage
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2020)
Article
Chemistry, Multidisciplinary
Irene Maffucci, Damien Laage, Fabio Sterpone, Guillaume Stirnemann
CHEMISTRY-A EUROPEAN JOURNAL
(2020)
Article
Chemistry, Physical
Zeke A. Piskulich, Damien Laage, Ward H. Thompson
Summary: The study provides a detailed analysis of the time scales and activation energies associated with spectral diffusion in water molecules. The results show that the longest time scale of spectral diffusion is not directly related to hydrogen-bond exchanges, with the dominant contribution coming from hydrogen-bond rearrangements. The study highlights the complexity of the dynamics involved in hydrogen bonds in isotopically dilute water.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Jean-Francois Olivieri, James T. Hynes, Damien Laage
Summary: The reduction in dielectric constant of water confined within nanometer-sized channels is primarily attributed to long-ranged anisotropic dipole correlations and the excluded-volume effect of low-dielectric confining material, rather than important alignment of interfacial water molecules. The gradual recovery of bulk permittivity is influenced by long-range electrostatics, not structural features.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Article
Chemistry, Physical
Jean-Francois Olivieri, Damien Laage, James T. Hynes
Summary: The study found that electron transfer reactions in aqueous solutions confined between graphene sheets can occur faster than in bulk due to a reduction in solvent reorganization energy at the interface. However, this reduction is attributed to the partial desolvation of ions involved in the electron transfer by the graphene sheet, rather than a reduction in local dielectric constant.
Article
Chemistry, Physical
Zeke A. Piskulich, Damien Laage, Ward H. Thompson
Summary: Recent advancements in the calculation of activation energies have provided new insights into the dynamical time scales of liquid water. This Perspective examines the central role of hydrogen-bond exchanges in the rearrangement of water's hydrogen-bond network, while also discussing the contributions of other motions to dynamical time scales and activation energies. Progress on outstanding challenges such as non-Arrhenius effects and activation volumes is detailed, along with directions for future investigations.
JOURNAL OF PHYSICAL CHEMISTRY A
(2021)
Article
Chemistry, Physical
Axel Gomez, Zeke A. Piskulich, Ward H. Thompson, Damien Laage
Summary: This study investigates the molecular mechanism of water diffusion through molecular dynamics simulations and analytic modeling. The researchers establish a quantitative connection between the water diffusion coefficient and hydrogen-bond jump exchanges, and provide an explanation for the coupling between translational, rotational, and hydrogen-bond dynamics in liquid water.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Chemistry, Multidisciplinary
Miguel de la Puente, Rolf David, Axel Gomez, Damien Laage
Summary: The acidity at the air-water interface decreases compared to the bulk, but is higher below the interface. This has important implications for environmental and biochemical processes.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Physics, Multidisciplinary
Nicolas Bolik-Coulon, Olivier Languin-Cattoen, Diego Carnevale, Milan Zachrdla, Damien Laage, Fabio Sterpone, Guillaume Stirnemann, Fabien Ferrage
Summary: Nuclear magnetic relaxation is commonly used for studying protein dynamics, but the model-free approach falls short when it comes to describing large carbon-13 relaxation datasets in protein side chains. To overcome this limitation, molecular dynamics simulations are employed to design explicit models of motion and solve Fokker-Planck diffusion equations, resulting in improved agreement with relaxation data, mechanistic insight, and a direct linkage to configuration entropy.
PHYSICAL REVIEW LETTERS
(2022)
Article
Chemistry, Multidisciplinary
Miguel de la Puente, Damien Laage
Summary: Acidity is a crucial factor in determining the chemical reactivity of atmospheric aqueous aerosols and water microdroplets used for catalysis. This study combines density functional theory-based molecular simulations with neural networks and analytic models to investigate the acidity of droplets and thin films in the size range from nanometers to micrometers. The results reveal that the acidity is controlled by the properties of the air-water interface as well as the surface-to-volume ratio, and that there are concentration gradients of hydronium and hydroxide ions at the interface. These findings have implications for understanding chemical reactivity in atmospheric aerosols and catalysis in aqueous microdroplets.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Chemistry, Physical
Jean-Francois Olivieri, James T. Hynes, Damien Laage
Summary: The dynamics of water at interfaces between an electrode and an electrolyte play a crucial role in the transportation of redox species and the kinetics of charge transfer reactions. In this study, molecular dynamics simulations were used to investigate the water dynamics at the interface between aqueous NaCl solutions and graphene electrodes, and the effects of ion concentration and electrode potential were examined. The results showed that water dynamics exhibited asymmetric behavior, slowing down at positively charged electrodes and accelerating at negatively charged electrodes. The behavior was mainly determined by the electrode potential at negative potentials, while it was influenced by both ion-water and electrode-water interactions at positive potentials.
FARADAY DISCUSSIONS
(2023)
Article
Chemistry, Medicinal
Obaidur Rahaman, Alessio Gagliardi
JOURNAL OF CHEMICAL INFORMATION AND MODELING
(2020)
Article
Chemistry, Physical
Yiwei Zhang, Guillaume Stirnemann, James T. Hynes, Damien Laage
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2020)
Article
Chemistry, Physical
Axel Gomez, Zeke A. Piskulich, Ward H. Thompson, Damien Laage
Summary: This study uses molecular dynamics simulations and analytical modeling to determine the molecular mechanism of water diffusion, establishing a quantitative relationship between the water diffusion coefficient and hydrogen-bond jump exchanges. It explains the different temperature dependences of dynamics and discusses the implications for water diffusion in supercooled conditions and water transport in complex aqueous systems.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Chemistry, Physical
Sergey Yu. Ketkov, Sheng-Yuan Tzeng, Elena A. Rychagova, Anton N. Lukoyanov, Wen-Bih Tzeng
Summary: Metallocenes, including methylcobaltocene, play important roles in various fields of chemistry. The ionization energy and vibrational structure of (Cp ')(Cp)Co can be influenced by introducing methyl substituents. The mass-analyzed threshold ionization spectrum and DFT calculations provide accurate information about the properties and transformations of (Cp ')(Cp)Co.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Review
Chemistry, Physical
Qifeng Mu, Jian Hu
Summary: Polymer mechanochemistry has experienced a renaissance due to the rapid development of mechanophores and principles governing mechanochemical transduction or material strengthening. It has not only provided fundamental guidelines for converting mechanical energy into chemical output, but also found applications in engineering and smart devices.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Da Hye Yang, Francesco Ricci, Fredrik L. Nordstrom, Na Li
Summary: Through systematic evaluation of the oiling-out behavior of procaine, we identified both stable and metastable liquid-liquid phase separation, and established phase diagrams to assist in rational selection of crystallization strategies.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Vikki Anand Varma, Simmie Jaglan, Mohd Yasir Khan, Sujin B. Babu
Summary: Designing engineering structures like nanocages, shells, and containers through self-assembly of colloids is a challenging problem. This work proposes a simple model for the subunit, which leads to the formation of monodispersed spherical cages or containers. The model with only one control parameter can be used to design cages with the desired radius.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Hainan Jiang, Yaolong He, Xiaolin Li, Zhiyao Jin, Huijie Yu, Dawei Li
Summary: The cycling lifespan and coulombic efficiency of lithium-ion batteries are crucial for high C-rate applications. The Li-ion concentration plays a crucial role in determining the mechanical integrity and structural stability of electrodes. This study focuses on graphite as the working electrode and establishes an experimental system to investigate the mechanical properties of composite graphite electrode at different C-rates. Considering the effect of Li-ion concentration in stress analysis is found to be significant.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Zhiye Wang, Yunchuan Li, Mingjun Sun
Summary: This study investigates the influence of intramolecular pi-pi interactions on the electronic transport capabilities of molecules. By designing and analyzing three pi-conjugated molecules, the researchers observe that different pi-conjugated structures have varying effects on electron transport. The findings provide a theoretical foundation for designing single-molecule electronic devices with multiple electron channels based on intramolecular pi-pi interactions.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Yuandong Xu, Haoyang Feng, Chaoyang Dong, Yuqing Yang, Meng Zhou, Yajun Wei, Hui Guo, Yaqing Wei, Jishan Su, Yingying Ben, Xia Zhang
Summary: Hollow MoS2 cubes and spheres were successfully synthesized using a one-step hydrothermal method with the hard template method. The hollow MoS2 cubes exhibited higher specific capacitance and energy density compared to the hollow MoS2 spheres. The symmetrical supercapacitors assembled with these hollow structures showed good performance and high capacity retention after multiple cycles. These findings suggest that controlling the pore structure and surface characteristics of MoS2 is crucial for enhancing its electrochemical properties.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Ainhoa Oliden-Sanchez, Rebeca Sola-Llano, Joaquin Perez-Pariente, Luis Gomez-Hortiguela, Virginia Martinez-Martinez
Summary: The combination of photoactive molecules and inorganic structures is important for the development of advanced materials in optics. In this study, bulky dyes were successfully encapsulated in a zeolitic framework, resulting in emission throughout the visible spectrum.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Miaomiao Zhang, Cunyuan Pei, Qiqi Xiang, Lintao Liu, Zhongxu Dai, Huijuan Ma, Shibing Ni
Summary: The design of a solid electrolyte interphase (SEI) plays a crucial role in improving the electrochemical performance of anode materials. In this study, lithium difluoro(oxalate)borate (LiDFOB) is used as an electrolyte additive to form a protective SEI film on Li3VO4 (LVO) anodes. The addition of LiDFOB results in a dense, uniform, stable, and LiF-richer SEI, which enhances the Li-ion storage kinetics. The generated SEI also prevents further decomposition of the electrolyte and maintains the morphology of LVO anodes during charge/discharge processes. This work demonstrates the effectiveness of LiDFOB as a multi-functional additive for LiPF6 electrolytes and provides insights into SEI construction for high-performance LVO anodes.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
B. V. Andryushechkin, T. V. Pavlova, V. M. Shevlyuga
Summary: The atomic structure of the Ag(111)-p(4 x 4)-O phase was reexamined and two phases with the same periodicity were discovered. It was demonstrated that the accepted Ag6 model is incompatible with high-resolution oxygen-sensitive STM images.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
S. L. Romo-Avila, D. Marquez-Ruiz, R. A. Guirado-Lopez
Summary: In this study, we used density functional theory (DFT) calculations to investigate the interaction between model graphene oxide (GO) nanostructures and chlorine monoxide ClO. We aimed to understand the role of this highly oxidizing species in breaking C-C bonds and forming significant holes on GO sheets. Our results showed that C-C bonds in a single graphene oxide sheet can be broken through a simple mechanism involving the dissociation of two chemically attached ClO molecules. The formation of carbonyl groups and holes on the GO surface was also observed. This study provides important insights into the degradation of carbon nanotubes and the stability of GO during the myeloperoxidase (MPO) catalytic cycle.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Alberto Garcia-Fernandez, Birgit Kammlander, Stefania Riva, Hakan Rensmo, Ute B. Cappel
Summary: In this study, the X-ray stability of five different lead halide perovskite compositions (MAPbI3, MAPbCl3, MAPbBr3, FAPbBr3, CsPbBr3) was investigated using photoelectron spectroscopy. Different degradation mechanisms and resistance to X-ray were observed depending on the crystal composition. Overall, perovskite compositions based on the MA+ cation were found to be less stable than those based on FA+ or Cs+. Metallic lead formation was most easily observed in the chloride perovskite, followed by bromide, and very little in MAPbI3. Multiple degradation processes were identified for the bromide compositions, including ion migration, formation of volatile and solid products, as well as metallic lead. CsBr was formed as a solid degradation product on the surface of CsPbBr3.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Timofei Rostilov, Vadim Ziborov, Alexander Dolgoborodov, Mikhail Kuskov
Summary: The shock-loading behavior of nanomaterials is investigated in this study. It is found that shock compaction waves exhibit a distinct two-step structure, with the formation of faster precursor waves that travel ahead of the main compaction waves. The complexity of the shock Hugoniot curve of the tested nanomaterial is described, and the effect of initial porosity on the compressed states is demonstrated.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Sergey S. Nikitin, Alexander D. Koryakov, Elizaveta A. Antipinskaya, Alexey A. Markov, Mikhail V. Patrakeev
Summary: The stability of La1/3Sr2/3Fe1-xMnxO3-delta, a perovskite-type oxide, under reducing conditions is dependent on the manganese content. Increasing the manganese content leads to a decrease in stability. The behavior of iron and manganese in the oxide shows distinct differences, which can be attributed to the difference in the enthalpy of oxidation reactions. Additionally, the change in the La/Sr ratio affects the concentration of iron and manganese ions.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Mosayeb Naseri, Shirin Amirian, Mehrdad Faraji, Mohammad Abdur Rashid, Maicon Pierre Lourenco, Venkataraman Thangadurai, D. R. Salahub
Summary: Inspired by the successful transfer of freestanding ultrathin films of SrTiO3 and BiFeO3, this study assessed the structural stability and investigated the electronic, optical, and thermoelectric properties of a group of two-dimensional perovskite-type materials called perovskenes. The findings revealed that these materials are wide bandgap semiconductors with potential application in UV shielding. Moreover, they exhibit better electrical and thermal conductivity at high temperatures, enabling efficient power generation in thermoelectric devices.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
