Article
Multidisciplinary Sciences
Mailis Lounasvuori, Yangyunli Sun, Tyler S. Mathis, Ljiljana Puskar, Ulrich Schade, De-En Jiang, Yury Gogotsi, Tristan Petit
Summary: This study investigates the hydration structure of protons intercalated in Ti3C2Tx MXene layers and finds that it differs from protons in bulk water. This finding has important implications for characterizing chemical species in energy storage and conversion applications.
NATURE COMMUNICATIONS
(2023)
Article
Spectroscopy
Kazuki Inoue, Masanari Okuno
Summary: Hyper-Raman spectra of concentrated hydrochloric acid solutions were reported for the first time. The spectra reflected the presence of chloride anions solvated in water. Unlike infrared spectroscopy, the Hyper-Raman spectra were insensitive to excess protons in water and did not show any signature of a proton continuum or shoulders on the bending mode of H2O. Additionally, a sharp Hyper-Raman signal at around 500 cm(-1) was observed in the 532 nm excited spectra, indicating a photochemical reaction.
JOURNAL OF RAMAN SPECTROSCOPY
(2022)
Article
Physics, Multidisciplinary
T. N. Wistisen, C. H. Keitel, A. Di Piazza
Summary: The study investigates the process of turning a proton into a neutron, positron and electron-neutrino in a strong electromagnetic field, revealing that the suppression of this process diminishes when the field strength exceeds a certain threshold, leading to a shorter proton lifetime. Although it is possible to observe this phenomenon in a laboratory setting using ultra-intense lasers and high-energy proton beams, it will be very challenging to do so in the near future.
NEW JOURNAL OF PHYSICS
(2021)
Article
Chemistry, Physical
Xuejiao Li, Lei Zhang, Liuming Yan, Meilin Liu, Zhongfeng Tang
Summary: In this study, reactive molecular dynamics simulations were used to investigate the defect structures and ion transport mechanism of yttrium-doped barium zirconate (BZY) electrolyte. The study found that a slightly elongated O-O distance in the hydrated system promotes proton hopping and the weak interaction between dopants and protons facilitates proton diffusion in the dislocation system. The dopant concentration and proton concentration were identified as important factors affecting proton conduction.
ACS APPLIED ENERGY MATERIALS
(2022)
Article
Polymer Science
Yuhui Chen, Mo Yang, Joseph B. Schlenoff
Summary: The spontaneous association of oppositely charged natural or synthetic polyelectrolytes in solution has led to the formation of polyelectrolyte complexes (PECs) with a wide range of properties and morphologies, including glassy phases. The glass transition temperature, T-g, of PECs was found to be weakly correlated with the water volume fraction, phi(H2O,PEC), but strongly correlated with the fractional free volume as estimated by time-temperature superposition of linear viscoelastic responses.
Article
Spectroscopy
Pei-Rong Chen, Li-Kang Chu
Summary: In this study, the hydrates of glyoxal were investigated using infrared absorption spectrometry. The results showed that at low concentrations, glyoxal mainly exists as monomeric dihydrate. These findings provide suitable detection windows for further research on the roles of glyoxal and its hydrates in atmospheric and aerosol chemistry, as well as the relevant reaction kinetics.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2024)
Article
Engineering, Environmental
Feng Li, Weidong Gu, Shanshan Gong, Wenrui Zhou, Sheldon. Q. Shi, Qiang Gao, Zhen Fang, Jianzhang Li
Summary: A superior underwater adhesive is developed by adding thioctic acid and epoxy connector to a commercial biopolymer system. This adhesive exhibits strong and durable adhesion underwater, and is tolerant to various harsh environments.
CHEMICAL ENGINEERING JOURNAL
(2023)
Article
Chemistry, Physical
Christina Efthymiou, L. Magnus Bergstrom, Jannik Nedergaard Pedersen, Jan Skov Pedersen, Per Hansson
Summary: Through experiments, it was found that common amphiphilic drug molecules form small micelles during self-assembly, with micelle size reaching a maximum at a certain concentration and slightly decreasing at higher concentrations. An increase in drug concentration and decrease in pH lead to an increase in micelle charge, and the aggregation behavior of all studied drugs resembles that of conventional surfactants.
JOURNAL OF COLLOID AND INTERFACE SCIENCE
(2021)
Article
Engineering, Environmental
Jizhou Zhao, Peng Lu, Tengteng He, Qinghua Zhang, Jing Huang, Yan Liu, Xiaohong Zhao, Yun Wang, Zhirong Liu, Dingzhong Yuan
Summary: The recovery of uranium from strong acid media is a challenge due to the poor structural stability and low uranium adsorption performance of magnetic nanomaterials. In this study, a core-shell magnetic nanocomposite Fe3O4@SiO2/P (MBA-VPA) was fabricated to address these issues. The sorbent exhibited a record-breaking maximum adsorption capacity of 262.5 mg g-1 and excellent selectivity for uranium in the presence of multi-ions. Additionally, the sorbent showed excellent acidic resistance and could be magnetically recovered and reused multiple times.
CHEMICAL ENGINEERING JOURNAL
(2023)
Article
Chemistry, Physical
Liyan Liu, Fujia Wang, Xinyi Liu, Lide Guo, Xiujun Gao, Hongge Tan
Summary: This study investigates the self-assembly behaviors of diblock polyelectrolytes (PEs) in trivalent salt solutions using molecular dynamics simulations. The electrostatic correlation between PE chains and trivalent counterions is found to show a non-monotonic dependence on salt content. Different supra-micellar structures, including one-dimensional chain-like and two-dimensional planar network structures, are formed at different concentrations of PEs and are confirmed by experiments.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Polymer Science
Theiophile Pelras, Andras Eisenga, Gabor Ersek, Aldo Altomare, Giuseppe Portale, Marleen Kamperman, Katja Loos
Summary: Despite advancements in polymerization techniques, the synthesis of functional macromolecules can still be time-consuming, especially when incompatible chemistries are involved. In this study, one-pot synthesis of strong anionic/charge-neutral block copolymers is explored using a three-step process involving macroinitiator synthesis, chain extension through photomediated atom transfer radical polymerization, and in situ deprotection. The resulting block copolymers exhibit self-assembly properties in aqueous media and can be produced easily, demonstrating versatility in producing strong polymer amphiphiles.
Article
Polymer Science
Yoko Mizoue, Ema Onodera, Kazutoshi Haraguchi, Shin-ichi Yusa
Summary: Poly(2-methoxyethyl acrylate) (PMEA) and poly(ethylene oxide) (PEO) have protein-antifouling properties and blood compatibility. ABA triblock copolymers were prepared using single-electron transfer-living radical polymerization (SET-LRP) with a bifunctional PEO macroinitiator. These copolymers formed flower-shaped micelles with hydrophobic core and hydrophilic loop shells. The size and aggregation number of the micelles were independent of the polymerization degree of the hydrophobic block.
Article
Chemistry, Multidisciplinary
Jihyun Kim, J. Tassilo Grun, Mihajlo Novakovic, Eriks Kupce, Rina Rosenzweig, Lucio Frydman
Summary: This paper discusses a new cross polarization (CP) strategy that combines frequency-swept and phase-modulated pulses to improve the efficiency of N-15 transfers. Theoretical analysis and experimental results demonstrate that this new strategy outperforms current options on urea, amino acids, and intrinsically disordered proteins.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Engineering, Environmental
Luciano Bernardo Jose, Ana Claudia Queiroz Ladeira
Summary: This study focuses on using ion exchange process to recover and separate rare earth elements (REE) from acid mine effluent, achieving successful fractionation with NH(4)EDTA and an overall recovery rate of 83%.LEWATIT (R) MDS 200H resin has shown effectiveness in recovering and fractionating REE, demonstrating the capability to separate heavy REE from light REE and metal impurities, with promising results.
JOURNAL OF WATER PROCESS ENGINEERING
(2021)
Article
Chemistry, Medicinal
Chloe Hu, Jose G. Napolitanoa, Shengli Ma, Frank Hrovat, Mark Ragains, David Russell, Aadithya Kannan, Ian Shieh, Dennis Leung, Ajit S. Narang
Summary: This study investigated the inconsistent precipitation of a model drug, GNE-01, in aqueous solutions. The results showed that the drug self-associated in solution at slightly acidic pH values and the presence of polyionic excipients strengthened this self-association, leading to the formation of drug-excipient complexes and precipitation.
JOURNAL OF PHARMACEUTICAL SCIENCES
(2022)
Article
Chemistry, Physical
Kai-Yang Leong, Feng Wang
JOURNAL OF CHEMICAL PHYSICS
(2019)
Article
Chemistry, Physical
Lin Zhuang, Rui Wang, Gerrick E. Lindberg, Hongyi Hu, Xin-Zheng Li, Feng Wang
JOURNAL OF PHYSICAL CHEMISTRY B
(2019)
Article
Chemistry, Physical
T. Ryan Rogers, Feng Wang
JOURNAL OF PHYSICAL CHEMISTRY B
(2020)
Article
Physics, Multidisciplinary
Ralph Chamberlin, Vladimiro Mujica, Sergei Izvekov, James P. Larentzos
PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS
(2020)
Article
Chemistry, Physical
Cameron C. Crane, Ryan H. Manso, Jun Li, Mourad Benamara, Jing Tao, Yimei Zhu, Feng Wang, Jingyi Chen
JOURNAL OF PHYSICAL CHEMISTRY C
(2020)
Article
Chemistry, Multidisciplinary
Preeti Pandey, Ulrich H. E. Hansmann, Feng Wang
Article
Chemistry, Physical
T. Ryan Rogers, Feng Wang
JOURNAL OF CHEMICAL PHYSICS
(2020)
Article
Chemistry, Physical
Dong Zheng, Ying Yuan, Feng Wang
Summary: Force fields for seven small solute molecules were created using the AFM method with good agreement between predicted and experimental hydration free energies, except for 1,4-butanediol. Further investigation suggested that LMP2 may not be accurate for computing HFEs for alcohols with AFM. Other properties like enthalpy of hydration, diffusion constants, and vibrational spectra were also computed using the developed force fields.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Ying Yuan, Zhonghua Ma, Feng Wang
Summary: A new force field AFM2020 has been developed using the adaptive force matching method for simulating hydrated alanine polypeptides, showing better accuracy compared to other models. The force field predicts different conformations for Ala(7), with a higher helical population than previous estimates based on the same experimental data. Gas-phase simulations suggest that the force field developed from AFM solution-phase data may produce a reasonable conformation distribution in the absence of hydration water, such as the interior of a protein.
JOURNAL OF PHYSICAL CHEMISTRY B
(2021)
Article
Chemistry, Physical
Ariel Rogers, Isabelle I. Niyonshuti, Alice Cai, Feng Wang, Mourad Benamara, Jingyi Chen, Yong Wang
Summary: The study focuses on the kinetics of laser-induced nanowelding of silver nanoparticles (AgNPs), with an observation that laser illumination leads to the formation of higher-order structures of AgNPs. An analytical model based on simple polymerization was developed to predict and understand the dynamics, and experimental verification was conducted by varying laser power and AgNP concentration. The merging of assemblies and diffusion-limited kinetics of laser-induced assembling were taken into account for improved modeling, and the asynchronous blinking behaviors of different regions within formed structures were observed.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Chemistry, Physical
Ying Yuan, Feng Wang
Summary: This study tested the performance of three DFT exchange-correlation functionals in predicting conformational distributions of a hydrated glycine peptide, with B3LYP showing better accuracy than BP86 and PBE. The study also introduced the AFM2021 model, demonstrating the potential of using DFT as a reference for developing force fields for proteinogenic peptides.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Dong Zheng, Ying Yuan, Feng Wang
Summary: A new fragmentation approach called SORForM is introduced for efficient computation of quantum mechanical forces for large molecules. The method is validated in the framework of AFM and used to develop solute models in water. The performance of the method is confirmed and compared with experimental results.
JOURNAL OF PHYSICAL CHEMISTRY A
(2022)
Article
Chemistry, Physical
Raymond Weldon, Feng Wang
Summary: This study investigates two methods to convert flexible models into rigid models. The rigid model can be created based on the Model's Geometry (MG) without molecular interaction or the ensemble averaged geometry (EG) under specific thermodynamic conditions. While the MG model is more straightforward, it has relatively poor performance compared to the EG model, which behaves similarly to the corresponding flexible model (FL model) and agrees better with experiments. The difference between the EG and FL models is mainly due to flexibility, and the MG and EG models have different dipole moments in the condensed phase.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Ying Yuan, Feng Wang
Summary: The physical driving forces behind the secondary structure preferences of hydrated alanine peptide are investigated using B3LYP-D3(BJ) and adaptive force matching (AFM) methods. The AFM model accurately reproduces the experimental results of nuclear magnetic resonance scalar coupling constants, providing insights into the underlying physical driving forces. DFT calculations, with and without the Conductor-like Screening Model (COSMO), reveal that solvent polarization due to dipole cooperativity stabilizes the alpha helix, while the finite size of water molecules frustrates the polarization stabilization for the near-planar trapezoid formed by adjacent amide groups in the beta strand.
JOURNAL OF PHYSICAL CHEMISTRY B
(2023)
Article
Chemistry, Physical
Dong Zheng, Feng Wang
Summary: This study mapped potential energy surfaces for eight solutes in dilute aqueous solutions into pairwise additive force field expressions using the AFM method at the B3LYP-D3-(BJ) level. By force matching B3LYP-D3-(BJ), the predictions from the models showed good agreement with experimental data, providing confidence on the quality of producing potential energy surfaces for thermodynamic property calculations. Accurate computational predictions could potentially validate experimental measurements in cases where measurements from different sources do not agree.
ACS PHYSICAL CHEMISTRY AU
(2021)