☆ 4.8 Letter

Spontaneous Formation of Hydrogen Peroxide in Water Microdroplets

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2022)

相关参考文献

注意：仅列出部分参考文献，下载原文获取全部文献信息。

Article Chemistry, Multidisciplinary

On the formation of hydrogen peroxide in water microdroplets

Adair Gallo et al.

Summary: Recent research on the formation of hydrogen peroxide (H2O2) in water microdroplets has attracted significant attention. The presence of ozone (O-3) in the air has been found to have the most significant impact on H2O2 formation in these water microdroplets. Increased gas-liquid surface area facilitates the conversion of O-3 into H2O2.

CHEMICAL SCIENCE (2022)

添加到收藏夹

Article Multidisciplinary Sciences

Can electric fields drive chemistry for an aqueous microdroplet?

Hongxia Hao et al.

Summary: Reaction rates of common organic reactions can significantly increase by several orders of magnitude in aqueous microdroplets compared to bulk solution. However, the reasons for this rate acceleration are still poorly understood. By studying the electric field distributions at the air-water interface, it has been found that the electric field alignments along free O-H bonds at the surface are on average around 16 MV/cm larger than those in the interior of the water droplet. This difference in electric field distribution may contribute to the enhanced surface reactivity observed in microdroplets.

NATURE COMMUNICATIONS (2022)

添加到收藏夹

Article Biochemical Research Methods

Spontaneous Oxidation of Aromatic Sulfones to Sulfonic Acids in Microdroplets

Lingqi Qiu et al.

Summary: This study reports the accelerated oxidation of aromatic sulfones in microdroplets, which shows a high reaction rate and regioselectivity. Experimental data suggest that the water radical cation derived from traces of water in the solvent acts as the oxidant.

JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY (2022)

添加到收藏夹

Article Multidisciplinary Sciences

Sprayed water microdroplets containing dissolved pyridine spontaneously generate pyridyl anions

Lingling Zhao et al.

Summary: This study reveals that the formation of the anion of pyridine in water microdroplets provides a green chemistry approach for synthesizing value-added chemicals.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2022)

添加到收藏夹

Editorial Material Multidisciplinary Sciences

Electric buzz in a glass of pure water

Dor Ben-Amotz

SCIENCE (2022)

添加到收藏夹

Article Chemistry, Physical

Structural and dynamic properties of solvated hydroxide and hydronium ions in water from ab initio modeling

Renxi Liu et al.

Summary: This study investigates the solvated hydroxide and hydronium ions in water using AIMD simulations with the SCAN functional and compares the results to those obtained with the PBE0-TS functional. We find that the SCAN functional provides a reliable choice for describing the structure and dynamics of these water ions, and that hydroxide and hydronium exhibit significantly different patterns of proton transfer and diffusion. This research is important for understanding the behavior of ions in water.

JOURNAL OF CHEMICAL PHYSICS (2022)

添加到收藏夹

Article Biochemical Research Methods

Reaction acceleration at air-solution interfaces: Anisotropic rate constants for Katritzky transamination

Yangjie Li et al.

Summary: By studying the Katritzky transamination in levitated Leidenfrost droplets using mass spectrometry, it was found that the reaction rate in the surface region is significantly higher than in the interior, consistent with observations in bulk solutions. The differences in reaction rates observed with three pyrylium reagents with varying surface activity suggest that reactions with surface-active reactants are subject to greater acceleration, especially in systems with higher surface-to-volume ratios. These results highlight the crucial role of air-solution interfaces in accelerating Katritzky reactions, indicating that limited solvation at the interface may contribute to the increased rate constant of the reactions.

JOURNAL OF MASS SPECTROMETRY (2021)

添加到收藏夹

Article Chemistry, Physical

The Air-Water Interface of Water Microdroplets Formed by Ultrasonication or Condensation Does Not Produce H2O2

Nayara H. Musskopf et al.

Summary: Recent research has shown that using ultrasonic humidifiers can result in higher concentrations of H2O2 in condensed water microdroplets, while condensing water droplets through heating processes lead to lower levels of H2O2 production.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2021)

添加到收藏夹

Article Chemistry, Physical

Recent Advances for Improving the Accuracy, Transferability, and Efficiency of Reactive Force Fields

Itai Leven et al.

Summary: This perspective summarizes recent efforts to improve the performance of reactive force fields, focusing on the ReaxFF model. Recent advances in improving accuracy include reformulating charge equilibration schemes, accounting for explicit electrons, and addressing energy conservation issues. Enhancements in transferability involve explicit treatment of electrons and hybrid simulations, while efforts to address computational cost are seen in extended Lagrangian schemes and software performance improvements in LAMMPS.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2021)

添加到收藏夹

Article Chemistry, Multidisciplinary

Proton Traffic Jam: Effect of Nanoconfinement and Acid Concentration on Proton Hopping Mechanism

Ellen M. Adams et al.

Summary: The study found that under specific conditions, solvated proton complexes form in nanometer-sized micelles, and the transition mechanism shifts from Grotthuss forward shuttling to local oscillatory hopping. This is due to the preference of ions to adsorb to the micelle interface and the acid concentration effect.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2021)

添加到收藏夹

Article Chemistry, Medicinal

Protein C-GeM: A Coarse-Grained Electron Model for Fast and Accurate Protein Electrostatics Prediction

Xingyi Guan et al.

Summary: In this study, various charge partitioning schemes were compared to describe the ESP for protein systems, with the C-GeM model found to be as accurate as ab initio methods but significantly more computationally efficient.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2021)

添加到收藏夹

Article Chemistry, Physical

Hidden Hemibonding in the Aqueous Hydroxyl Radical

Bhaskar Rana et al.

Summary: Research shows the existence of a hemibond in (OH)-O-center dot(aq), which is partially obscured by hydrogen bonds. Computational simulations are in good agreement with experimental results, indicating the significant role of hemibond-like configurations in spectroscopy.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2021)

添加到收藏夹

Article Chemistry, Multidisciplinary

Probing Interfacial Effects on Ionization Energies: The Surprising Banality of Anion-Water Hydrogen Bonding at the Air/Water Interface

Suranjan K. Paul et al.

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)

添加到收藏夹

Article Chemistry, Physical

Structure and solvation dynamics of the hydroxide ion in ice-like water clusters: a CCSD(T) and car-parrinello molecular dynamics study

Kono H. Lemke

Summary: By utilizing MP2, CCSD(T) electronic structure theory and ab initio molecular dynamics simulations, this study investigates the structure and dynamics of OH-(H2O)(n) clusters. The results demonstrate the behavior of hydroxide ions within the clusters at different temperatures, shedding light on the solvation dynamics and vibrational spectra. The findings provide insights into the interaction between hydroxide ions and water clusters, with implications for interpreting experimental data and understanding solvation processes.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2021)

添加到收藏夹

Article Chemistry, Multidisciplinary

Nature of Excess Hydrated Proton at the Water-Air Interface

Sudipta Das et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2020)

添加到收藏夹

Article Chemistry, Physical

A Reactive Force Field with Coarse-Grained Electrons for Liquid Water

Itai Leven et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2020)

添加到收藏夹

Article Chemistry, Physical

Strong Electric Field Observed at the Interface of Aqueous Microdroplets

Hanqing Xiong et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2020)

添加到收藏夹

Article Multidisciplinary Sciences

Condensing water vapor to droplets generates hydrogen peroxide

Jae Kyoo Lee et al.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2020)

添加到收藏夹

Article Multidisciplinary Sciences

The corona of a surface bubble promotes electrochemical reactions

Yan B. Vogel et al.

NATURE COMMUNICATIONS (2020)

添加到收藏夹

Article Chemistry, Physical

Chloride ions as integral parts of hydrogen bonded networks in aqueous salt solutions: the appearance of solvent separated anion pairs

Ildiko Pethes et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2020)

添加到收藏夹

Article Chemistry, Physical

Ionization energies in solution with the QM:QM approach

Zsuzsanna Toth et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2020)

添加到收藏夹

Article Multidisciplinary Sciences

Spontaneous generation of hydrogen peroxide from aqueous microdroplets

Jae Kyoo Lee et al.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2019)

添加到收藏夹

Article Multidisciplinary Sciences

Binding energy of solvated electrons and retrieval of true UV photoelectron spectra of liquids

Junichi Nishitani et al.

SCIENCE ADVANCES (2019)

添加到收藏夹

Article Chemistry, Multidisciplinary

The Surface Activity of the Hydrated Proton Is Substantially Higher than That of the Hydroxide Ion

Sudipta Das et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2019)

添加到收藏夹

Article Chemistry, Physical

C-GeM: Coarse-Grained Electron Model for Predicting the Electrostatic Potential in Molecules

Itai Leven et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2019)

添加到收藏夹

Article Chemistry, Physical

Quantum chemistry in arbitrary dielectric environments: Theory and implementation of nonequilibrium Poisson boundary conditions and application to compute vertical ionization energies at the air/water interface

Marc P. Coons et al.

JOURNAL OF CHEMICAL PHYSICS (2018)

添加到收藏夹

Review Biochemistry & Molecular Biology

Ultrafast Chemistry of Water Radical Cation, H2O•+, in Aqueous Solutions

Jun Ma et al.

MOLECULES (2018)

添加到收藏夹

Article Chemistry, Physical

Benchmark Electronic Structure Calculations for H3O+(H2O)(n), n=0-5, Clusters and Tests of an Existing 1,2,3-Body Potential Energy Surface with a New 4-Body Correction

Joseph P. Heindel et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)

添加到收藏夹

Article Chemistry, Multidisciplinary

Tinker-OpenMM: Absolute and Relative Alchemical Free Energies using AMOEBA on GPUs

Matthew Harger et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2017)

添加到收藏夹

Article Multidisciplinary Sciences

Genuine binding energy of the hydrated electron

David Luckhaus et al.

SCIENCE ADVANCES (2017)

添加到收藏夹

Review Chemistry, Multidisciplinary

Organic Reactions in Microdroplets: Reaction Acceleration Revealed by Mass Spectrometry

Xin Yan et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2016)

添加到收藏夹

Article Chemistry, Physical

An accurate and efficient computational protocol for obtaining the complete basis set limits of the binding energies of water clusters at the MP2 and CCSD(T) levels of theory: Application to (H2O)m, m=2-6, 8, 11, 16, and 17

Evangelos Miliordos et al.

JOURNAL OF CHEMICAL PHYSICS (2015)

添加到收藏夹

Article Chemistry, Physical

Revised Parameters for the AMOEBA Polarizable Atomic Multipole Water Model

Marie L. Laury et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2015)

添加到收藏夹

Article Chemistry, Physical

Optimal geometries and harmonic vibrational frequencies of the global minima of water clusters (H2O)n, n=2-6, and several hexamer local minima at the CCSD(T) level of theory

Evangelos Miliordos et al.

JOURNAL OF CHEMICAL PHYSICS (2013)

添加到收藏夹

Article Chemistry, Multidisciplinary

Dynamics and structural changes of small water clusters on ionization

Han Myoung Lee et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2013)

添加到收藏夹

Article Chemistry, Physical

Hemibonding between Hydroxyl Radical and Water

Daniel M. Chipman

JOURNAL OF PHYSICAL CHEMISTRY A (2011)

添加到收藏夹

Article Chemistry, Physical

Effect of Solvation on the Vertical Ionization Energy of Thymine: From Microhydration to Bulk

Debashree Ghosh et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2011)

添加到收藏夹

Article Chemistry, Physical

A one-electron model for the aqueous electron that includes many-body electron-water polarization: Bulk equilibrium structure, vertical electron binding energy, and optical absorption spectrum

Leif D. Jacobson et al.

JOURNAL OF CHEMICAL PHYSICS (2010)

添加到收藏夹

Article Chemistry, Physical

Vertical Ionization Potentials of Nucleobases in a Fully Solvated DNA Environment

Emilie Cauet et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2010)

添加到收藏夹

Article Chemistry, Physical

Instantaneous Liquid Interfaces

Adam P. Willard et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2010)

添加到收藏夹

Article Chemistry, Physical

Behavior of hydroxide at the water/vapor interface

Bernd Winter et al.

CHEMICAL PHYSICS LETTERS (2009)

添加到收藏夹

Article Chemistry, Multidisciplinary

PACKMOL: A Package for Building Initial Configurations for Molecular Dynamics Simulations

L. Martinez et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2009)

添加到收藏夹

Article Chemistry, Physical

Photoelectron spectra of hydrated electron clustersvs.cluster size: connecting to bulk

James V. Coe et al.

INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY (2008)

添加到收藏夹

Review Chemistry, Physical

Hydrogen bonding definitions and dynamics in liquid water

R. Kumar et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

添加到收藏夹

Article Chemistry, Physical

Molecular dynamics simulations of atmospheric oxidants at the air-water interface:: Solvation and accommodation of OH and O3

J Vieceli et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2005)

添加到收藏夹

Article Chemistry, Multidisciplinary

Hydroxyl radical at the air-water interface

M Roeselová et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2004)

添加到收藏夹

Review Chemistry, Physical

Polarizable atomic multipole water model for molecular mechanics simulation

PY Ren et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2003)

添加到收藏夹

Review Chemistry, Multidisciplinary

Atomic and molecular electron affinities: Photoelectron experiments and theoretical computations

JC Rienstra-Kiracofe et al.

CHEMICAL REVIEWS (2002)

添加到收藏夹

Article Chemistry, Physical

Ionization and excitation yields in liquid water due to the primary irradiation: Relationship of radiolysis with far UV-photolysis

A Mozumder

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2002)

添加到收藏夹

© Peeref 2019-2024. All rights reserved.