4.6 Article

Structural evolution of water-in-propylene carbonate mixtures revealed by polarized Raman spectroscopy and molecular dynamics

Related references

Note: Only part of the references are listed.
Article Chemistry, Physical

Electrical conductivity and refractive index of binary ionic liquid mixtures with diethyl carbonate, dimethyl carbonate and propylene carbonate

Jian Wang et al.

Summary: Four imidazolium-type ionic liquids (ILs) were synthesized and used to prepare binary mixtures with organic solvents. The electrical conductivity and refractive index of the mixtures were measured and analyzed. The dependence of conductivities and refractive indexes on concentration and temperature was studied using empirical equations. The effects of introducing different groups into the ILs on their properties were discussed.

JOURNAL OF MOLECULAR LIQUIDS (2023)

Article Chemistry, Physical

Using Raman Spectroscopy and Molecular Dynamics to Study Conformation Changes of Sodium Lauryl Ether Sulfate Molecules

Rachel L. Hendrikse et al.

Summary: A study using Raman spectroscopy and molecular dynamics (MD) simulations was conducted to investigate alkyl ethoxysulfate (AES) surfactants at different concentrations. The results showed that the conformational changes observed in MD simulations were in agreement with those obtained through Raman spectroscopy. It was found that the relative number of trans conformations increased with increasing concentration, revealing the relationship between phase structure and molecular conformation. This study has important implications for using MD to analyze the conformational behavior of other surfactants that are difficult to study experimentally using spectroscopy methods.

JOURNAL OF PHYSICAL CHEMISTRY B (2023)

Article Chemistry, Physical

Hydrogen bonding of nanoconfined water in ionic liquids

Hiroshi Abe et al.

Summary: This study investigates the hydrogen bonding state of alkyl-3-methylimidazolium nitrate-D2O and finds that the hydrogen bonding state of the water pocket remains unchanged under different concentrations, and the hydrogen/deuteron exchange reaction is observed only under specific conditions.

JOURNAL OF MOLECULAR LIQUIDS (2022)

Article Chemistry, Physical

Rapid water dynamics structures the OH-stretching spectra of solitary water in ionic liquids and dipolar solvents

Sourav Palchowdhury et al.

Summary: In this study, infrared spectroscopy and classical molecular dynamics simulations were used to investigate the solvation and dynamics of solitary water in ionic liquids and dipolar solvents. The simulations confirmed that solitary water typically forms two hydrogen bonds with distinct solvent molecules, resulting in the primary peaks observed in the OH spectra. Additionally, the simulations showed that asymmetric solvation states, where only one OH group forms a hydrogen bond, are present in significant concentrations in all simulated systems. The results provide semi-quantitative agreement with experimental observations and highlight the importance of rapid water motions in narrowing the spectral features.

JOURNAL OF CHEMICAL PHYSICS (2022)

Article Chemistry, Physical

OH Stretching and Libration Bands of Solitary Water in Ionic Liquids and Dipolar Solvents Share a Single Dependence on Solvent Polarity

Kallol Mukherjee et al.

Summary: Ionic liquids are a class of emerging materials with important applications. This study used infrared spectroscopy and calculations to characterize dilute water in ionic liquids. The presence of asymmetrically solvated water was found, and the spectra showed similar trends in ionic liquids and dipolar solvents.

JOURNAL OF PHYSICAL CHEMISTRY B (2022)

Review Chemistry, Physical

Structure and dynamics of nanoconfined water and aqueous solutions

Horacio R. Corti et al.

Summary: This review discusses recent progress on the structure, thermodynamic, reactivity, and dynamics of water and aqueous systems confined within different types of nanopores, synthetic and biological. It highlights how interactions with confining surfaces alter the behavior of water and solutes, and the potential applications of man-made nanopores in areas such as water purification and energy storage, as well as the importance of natural nanopores in biological functions. Exciting experimental and molecular simulations advances in this field are also critically examined.

EUROPEAN PHYSICAL JOURNAL E (2021)

Article Chemistry, Physical

Role of Hydration in Magnesium versus Calcium Ion Pairing with Carboxylate: Solution and the Aqueous Interface

Maria G. Vazquez de Vasquez et al.

Summary: The study compared binding information from infrared reflection-absorption and Raman spectra, revealing that calcium directly binds to carboxylate groups, while magnesium tends to form solvent-shared ion pairs. Hydration effects play a crucial role in the binding process of metal cations with carboxylates.

JOURNAL OF PHYSICAL CHEMISTRY B (2021)

Article Chemistry, Physical

Simulations of the IR and Raman spectra of water confined in amorphous silica slit pores

Hasini S. Senanayake et al.

Summary: Water in nano-scale confining environments plays a crucial role in various biological, material, and geological systems, leading to significant changes in its structure and dynamics. Vibrational spectroscopy has emerged as a powerful tool for studying these alterations, with a focus on understanding the connection between spectroscopic features and molecular-level details. Molecular dynamics simulations were used in this study to investigate the linear infrared and Raman spectra of isotopically dilute HOD in D2O confined in hydroxylated amorphous silica slit pores. The confinement effect primarily results in a blueshift in the frequency of OH groups donating a hydrogen bond to the silica surface, showcasing the weaker hydrogen-bond accepting properties of silica oxygens compared to water molecules.

JOURNAL OF CHEMICAL PHYSICS (2021)

Article Chemistry, Physical

Laser diagnostics of reverse microemulsions: Influence of the size and shape of reverse micelles on the Raman spectrum on the example of water/AOT/cyclohexane system

Ivan Plastinin et al.

Summary: This study investigated the influence of the size and shape of reverse micelles in water/AOT-Naicyclohexane microemulsions on the vibrational spectral characteristics using Raman laser spectroscopy and dynamic light scattering. The sensitivity of OH and SO spectral bands to the self-organization of surfactants in microemulsions was established, proposing a method to determine the size of reverse micelles with high accuracy. The developed method is applicable to microemulsions with different compositions.

JOURNAL OF MOLECULAR LIQUIDS (2021)

Article Chemistry, Physical

Elucidating the mechanism behind the infrared spectral features and dynamics observed in the carbonyl stretch region of organic carbonates interacting with lithium ions

Kristen D. Fulfer et al.

Summary: Ultrafast infrared spectroscopy is a valuable tool for studying structure and dynamics in solution, particularly in investigating molecular interactions and motions of lithium salts in organic carbonates. By using linear and nonlinear spectroscopic tools, as well as a co-solvent dilution strategy, researchers have identified changes in spectral features in the carbonyl stretching region. These experimental findings strongly support vibrational energy transfer as the mechanism behind off-diagonal features in 2DIR spectra of solutions of lithium salt in organic carbonates.

JOURNAL OF CHEMICAL PHYSICS (2021)

Article Chemistry, Physical

Simulation Meets Experiment: Unraveling the Properties of Water in Metal-Organic Frameworks through Vibrational Spectroscopy

Kelly M. Hunter et al.

Summary: In this study, the structure and dynamics of water confined in ZIF-90 were characterized using experimental and computational infrared spectroscopy, shedding light on the interactions between water molecules and the framework. The experimental IR spectrum of D2O in ZIF-90 displayed a blue-shifted OD-stretch band, indicating a preference for interaction with the carbonyl groups of the framework. Computational spectroscopy was shown to be useful in gaining insights into framework-water interactions and understanding the water adsorption capacity of MOFs.

JOURNAL OF PHYSICAL CHEMISTRY C (2021)

Article Chemistry, Physical

Confirmation of local water structure confined in ionic liquids using H/D exchange

Yukihiro Yoshimura et al.

JOURNAL OF MOLECULAR LIQUIDS (2019)

Review Chemistry, Physical

Static and dynamic properties of nano-confined water in room-temperature ionic liquids

Hiroshi Abe et al.

JOURNAL OF MOLECULAR LIQUIDS (2019)

Article Chemistry, Physical

Ion Pairing Controls Physical Properties of Ionic Liquid-Solvent Mixtures

Ray Matsumoto et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2019)

Article Multidisciplinary Sciences

Hydrogen bonding structure of confined water templated by a metal-organic framework with open metal sites

Adam J. Rieth et al.

NATURE COMMUNICATIONS (2019)

Article Chemistry, Physical

Hydration and Orientation of Carbonyl Groups in Oppositely Charged Lipid Monolayers on Water

L. B. Dreier et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2019)

Article Chemistry, Physical

Hydration of ferric chloride and nitrate in aqueous solutions: water-mediated ion pairing revealed by Raman spectroscopy

Stephen M. Baumler et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2019)

Article Chemistry, Physical

Hydrolysis of LiPF6 in Carbonate-Based Electrolytes for Lithium-Ion Batteries and in Aqueous Media

Michael Stich et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2018)

Article Chemistry, Physical

The Interplay of Structure and Dynamics in the Raman Spectrum of Liquid Water over the Full Frequency and Temperature Range

Tobias Morawietz et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2018)

Article Chemistry, Physical

Ionic Conduction and Solution Structure in LiPF6 and LiBF4 Propylene Carbonate Electrolytes

Sunwook Hwang et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2018)

Article Chemistry, Multidisciplinary

Liquid-like Poly(ionic liquid) as Electrolyte for Thermally Stable Lithium-Ion Battery

Zhijun Zhang et al.

ACS OMEGA (2018)

Article Nanoscience & Nanotechnology

Observation of extreme phase transition temperatures of water confined inside isolated carbon nanotubes

Kumar Varoon Agrawal et al.

NATURE NANOTECHNOLOGY (2017)

Article Electrochemistry

Surface Reactions of Ethylene Carbonate and Propylene Carbonate on the Li(001) Surface

Mathew D. Brennan et al.

ELECTROCHIMICA ACTA (2017)

Review Chemistry, Multidisciplinary

Vibrational Spectroscopy and Dynamics of Water

Fivos Perakis et al.

CHEMICAL REVIEWS (2016)

Article Chemistry, Physical

An Empirical IR Frequency Map for Ester C=O Stretching Vibrations

Sean C. Edington et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2016)

Article Chemistry, Multidisciplinary

Dissecting the Molecular Structure of the Air/Water Interface from Quantum Simulations of the Sum-Frequency Generation Spectrum

Gregory R. Medders et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2016)

Review Chemistry, Multidisciplinary

Structure and Nanostructure in Ionic Liquids

Robert Hayes et al.

CHEMICAL REVIEWS (2015)

Article Chemistry, Physical

Salvation Structure around the Li+ Ion in Mixed Cyclic/Linear Carbonate Solutions Unveiled by the Raman Noncoincidence Effect

Maria Grazia Giorgini et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2015)

Review Multidisciplinary Sciences

The structural origin of anomalous properties of liquid water

Anders Nilsson et al.

NATURE COMMUNICATIONS (2015)

Article Chemistry, Physical

The OH stretching spectrum of warm water clusters

Julia Zischang et al.

JOURNAL OF CHEMICAL PHYSICS (2014)

Review Chemistry, Physical

Water Interfaces, Solvation, and Spectroscopy

Phillip L. Geissler

ANNUAL REVIEW OF PHYSICAL CHEMISTRY, VOL 64 (2013)

Article Chemistry, Physical

Local statistical interpretation for water structure

Qiang Sun

CHEMICAL PHYSICS LETTERS (2013)

Article Chemistry, Multidisciplinary

How Water Dissolves in Protic Ionic Liquids

Robert Hayes et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2012)

Article Geochemistry & Geophysics

Raman OH stretching band of water as an internal standard to determine carbonate concentrations

Qiang Sun et al.

CHEMICAL GEOLOGY (2011)

Article Chemistry, Physical

Structure and Dynamics of Water Dangling OH Bonds in Hydrophobic Hydration Shells. Comparison of Simulation and Experiment

Jill Tomlinson-Phillips et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2011)

Article Chemistry, Physical

Polarity, Viscosity, and Ionic Conductivity of Liquid Mixtures Containing [C4C1im][Ntf2] and a Molecular Component

J. N. Canongia Lopes et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2011)

Article Chemistry, Analytical

Analysis of Water in Confined Geometries and at Interfaces

Michael D. Fayer et al.

ANNUAL REVIEW OF ANALYTICAL CHEMISTRY, VOL 3 (2010)

Article Chemistry, Physical

Hydrogen Bond Rearrangements in Water Probed with Temperature-Dependent 2D IR

Rebecca A. Nicodemus et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2010)

Article Chemistry, Physical

Raman and IR spectroscopy research on hydrogen bonding in water-ethanol systems

Sergey Burikov et al.

MOLECULAR PHYSICS (2010)

Article Thermodynamics

Conductivities of Binary Mixtures of Ionic Liquids with Polar Solvents

Alexander Stoppa et al.

JOURNAL OF CHEMICAL AND ENGINEERING DATA (2009)

Article Multidisciplinary Sciences

Observation of water dangling OH bonds around dissolved nonpolar groups

P. N. Perera et al.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2009)

Article Chemistry, Analytical

The Raman OH stretching bands of liquid water

Qiang Sun

VIBRATIONAL SPECTROSCOPY (2009)

Article Chemistry, Physical

Rotational structure of water in a hydrophobic environment: Carbon tetrachloride

Margaret Kuo et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2008)

Article Spectroscopy

New insight on the hydrogen bonding structures of nanoconfined water: a Raman study

Vincenza Crupi et al.

JOURNAL OF RAMAN SPECTROSCOPY (2008)

Editorial Material Multidisciplinary Sciences

Water: Water - an enduring mystery

Philip Ball

NATURE (2008)

Article Chemistry, Multidisciplinary

Dangling OD confined in a Langmuir monolayer

Gang Ma et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2007)

Article Chemistry, Multidisciplinary

The effects of dissolved halide anions on hydrogen bonding in liquid water

Jared D. Smith et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2007)

Article Multidisciplinary Sciences

Hydrogen bonding and Raman, IR, and 2D-IR spectroscopy of dilute HOD in liquid D2O

B. Auer et al.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2007)

Article Electrochemistry

Inhibition of the detrimental effects of water impurities in lithium-ion batteries

Wentao Li et al.

ELECTROCHEMICAL AND SOLID STATE LETTERS (2007)

Article Chemistry, Physical

Peculiar properties of water as solute

Luigi Dei et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2006)

Article Multidisciplinary Sciences

Hydrogen bonds in liquid water are broken only fleetingly

JD Eaves et al.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2005)

Review Chemistry, Physical

Infrared and Raman line shapes of dilute HOD in liquid H2O and D2O from 10 to 90 °C

SA Corcelli et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2005)

Article Chemistry, Physical

Water dynamics: Vibrational echo correlation spectroscopy and comparison to molecular dynamics simulations

JB Asbury et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2004)

Article Multidisciplinary Sciences

Ultrafast hydrogen-bond dynamics in the infrared spectroscopy of water

CJ Fecko et al.

SCIENCE (2003)

Article Chemistry, Physical

Vibrational substructure in the OH stretching band of water

ZH Wang et al.

CHEMICAL PHYSICS LETTERS (2003)

Article Chemistry, Multidisciplinary

An improved GROMOS96 force field for aliphatic hydrocarbons in the condensed phase

LD Schuler et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2001)

Article Multidisciplinary Sciences

Water at hydrophobic surfaces: Weak hydrogen bonding and strong orientation effects

LF Scatena et al.

SCIENCE (2001)

Article Chemistry, Physical

Infrared spectra of large H2O clusters:: New understanding of the elusive bending mode of ice

JP Devlin et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2001)

Article Chemistry, Physical

A vibrational spectroscopic study of ion solvation in lithium perchlorate/propylene carbonate electrolyte

XP Xuan et al.

PHYSICS AND CHEMISTRY OF LIQUIDS (2001)