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Ion pairing in aqueous tetramethylammonium-acetate solutions by neutron scattering and molecular dynamics simulations.
Phys Chem Chem Phys
January 2025
Université Paris Cité, CNRS, Laboratoire de Biochimie Théorique, 13 rue Pierre et Marie Curie, 75005, Paris, France.
Tetramethylammonium (TMA) is a ubiquitous cationic motif in biochemistry, found in the charged choline headgroup of membrane phospholipids and in tri-methylated lysine residues, which modulates histone-DNA interactions and impacts epigenetic mechanisms. TMA interactions with anionic species, particularly carboxylate groups of amino acid residues and extracellular sugars, are of substantial biological relevance, as these interactions mediate a wide range of cellular processes. This study investigates the molecular interactions between TMA and acetate, representing carboxylate-containing groups, using neutron scattering experiments complemented by force fields and molecular dynamics (MD) simulations.
View Article and Find Full Text PDFMolecular Hydrophobicity Signature in Charged Bidimensional Clay Materials.
J Phys Chem A
December 2024
Institut de Chimie des Milieux et Matériaux de Poitiers (IC2MP), Université de Poitiers, CNRS, Poitiers F-86073, France.
The unraveling of the hydrophobicity/hydrophilicity molecular signature of nanometric bidimensional confined systems represents a challenging task with repercussions in environmental transport processes. Swelling clay minerals represent an ideal model system, as hydrophobicity can be modified during material synthesis by substituting hydroxyls by fluorine in the structure, without additional surface treatment. This following work presents a combined approach, integrating experimental inelastic neutron scattering spectroscopy and ab initio molecular dynamics simulations, with the objective of advancing our understanding of the role of surface hydroxylation/fluorination and the extent of confinement on water properties.
View Article and Find Full Text PDFThe Analysis of Vibrational Spectra: Past, Present and Future.
Chempluschem
January 2025
ISIS Neutron and Muon Source, STFC Rutherford Appleton Laboratory, Chilton, OX11 0QX, UK.
Vibrational spectroscopy can be said to have started with the seminal work of Coblentz in the 1900s, who recorded the first recognisable infrared spectra. Today, vibrational spectroscopy is ubiquitous and there are many ways to measure a vibrational spectrum. But this is usually only the first step, almost always there is a need to assign the resulting spectra: "what property of the system results in a feature at this energy"? How this question has been answered has changed over the last century, as our understanding of the fundamental physics of matter has evolved.
View Article and Find Full Text PDFCobalt-based pyroxenes: A new playground for Kitaev physics.
Proc Natl Acad Sci U S A
October 2024
M. N. Miheev Institute of Metal Physics of Ural Branch of Russian Academy of Sciences, Ekaterinburg 620990, Russia.
Article Synopsis
- Recent research shows that cobaltites may serve as a valuable avenue for studying Kitaev physics in honeycomb structures and the Ising model in weakly linked chains.
- The study investigates the magnetic properties of SrCoGeO using neutron scattering, ab initio methods, and linear spin-wave theory to propose a modified Kitaev model for the interactions in this material.
- Findings indicate that external magnetic fields can shift the material's magnetic ordering and suggest modified pyroxenes could offer new insights into Kitaev physics.
Tuning collective anion motion enables superionic conductivity in solid-state halide electrolytes.
Nat Chem
October 2024
George W. Woodruff School of Mechanical Engineering, Georgia Institute of Technology, Atlanta, GA, USA.
Halides of the family LiMX (M = Y, In, Sc and so on, X = halogen) are emerging solid electrolyte materials for all-solid-state Li-ion batteries. They show greater chemical stability and wider electrochemical stability windows than existing sulfide solid electrolytes, but have lower room-temperature ionic conductivities. Here we report the discovery that the superionic transition in LiYCl is triggered by the collective motion of anions, as evidenced by synchrotron X-ray and neutron scattering characterizations and ab initio molecular dynamics simulations.
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