Supersolidity of ice, which was proposed in 2013 and intensively verified since then [C. Q. Sun et al., Density, Elasticity, and Stability Anomalies of Water Molecules with Fewer than Four Neighbors, J. Phys. Chem. Lett., 2013, 4, 2565-2570; C. Q. Sun et al., Density and phonon-stiffness anomalies of water and ice in the full temperature range, J. Phys. Chem. Lett., 2013, 4, 3238-3244], refers to the water molecules being polarized by molecular undercoordination, which is associated with the skin of bulk ice, nanobubbles, and nanodroplets (often called confinement), or by the electrostatic field of ions in salt solutions [X. Zhang et al., Mediating relaxation and polarization of hydrogen-bonds in water by NaCl salting and heating, Phys. Chem. Chem. Phys., 2014, 16(45), 24666-24671; C. Q. Sun et al., (H, Li)Br and LiOH solvation bonding dynamics: molecular nonbond interactions and solute extraordinary capabilities, J. Phys. Chem. B, 2018, 122(3), 1228-1238]. From the perspective of hydrogen bond (O:H-O or HB with ":" representing the lone pairs on O2-) cooperative relaxation and polarization, this review features the recent progress and recommends future trends in understanding the bond-electron-phonon correlation in the supersolid phase. Supersolidity is characterized by a shorter and stiffer H-O bond, longer and softer O:H nonbond, deeper O 1s energy band, and longer photoelectron and phonon lifetimes. The supersolid phase is less dense, viscoelastic, and mechanically and thermally more stable. Furthermore, O:H-O bond cooperative relaxation offsets the boundaries of structural phases and increases the melting point while lowering the freezing temperature of ice, which is known as supercooling and superheating.
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J Phys Chem B
January 2025
Department of Chemistry, West Virginia University, Morgantown, West Virginia 26506, United States.
Capillary vibrating sharp-edge spray ionization (cVSSI) has been used to control the droplet charging of nebulized microdroplets and monitor effects on protein ion conformation makeup as determined by mass spectrometry (MS). Here it is observed that the application of voltage results in noticeable differences to the charge state distributions (CSDs) of ubiquitin ions. The data can be described most generally in three distinct voltage regions: Under low-voltage conditions (<+200 V, LV regime), low charge states (2+ to 4+ ions) dominate the mass spectra.
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January 2025
Institute of Inorganic Chemistry, Slovak Academy of Sciences, Dúbravská cesta 9, SK-84536 Bratislava, Slovakia.
The solvent effect on the indirect J(M-P) spin-spin coupling constant in phosphine selenoether -substituted acenaphthene complexes LMCl is studied at the PP86 level of nonrelativistic and four-component relativistic density functional theory. Depending on the metal, the solvent effect can amount to as much as 50% or more of the total -value. This explains the previously found disagreement between the J(Hg-P) coupling in LHgCl, observed experimentally and calculated without considering solvent effects.
View Article and Find Full Text PDFPhys Chem Chem Phys
January 2025
LPHE-MS, Faculty of Science, Mohammed V University in Rabat, Morocco.
This study explores the optoelectronic and photovoltaic potential of acceptor-π-donor (A-π-D) architectures utilizing CSi quantum dots (CSiQDs) through a combination of density functional theory (DFT) and time-dependent DFT (TDDFT). We examined two key structural configurations: C-C and Si-C conformers. In these systems, CSiQDs serve as the acceptor, CHSF as the π-bridge, and 3 × (CHO) as the donor.
View Article and Find Full Text PDFPhys Chem Chem Phys
January 2025
Institute of Chemistry, Department of Fundamental Chemistry, University of São Paulo, Av. Prof. Lineu Prestes, 748 - Butantã, São Paulo, 05508-900, Brazil.
The conformational isomerization of nitrous acid (HONO) promoted by excitation of the or stretching normal coordinates is the first observed case of an infrared-induced photochemical reaction. The energy captured by the excited normal modes is redistributed into a highly excited vibrational level of the torsion normal coordinate, which is the isomerization reaction coordinate. Herein, we present simple numerical methods to qualitatively investigate the coupling between the normal coordinates and the possible gateways for vibrational energy redistribution leading to the isomerization process.
View Article and Find Full Text PDFPhys Chem Chem Phys
January 2025
Department of Chemistry, Dr. Harisingh Gour Vishwavidyalaya (A Central University), Sagar-470003, India.
In a recent communication (A. Shivhare, B. Dehariya, S.
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