The refractive index of H2O ice has been measured to 120 GPa at room temperature using reflectivity methods. The refractive index increases significantly with pressure on initial compression and exhibits small changes with pressure at previously identified phase transitions. Pressure dependencies of the molecular polarizability show changing slopes in different pressure regions. A general molar refractivity analysis of this change in slope reveals features at 60 GPa due to the onset of the ice VII-X transition. Band gap closure in H2O ice is constrained by the dispersion data using a single oscillator dielectric model. Sample thickness measurements obtained from interference patterns yield pressure-volume relations in excellent agreement with those measured by x-ray diffraction.
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http://dx.doi.org/10.1063/1.2463773 | DOI Listing |
ACS Appl Mater Interfaces
December 2024
Department of Aerospace Engineering, Iowa State University, Ames, Iowa 50014, United States.
Using an interatomic potential that can capture the tetrahedral configuration of water molecules (HO) in ice without the need to explicitly track the motion of the O and H atoms, coarse-grained (CG) atomistic simulations are performed here to characterize the structures, energy, cohesive strengths, and fracture resistance of the grain boundaries (GBs) in polycrystalline ice resulting from water freezing. Taking the symmetric tilt grain boundaries (STGBs) with a tilting axis of ⟨0001⟩ as an example, several main findings from our simulations are (i) the GB energy, , exhibits a strong dependence on the GB misorientation angle, θ. The classical Read-Shockley model only predicts the - θ relation reasonably well when θ < 20° or θ > 45° but fails when 20° < θ < 45°; (ii) two "valleys" appear in the -θ landscape.
View Article and Find Full Text PDFPhys Chem Chem Phys
December 2024
Sorbonne Université, CNRS, De la Molécule aux Nano-Objets: Réactivité, Interactions, Spectroscopies, MONARIS, Paris, 75005, France.
The distribution of isomeric species in the interstellar medium cannot be directly related to their relative energetic stabilities but more to their mechanisms of formation and evolution. The abundances of the three isomers of CHO, cyclopropenone, propynal and propadienone, are an example among many other interstellar species wherein kinetic effects control their presence in astrophysical regions. To date, only propynal and cyclopropenone, the two less stable isomers of propadienone, have been detected in the interstellar medium.
View Article and Find Full Text PDFJ Chem Phys
December 2024
Department of Physics, Brooklyn College of the City University of New York, Brooklyn, New York 11210, USA.
We perform classical molecular dynamics (MD) and path-integral MD (PIMD) simulations of H2O and D2O using the q-TIP4P/F model over a wide range of temperatures and pressures to study the nuclear quantum effects (NQEs) on (i) the vitrification of liquid water upon isobaric cooling at different pressures and (ii) pressure-induced transformations at constant temperature between low-density amorphous and high-density amorphous ice (LDA and HDA) and hexagonal ice Ih and HDA. Upon isobaric cooling, classical and quantum H2O and D2O vitrify into a continuum of intermediate amorphous ices (IA), with densities in-between those of LDA and HDA (depending on pressure). Importantly, the density of the IA varies considerably if NQEs are included (similar conclusions hold for ice Ih at all pressures studied).
View Article and Find Full Text PDFCarbohydr Polym
February 2025
School of Chemistry and Materials Science, Ludong University, Key Laboratory of High Performance and Functional Polymer in the Universities of Shandong Province, Collaborative Innovation Center of Shandong Province for High Performance Fibers and Their Composites, Yantai 264025, China.
Antifreeze proteins (AFPs) are a type of protein capable of inhibiting ice crystal growth, lowering the freezing point, and protecting organisms from cold-induced damage. In this study, cellulose nanocrystals (CNCs) are chemically modified to enhance the hydrogel's performance. The synergistic effect with AFPs further regulates its mechanical properties, antifreeze performance, and high sensing sensitivity.
View Article and Find Full Text PDFLangmuir
December 2024
National Key Laboratory of Solid Rocket Propulsion, Northwestern Polytechnical University, Xi'an 710072, China.
A new group of Al-based hydrogel propellants has been prepared and evaluated, aiming to replace currently used Al-ice propellants. The theoretical specific impulse () of these formulations is around 235 s. To enhance the ignition and combustion performances of these propellants, a 2% metastable intermixed composite Al@PVDF-CuO and minor ammonium perchlorate (AP) were introduced.
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