Liquid He becomes superfluid and flows without resistance below temperature 2.17 K. Superfluidity has been a subject of intense studies and notable advances were made in elucidating the phenomenon by experiment and theory. Nevertheless, details of the microscopic state, including dynamic atom-atom correlations in the superfluid state, are not fully understood. Here using a technique of neutron dynamic pair-density function (DPDF) analysis we show that He atoms in the Bose-Einstein condensate have environment significantly different from uncondensed atoms, with the interatomic distance larger than the average by about 10%, whereas the average structure changes little through the superfluid transition. DPDF peak not seen in the snap-shot pair-density function is found at 2.3 Å, and is interpreted in terms of atomic tunnelling. The real space picture of dynamic atom-atom correlations presented here reveal characteristics of atomic dynamics not recognized so far, compelling yet another look at the phenomenon.
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http://dx.doi.org/10.1038/ncomms15294 | DOI Listing |
J Phys Chem B
December 2024
Department of Chemistry, J. C. Bose University of Science and Technology, YMCA, Faridabad 121006, India.
Binary ionic melts formed by a protic ionic liquid (PIL) 1,2,4-triazolium methanesulfonate ([TAZ][MS]) dissolved in methanesulfonic acid are studied as non-stoichiometric electrolytes. The composition-driven structure-property relationship of methanesulfonic acid is explored at varying molar fraction ratios from 0/100 to 10/90, 20/80, and 30/70 by the addition of 1,2,4-triazolium methanesulfonate [TAZ][MS] IL. To unveil molecular characteristics of these mixtures of [TAZ][MS] PIL and CHSOH, we performed classical molecular dynamics simulations at varying temperatures from 293 to 303, 363, and 423 K.
View Article and Find Full Text PDFJ Chem Phys
November 2024
Université de Lorraine - LCP-A2MC - 1, Boulevard Arago, 57070 Metz, Cédex, France.
Using a recent polarizable model for water (the BK3 model), we explore the collective dynamic modes in liquid water by molecular dynamics (MD) simulation. The dynamic structure factor and the longitudinal and transverse current correlation spectral densities are computed over the whole frequency range below intramolecular excitations. MD results of atom-atom partial correlation functions are fitted using the Generalized Collective Modes (GCMs) model, involving relaxing modes occurring in the longitudinal component and propagating modes occurring in both components.
View Article and Find Full Text PDFJ Phys Condens Matter
April 2024
Department of Physics, Faculty of Science, University of Split, Rudjera Boškovića 33, 21000 Split, Croatia.
While radiation scattering data provides insight inside the microstructure of liquids, the Debye relation relating the scattering intensity() to the atom-atom structure factorsSab(k)shows that, ultimately, it is these individual structure correlation functions which contain the relevant information about the micro-structure. However, these quantities are not observables, except in few cases where one can invert the Debye relation to obtain the structure functions. In the majority of other cases, the need for model dependent computer simulations is unavoidable.
View Article and Find Full Text PDFJ Comput Chem
June 2024
Department of Physics and Astronomy, Stony Brook University, Stony Brook, New York, USA.
Phys Chem Chem Phys
February 2024
Department of Physics of Astronomy, Stony Brook University, Stony Brook 11794, USA.
Non-additive forces are a cornerstone of molecular spectroscopy and reaction dynamics. However, the relevance of non-additive forces in three-body recombination remains largely unexplored. In this work, we present a global study on the impact of non-additive interactions in three-body recombination: atom-atom-atom and ion-atom-atom.
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