Zobrazeno 1 - 10
of 185
pro vyhledávání: '"Pusztai, Laszlo"'
Autor:
Hosokawa, Shinya, Stellhorn, Jens R., Pusztai, Laszlo, Yamazaki, Yoshikatsu, Jiang, Jing, Kato, Hidemi, Ichitsubo, Tetsu, Magome, Eisuke, Blanc, Nils, Boudet, Nathalie, Ohara, Koji, Tsutsui, Satoshi, Uchiyama, Hiroshi, Baron, Alfred Q. R.
To experimentally clarify the changes in structural and dynamic heterogeneities in a metallic glass (MG), Gd65Co35, by rejuvenation with a temperature cycling (cryogenic rejuvenation), high-energy x-ray diffraction (HEXRD), anomalous x-ray scattering
Externí odkaz:
http://arxiv.org/abs/2311.04422
Ab initio molecular dynamics (AIMD) simulations have been performed on aqueous solutions of four simple sugars, {\alpha}-D-glucose, \b{eta}-D-glucose, {\alpha}-D-mannose and {\alpha}-D-galactose. Hydrogen bonding (HB) properties, such as the number o
Externí odkaz:
http://arxiv.org/abs/2308.03653
Publikováno v:
Journal of Molecular Liquids 386 (2023) 122494
The hydrogen-bonded structure of methanol-water mixtures is investigated over the entire alcohol concentration range (from $x_{\mathrm{Methanol}}=$ 0.1 to 1.0) at several temperatures, from 300 K down to the freezing point of the given mixture. Class
Externí odkaz:
http://arxiv.org/abs/2304.05624
Publikováno v:
Journal of Molecular Liquids 350(2022) 118535
Following a demonstration of how neutron diffraction with polarization analysis may be applied for the accurate determination of the coherent static structure factor of disordered materials containing substantial amounts of proton nuclei (Temleitner
Externí odkaz:
http://arxiv.org/abs/2201.04369
Publikováno v:
Journal of Molecular Liquids 340 (2021) 117188
Aqueous mixtures of 1-propanol have been investigated by high-energy synchrotron X-ray diffraction upon cooling. X-ray weighted total scattering structure factors of 6 mixtures, from 8 mol% to 89 mol% alcohol content, as well as that of pure 1-propan
Externí odkaz:
http://arxiv.org/abs/2106.06193
It is shown that the dipole moment of polar (water, methanol, formamide, acetone and acetonitrile) molecules in the neighborhood of a cation is increased primarily by polarization from the bare electrostatic charge of the cation, although the effecti
Externí odkaz:
http://arxiv.org/abs/2103.16358
Autor:
Pothoczki, Szilvia, Pethes, Ildikó, Pusztai, László, Temleitner, László, Ohara, Koji, Bakó, Imre
Publikováno v:
J. Phys. Chem. B 2021, 125, 23, 6272-6279
New X-ray and neutron diffraction experiments have been performed on ethanol-water mixtures as a function of decreasing temperature, so that such diffraction data are now available over the entire composition range. Extensive molecular dynamics simul
Externí odkaz:
http://arxiv.org/abs/2101.12142
Corrections for nuclear quantum effects (NQE) have been calculated for classical molecular dynamics (MD) simulation models of light (H2O), heavy (D2O) and null (H1.28D0.72O) water. New path integral molecular dynamics (PIMD) simulations have also bee
Externí odkaz:
http://arxiv.org/abs/2011.00952
Autor:
Pethes, Ildikó, Pusztai, László, Ohara, Koji, Ohara, Shinji, Darpentigny, Jacques, Temleitner, László
Publikováno v:
Journal of Molecular Liquids, 314 (2020)113664
Methanol-water liquid mixtures have been investigated by high-energy synchrotron X-ray and neutron diffraction at low temperatures. We are thus able to report the first complete sets of both X-ray and neutron weighted total scattering structure facto
Externí odkaz:
http://arxiv.org/abs/2004.14737
Publikováno v:
Physical Chemistry Chemical Physics, 22 (2020) 11038-11044
Hydrogen bonding to chloride ions has been frequently discussed over the past 5 decades. Still, the possible role of such secondary intermolecular bonding interactions in hydrogen bonded networks has not been investigated in any detail. Here we consi
Externí odkaz:
http://arxiv.org/abs/2003.00775