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Simulation (molecular dynamics and Car-Parrinello [Phys. Rev. Lett. 55, 2471 (1985)]) and diffraction (x-ray and neutron) studies on nitromethane are compared aiming at the determination of the liquid structure. Beyond that, the…

Soft Condensed Matter · Physics 2017-02-07 Tünde Megyes , Szabolcs Bálint , Tamás Grósz , Tamás Radnai , Imre Bakó , László Almásy

We have developed x-ray diffraction measurements with high energy-resolution and accuracy to study water structure at three different temperatures (7, 25 and 66 C) under normal pressure. Using a spherically curved Ge crystal an energy…

Soft Condensed Matter · Physics 2017-09-13 Congcong Huang , K. T. Wikfeldt , D. Nordlund , U. Bergmann , T. McQueen , J. Sellberg , L. G. M. Pettersson , A. Nilsson

Synchrotron X-ray diffraction measurements have been conducted on liquid phosphorus trichloride, tribromide and triiodide. Molecular Dynamics simulations for these molecular liquids were performed with a dual purpose: (1) to establish…

Disordered Systems and Neural Networks · Physics 2014-02-06 Szilvia Pothoczki , László Temleitner , László Pusztai

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…

The material dispersion of the [Ckmim][BF4] (k = 2,3,4,6,7,8,10) family of ionic liquids is measured at several temperatures over a broad spectral range from 300 nm to 1550 nm. The experimental curves are fitted to a modified…

We report experimental results on the diffractive imaging of three-dimensionally aligned 2,5-diiodothiophene molecules. The molecules were aligned by chirped near-infrared laser pulses, and their structure was probed at a photon energy of…

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…

Chemical Physics · Physics 2021-08-25 Ildikó Pethes , László Pusztai , Koji Ohara , László Temleitner

Liquid crystal based technologies have found considerably diversified uses and areas of application over the last few decades, proving to be excellent materials for tunable optical elements from visible to near-infrared frequencies.…

Chemical Physics · Physics 2023-10-25 Patrick Friebel , Daria Ruth Galimberti , Matteo Savoini , Laura Cattaneo

In this work, we report a multitechnique (energy-dispersive X-Ray diffraction, computational methods and FT-IR spectroscopy) study of the tautomeric equilibrium of 1,2,3-triazole, one of the few small nitrogen-containing eterocycles liquid…

Chemical Physics · Physics 2013-01-21 Marco Bellagamba , Luigi Bencivenni , Lorenzo Gontrani , Leonardo Guidoni , Claudia Sadun

We report the discovery of superconductivity at about 4.3 K in the samarium doped 1,3,5-triphenylbenzene. By using a solid state reaction method, the samarium doped 1,3,5-triphenylbenzene samples are successfully synthesized. These samples…

Superconductivity · Physics 2020-07-01 Zheng Hu , Jin Si , Xiyu Zhu , Hai-Hu Wen

We present results predicting experimentally measurable structural quantities from molecular dynamics studies of hydrogen. In doing this, we propose a paradigm shift for experimentalists -- that the predictions from such calculations should…

Materials Science · Physics 2020-03-25 Graeme J. Ackland , John S. Loveday

The total scattering structure factors of pure liquid n-pentanol, pentanal, and 5 of their mixtures, as determined by high energy synchrotron X-ray diffraction experiments, are presented. For the interpretation of measured data, molecular…

Chemical Physics · Physics 2018-11-27 Ildikó Pethes , László Temleitner , Matija Tomšič , Andrej Jamnik , László Pusztai

Established x-ray diffraction methods allow for high-resolution structure determination of crystals, crystallized protein structures or even single molecules. While these techniques rely on coherent scattering, incoherent processes like…

We report on the study of a new liquid scintillator target for neutrino interactions in the framework of the research and development program of the BOREXINO solar neutrino experiment. The scintillator consists of…

Instrumentation and Detectors · Physics 2012-08-27 Borexino Collaboration

Synchrotron X-ray diffraction measurements have been conducted on aqueous mixtures of propan-2-ol (a.k.a. isopropanol, or 2-propanol), for alcohol contents between 10 and 90 molar %, from room temperature down to 230 K. Molecular dynamics…

Liquid xenon particle detectors rely on excellent light collection efficiency for their performance. This depends on the high reflectivity of polytetrafluoroethylene (PTFE) at the xenon scintillation wavelength of 178 nm, but the angular…

Instrumentation and Detectors · Physics 2020-03-31 S. Kravitz , R. J. Smith , L. Hagaman , E. P. Bernard , D. N. McKinsey , L. Rudd , L. Tvrznikova , G. D. Orebi Gann , M. Sakai

Synchrotron X-ray diffraction experiments and molecular dynamics simulations have been performed on simple aliphatic aldehydes, from propanal to nonanal. The performance of the OPLS all-atom interaction potential model for aldehydes has…

Chemical Physics · Physics 2018-11-27 Ildikó Pethes , László Temleitner , Matija Tomšič , Andrej Jamnik , László Pusztai

In present work an experiment has been designed to measure the Rayleigh ratio directly at $405$ nm and $432$ nm for linear alkylbenzene which is a common solvent used in liquid scintillator detectors of neutrino experiments. The…

Instrumentation and Detectors · Physics 2022-10-28 Miao Yu , Wenjie Wu , Na Peng , Taozhe Yu , Yayun Ding , Qian Liu , Feng Ren , Zhenyu Zhang , Xiang Zhou

High resolution low angle x-ray data are reported for the gel phase of DPPC lipid bilayers, extending the previous q range of 1.0 {\AA}-1 to 1.3 {\AA}-1, and employing a new technique to obtain more accurate intensities and form factors…

Biological Physics · Physics 2019-03-27 John F Nagle , Pierre Cognet , Fernando G. Dupuy , Stephanie Tristram-Nagle

Intermolecular correlations in liquid acetonitrile (CH3CN) have been revisited by calculating orientational correlation functions. In the present approach, hydrogen atoms are included, so that a concept applicable for molecules of (nearly)…

Chemical Physics · Physics 2019-06-12 Szilvia Pothoczki , László Pusztai
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