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[Fizinfo] Szemináriumok - Seminars: Pusztai László

Chronological Thread 
  • From: Szeminárium koordinátor <sem-admin AT>
  • To: SZFI Szeminárium <seminar AT>,Fizinfo <fizinfo AT>
  • Cc: Fizinfo <fizinfo AT>
  • Subject: [Fizinfo] Szemináriumok - Seminars: Pusztai László
  • Date: Thu, 24 Nov 2022 06:00:01 +0100 (CET)
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SZFI SeminarPusztai LászlóWigner RCP SZFIUnderstanding the structure of
liquids: a 35-year long experiment Tuesday, 29 November 2022, 10:00, KFKI
Campus, Bldg. 1, 2nd floor, Conference RoomTraditionally, the determination
of the structure of a liquid consisted of the following steps: (1)
neutron/X-ray diffraction measurement, (2) corrections, to yield the
structure factor (information in the reciprocal space), (3)
Fourier-transformation, to yield the radial distribution function, RDF
(information in real space), (4) interpretation of the RDF (for obtaining,
e.g., the coordination number, i.e., the number of neighbouring particles in
the first coordination shell). Possibilities for multicomponent liquids (e.g.
simple molten salts, or pure water) have been very limited: the technique of
neutron diffraction with isotopic substitution had to be applied. In the
introductory part of the seminar, I will briefly outline this traditional
route, along with some basic elements of the characterization of the liquid
structure.The situation has changed quite a lot with the appearance of the
Reverse Monte Carlo (RMC) method of structural modeling [1]. In short, RMC
makes use of a simulation box (containing thousands of particles) and moves
atoms around until measurable structural information (most frequently, the
structure factor) that is calculated for the simulation box becomes
consistent with experimental data (within errors). A major advantage of the
method is that no interatomic potential functions are necessary. In the
second section of the presentation, the RMC algorithm will be introduced,
with quite a few technical details. Difficulties, shortcomings and
misunderstandings will also be discussed.In the final part of the talk, I
will provide an overview of what we have learnt about the structure of
liquids by means of combining diffraction experiments and Reverse Monte Carlo
modeling. Examples from the simplest of liquids, like liquid argon, to rather
complicated ones, like liquid water and alcohols, will be touched upon. I
will elaborate on the structure of one group of molecular liquids, those
containing molecules of tetrahedral shape (e.g., carbon tetrachloride), where
(as I believe, at least) a full picture could be provided [2].[1] R. L.
McGreevy, L. Pusztai, Molec. Simul. 1, 369 (1988)[2] Sz. Pothoczki, L.
Temleitner, L. Pusztai, Chem. Rev. 115, 24, 13308 (2015)Join Zoom
ID: 827 4142 0040Passcode: 672961&nbsp;Minden érdeklődőt szívesen látunk! -
Everyone is welcome to attend.Attila Nagysem-admin AT

  • [Fizinfo] Szemináriumok - Seminars: Pusztai László, Szeminárium koordinátor, 11/24/2022

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