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SUMMARY:IMX Seminar Series - Molecular origins of the zeta potential
DTSTART:20220530T131500
DTEND:20220530T141500
DTSTAMP:20260916T182555Z
UID:d2cba1794bf539878c6b94b5452829f3e95dd0c84ca97c5d00e307dc
CATEGORIES:Conferences - Seminars
DESCRIPTION:Prof. Milan Predota\, University of South Bohemia\, Czech Repu
 blic\nZeta-Potential (ZP\, ζ) is among the key physical properties charac
 terizing the behavior of nanoparticles in colloidal solutions because it r
 epresents a macroscopic property that carries a signature of the interfaci
 al behavior (often attributed to electric double layer formation). One of 
 the reasons behind its widespread utilization is the fact that it is (rela
 tively) easily determined experimentally.\nThis presentation overviews our
  work devoted to the determination of ZP from molecular simulations. We fo
 cus on non-equilibrium molecular dynamics simulations of electroosmosis\, 
 which closely mimic the experimental approach [1\,2]. In case of applicati
 on of Electronic continuum correction (ECC) utilizing scaled charges of io
 ns\, the interaction of scaled charges with an external electric field mus
 t be adequately accounted [3].\nWe will discuss the implementation of thes
 e methods to Gromacs and LAMMPS simulation packages allowing non-equilibri
 um simulations of complex surfaces and molecules\, as well as our postproc
 essing tool allowing analysis and determination of ZP from simulation traj
 ectories.\nWhile we focus on the description of the approaches\, represent
 ative results document the role of the strength of surface adsorption and 
 ion pairing on the observed electrokinetics\, including anomalous behavior
  of ZP with surface charge (pH)\, explained by an overcompensation of the 
 surface charge.\n\n[1] M. Předota\, M. Machesky\, D. Wesolowski\, “Mol
 ecular Origins of the Zeta Potential”\, Langmuir\, 32\, 10189-10198 (20
 16) \n[2] D. Biriukov\, P. Fibich\, M. Předota\, “Zeta Potential Deter
 mination from Molecular Simulations”\, J. Phys. Chem. C\, 124\, 3159-3
 170 (2020)\n[3] M. Předota\, D. Biriukov\, “Electronic Continuum Correc
 tion without Scaled Charges”\, J. Mol. Liq\, 314\, 113571 (2020)\n\nBi
 o: 1971Born in České Budějovice (Budweis)\, Czech Republic\n1990-1995M
 Sc. in Theoretical Physics (with honors)\,1995\, Charles University in Pr
 ague\, Faculty of Mathematics and Physics\nMSc Thesis: “Study of surface
  growth”\n1995-1998Ph.D. in Physical Chemistry\, 1998\, Charles Universi
 ty in Prague\, Faculty of Science\nPh.D. thesis: “Water at the level of 
 extended primitive models”\n1998-2002Post-doctoral Research Associate (
 2001-2002 Senior Research Associate)\, Department of Chemical Engineering\
 , University of Tennessee\, Knoxville\, USA\n2002-2013Senior Research Sci
 entist\, Institute of Chemical Process Fundamentals\, Prague\, Academy o
 f Sciences of the Czech Republic\n2003-University of South Bohemia\, Ceske
  Budejovice\, Czech Republic\n2003-2013   Dept. of Medical Physics and B
 iophysics\, Department of Physics and Biophysics\, Assistant Professor\n2
 013-         Department of Physics\, Faculty of Science\, Associa
 te Professor(doc.)\, habilitation:  Charles University in Prague\, Facult
 y of Mathematics and Physics\, field Physics - Physics of Molecular and Bi
 ological Structures. Habilitation thesis: “Computer simulations of soli
 d-liquid interfaces”
LOCATION:https://epfl.zoom.us/j/68532296336?pwd=UXBrN1RBWHVFQjVjSko2NDF3S3
 Awdz09
STATUS:CONFIRMED
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