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SUMMARY:Fifty Years Simulating Water and Electrolyte Solutions : Where Are
  We? - Professor Carlos Vega de las Heras\, University Complutense of Madr
 id
DTSTART:20231101T143000Z
DTEND:20231101T153000Z
UID:TALK201496@talks.cam.ac.uk
CONTACT:Lisa Masters
DESCRIPTION:Simulations of water started around 1970 [1\,2]. Intermolecula
 r interactions were described using the Lennard-Jones (LJ) potential and p
 artial charges as first suggested in 1933 [3]. Potential parameters were d
 etermined to reproduce the experimental density and the energy of liquid w
 ater. The study of phase equilibria arrived later: vapor-liquid equilibria
  in the 90s and fluid-solid equilibria in the XXI century and that allowed
  the proposal of improved water models as for instance TIP4P/2005 [4]. Thi
 s model is not able to describe all properties of water and the reasons fo
 r this failure will be discussed. However\, it allows to study a number of
  interesting physical problems as nucleation\, the quasi-liquid layer and 
 the possible existence of a liquid- liquid transition in supercooled water
 . Electrolytes in water are both important and interesting. In simulations
  they are commonly described using integer charges and single LJ centers f
 or the ions but the results are far from being satisfactory. It will be sh
 own\, that the use of scaled charges for the ions along with TIP4P/2005 (a
 s done in the Madrid force field [5] ) allows for a decent (although still
  not fully satisfactory) description of electrolyte solutions for properti
 es such as densities\, maximum in density\, structure\, freezing point dep
 ression and transport properties. Probably we reached the limit of can be 
 done with simple non-polarizable force fields in modeling water and electr
 olyte solutions. To go beyond that we need a more sophisticated descriptio
 n ( including polarizability and/or ab initio input) . However\, for certa
 in type of problems the simple approach can be enough to learn some physic
 s.\n[1] J. A. Barker and R. O. Watts\,Chem.Phys.Lett.\,3\,144\,(1969)\n[2]
  A. Rahman and F.H. Stillinger\,J.Chem.Phys.\,55\,3336\,(1971)\n[3] J. D. 
 Bernal and R. H. Fowler\,J.Chem.Phys.\,1\,515\,(1933)\n[4] J.L.F.Abascal a
 nd C.Vega\, J.Chem.Phys.\, 123 \,234505\,(2005)\n[5] I.M.Zeron\,J.L.F.Abas
 cal\,C.Vega\,J.Chem.Phys.\,151 134504 (2019)
LOCATION:Unilever Lecture Theatre\, Yusuf Hamied Department of Chemistry
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