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Giancarlo Franzese <[log in para visualizar]>
Reply To:
Mon, 21 Jun 2021 17:01:42 +0200
text/plain (93 lines)
Buenas tardes,

Buscan post-docs en Estocolmo: ms abajo los detalles.


-------- Forwarded Message --------
Subject:        Force-field development in Stockholm - Postdoc position
Date:   Sat, 19 Jun 2021 16:01:43 +0000
From:   Lars Pettersson <[log in para visualizar]>
To:     Giancarlo Franzese <[log in para visualizar]>

Dear Giancarlo,

I have been awarded an ERC Advanced Grant (Gases in Water: GAS-WAT) to
work on water with particular focus on structural fluctuations and
possible biological and chemical consequences of a two-state picture of
the liquid (abstract below). A strong initial focus will be on possible
improvements beyond current force-field models defined as:

One subproject is to develop a highly accurate force-field for water
including dissociation. This will build on advanced electrostatic
response for intermediate and long range and machine-learned
CCSD(T)-level short-range interactions. This will be coupled with deep
neural network training to extend applicability both in space and time.
A particular focus will be applications using, e.g., umbrella sampling
to investigate possible special structures in water associated with
proposed HDL and LDL environmentsand their potential role in dissolution
and transport of gases in water.

Thus, I have several postdoc positions available and if you have a
suitable candidate please direct her/him to: <link-to-announcement
or contact me directly for further info.

All the best,



/Is there hidden structure in normal liquid water? Do nanoscopic
structural heterogeneities in ambient water exist and affect solution
chemistry?/In this project we will focus on structural fluctuations in
simulations of liquid water as observed through the enhancement of the
isothermal compressibility. From both experiment and theory a two-state
picture of water is emerging with fluctuations between high- (HDL) and
low-density (LDL) local structures. The structure of these is unknown.
Moreover, present simulation models require a pressure /shift of/ /one
thousand atmospheres/ to reproduce the experimental compressibility
maximum at /ambient pressure/. We propose to develop a unique
description of the liquid that extends to take into account that the
water molecule exists in two forms, /ortho/ and /para/, with different
rotational properties. We will use Argon dissolved in water as discrete
probe of the LDL local environments in high-resolution EXAFS
measurements to discern their structure. Finally, in a two-state picture
with LDL structures providing pockets of stability for dissolved
oxygen, the question arises how fish entice the oxygen to leave the
water and enter the gills. We will carry out a combined experimental
X-ray spectroscopic and theoretical modeling study of water in
polyelectrolyte and polysaccharide models of the mucous layer found
outside lamella of fish gills and specifically determine how water
structure there differs from the bulk. Has Nature through evolution
found a way to restructure the water to enhance exchange of gases?

+          Prof.  Lars G.M. Pettersson
+    FYSIKUM, AlbaNova, Stockholm University
+          S-106 91 Stockholm, Sweden
+         Mobile: +46-(0)70-495 19 90
+         Fax:    +46-8-553 786 01
+        e-mail: [log in para visualizar]
+         web:

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