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SUMMARY:Understanding carbonate mineral crystallisation from atomistic sim
 ulations of ion association\, surface adsorption and impurity incorporatio
 n processes - Julie Aufort\, IMPMC\, CNRS\, Sorbonne Université\, MNHN\, 
 IRD\, 4 place Jussieu\, Paris\, France
DTSTART:20221031T143000Z
DTEND:20221031T150000Z
UID:TALK184007@talks.cam.ac.uk
CONTACT:Dr M. Simoncelli
DESCRIPTION:Carbonate minerals are widespread and found both in geological
  settings and in living organisms as a result of biomineralisation. As maj
 or carbon reservoirs\, they play a key role in the global carbon cycle and
  are at the heart of technological challenges such as long-term CO2 seques
 tration. Despite their ecological and economic relevance\, the nucleation 
 and growth mechanisms of these compounds as well as their structure and re
 lative stability are still under investigation.\nThis talk will illustrate
  how molecular dynamics and free energy methods can probe water exchange a
 nd ion association events in solution [1]\, as well as the adsorption of c
 onstituents and small organics on mineral surfaces at the interface with a
 queous solution [2]\, in the context of understanding carbonate mineral cr
 ystallisation. A structural and thermodynamic study of metastable hydrated
  carbonates combining first-principles and classical theoretical methods w
 ill also be presented [3]. Despite the huge increase in computer resources
  over the past decades and rise of GPU technology\, compromise is still re
 quired between computational cost\, system sizes and timescales of process
 es\, with different questionings calling for different levels of theory. T
 herefore\, the strengths and limitations of using first-principles methods
  and different types of force fields\, based on rigid-ion or polarizable m
 odels\, will be highlighted.\n\n\n[1] Aufort et al. Earth Space Chem.\, 20
 22\, 6\, 733\n\n[2] Aufort et al. Cryst. Growth Des.\, 2022\, 22\, 1445\n\
 n[3] Aufort & Demichelis\, Cryst. Growth Des.\, 2020\, 20\, 8028\n
LOCATION:https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT0
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