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Darwin College Postdoctoral Research Associate


Department of Chemistry



University of Cambridge



Lensfield Road



Cambridge, CB2 1EW



United Kingdom


cm755@cam.ac.uk


01223 336484


CV


 


Research interests:


My current research is focused on the development of new lattice methods to bridge the gap between molecular simulations and NMR experiments in various materials of interest for electrochemical systems. Indeed, while DFT calculations are highly relevant and essential in the interpretation of NMR spectra as they provide the information needed to correctly assign peaks, they are usually unable to treat dynamical processes which are at the origin of some of the lineshapes features. I am currently working on strategies to represent the dynamical processes occurring in these materials and predict NMR spectra which would be directly comparable to experiments. The idea is to develop coarse-grained models which can be parametrised using the relevant microscopic information extracted from molecular simulations and which allow for the calculation of NMR spectra. The approach I use is very general and can be applied to a wide range of materials assuming that chemical shifts and energy potentials can be estimated.


The systems I am currently working on are supercapacitors and oxide materials for Li-ion batteries. In the case of supercapacitors, observed chemical shifts are thought to be mainly due to ring current effects and can be estimated through DFT calculations (more on this in the theory section). The diffusion of the ions and solvent molecules can be represented through a lattice gas model and adsorption energies are included following molecular dynamics simulation results. In the case of oxide materials, which is are often paramagnetic, chemical shifts can be determined accurately through DFT calculations of the hyperfine shifts and the simulations results are used as an input for the lattice model. The comparison of the predicted spectra with measured ones will provide some insights into the dynamical processes occuring in the studied materials.



 


Research experience:


October 2013 - Present


Post-doctoral researcher in the Department of Chemistry at the University of Cambridge, working in the group of Pr. Clare Grey in collaboration with Pr. Daan Frenkel.


October 2010 - September 2013


PhD student in the PECSA laboratory at Université Pierre et Marie Curie (Paris), under the supervision of Mathieu Salanne and Benjamin Rotenberg, working on molecular dynamics simulations of the microscopic processes occurring in supercapacitors.


Thesis title: Modélisation de l'adsorption des ions dans les carbones nanoporeux (Modeling ion adsorption in carbon micropores).


February 2010 - August 2010


Six-month research internship in the MML laboratory at the University of Oxford, under the supervision of Pr. Paul Madden, working on the molecular dynamics simulations of molten fluorides and molten silicates.


March 2009 - August 2009


Six-month research internship in the BIS laboratory at Institut Pasteur (Paris), under the supervision of Pr. Michael Nilges, working on the dynamics of a transmembrane protein using classical and targeted molecular dynamics.


 


Relevant publications:


Direct observation of ion dynamics in supercapacitor electrodes using in situ diffusion NMR spectroscopy, A. C. Forse, J. M. Griffin, C. Merlet, J. Carretero-González, A.-R. O. Raji, N. M. Trease, C. P. Grey, Nature Ener., 2, 16216 (2017)


New Perspectives on the Charging Mechanisms of Supercapacitors, A. C. Forse, C. Merlet, J. M. Griffin, C. P. Grey, J. Am. Chem. Soc., 138, 5731 (2016).


New insights into the structure of nanoporous carbons from NMR, Raman and pair distribution function analysis, A. C. Forse, C. Merlet, P. K. Allan, E. K. Humphreys, J. M. Griffin, M. Aslan, M. Zeiger, V. Presser, Y. Gogotsi, C. P. Grey, Chem. Mater., 27, 6848 (2015).


NMR studies of ion dynamics and charge storage in ionic liquid supercapacitors, A. C. Forse, J. M. Griffin, C. Merlet, P. M. Bayley, H. Wang, P. Simon, C. P. Grey, J. Am. Chem. Soc., 137, 7231 (2015).


Lattice simulation method to model diffusion and NMR spectra in porous materials, C. Merlet, A. C. Forse, J. M. Griffin, D. Frenkel, C. P. Grey, J. Chem. Phys., 142, 094701 (2015), arXiv link.


(The complete list of publications is available in my CV.)

Telephone number

01223 336484