How can we tailor the binding of molecules to surfaces?


Recent progress on understanding bio-inorganic interfaces and the physico-chemical processes occurring in them has lead to major developments in a number of scientific areas like nanotechnology, biomedicine, food-industry and energy storage-production. Intimately related to this progress are the discovery and functionalization of carbon-based nanostructures (graphene, nanotubes and fullerenes) and activation of chemical processes (catalysis) on surfaces. Carbon nanotubes, for instance, have been exploited in the realization of novel chemical and biological sensors, components of integrated circuits and platforms for hydrogen storage, among other uses. Intense research has been also directed on how to employ such intriguing properties in biological and biomedical applications.

 So far, I have worked in two different materials chemistry related topics, namely, (i) devising of new materials for development of applications in bio and nano-technology fields, and (ii), modelling of solid sorbents for carbon dioxide capture and sequestration. In these two projects I use quantum first-principles and classical force-fields simulation techniques to get quantitative understanding of the relevant processes involved. In what follows I provide a brief and general description of topics (i) and (ii).    

(i) A promising and rapidly evolving multidisciplinary area within biomedicine is regenerative medicine/tissue engineering which seeks to develop functional cells and tissue to treat or partly cure musculo-skeletal injuries and organ disfunctions. The development of novel biomaterials and scaffolds designed to direct the growth, differentiation and organization of cells in harvesting new functional tissue in vivo or in vitro is required for further advancement on this discipline. Carbon nanotubes (CNT) and graphene (one-atom thick planar sheet of carbon atoms densely packed in a honeycomb crystal lattice) appear to be propitious materials for this end since they can be assembled to form three-dimensional porous structures (which are well-known to encourage bone cell ingrowth) are manageable and also relatively cheap to produce. Up to date, functionalised CNT have been demonstrated to work as excellent scaffolds in production of directed neuronal networks and structural reinforcement of cell-growth nanoframes. In view of these remarkable achievements and present progress on the field of biotechnological applications, gathering knowledge on the interactions between biomolecules important for life and carbon-based nanostructures is unduly desirable. My work so far has focused on the study of the quantum interactions of small collagen-like peptides with carbon-based nanostructures and calcium-based materials.  

(ii) Carbon capture and storage (CCS) is a means of mitigating the contribution of fossil fuel emissions to global warming, based on capturing carbon dioxide (CO2) from large facilities such as carbon-combustion power plants, and store it away from atmosphere. It can also be used to describe the scrubbing of CO2 from ambient air as a geo-engineering technique. In particular, my investigation involves modeling and prediction of potentially promising solid materials for CCS using first-principles computational techniques like density functional theory and Quantum Chemistry methods.


1. Thin Solid Films 518, 6951 (2010)
C. Cazorla
"Ab initio study of the binding of collagen amino acids to graphene and A-doped (A= H, Ca) graphene"
2. Physical Review B 82, 155454 (2010)
C. Cazorla, S. Shevlin and Z. X.Guo
"First-principles study of the stability of calcium-decorated carbon nanostructures"
3. Journal of Physical Chemistry C 115, 10990 (2011)
C. Cazorla, S. A. Shevlin and Z. X. Guo
"Calcium-based functionalization of carbon materials for CO2 capture: A first-principles computational study"

4. Journal of Materials Chemistry 22, 19684 (2012)
C. Cazorla, V. Rojas-Cervellera and C. Rovira
"Calcium-based functionalization of carbon nanostructures for peptide immobilization in aqueous media"

5. Dalton Transactions 42, 4670 (2013)
C. Cazorla and S. A. Shevlin
"Accuracy of density functional theory in prediction of carbon
dioxide adsorbent materials"

6. Coordination Chemistry Reviews 300, 142-163 (2015)
C. Cazorla
"The role of density functional theory methods in the prediction of nanostructured gas-adsorbent materials"