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Volume 3, Issue 2 (Suppl)
Trends in Green chem
ISSN: 2471-9889
Environmental & Green Chemistry 2017
July 24-26, 2017
Page 48
5
th
International Conference on
6
th
International Conference on
July 24-26, 2017 Rome, Italy
Environmental Chemistry and Engineering
Green Chemistry and Technology
&
Molecular simulations turn ‘green’: An integrated approach to accelerate the development of CO
2
capture
solvents
Vassiliki-Alexandra Glezakou
Pacific Northwest National Laboratory, USA
T
he ever-increasing carbon footprint from post-combustion large point sources has made greenhouse emissions one of the most
urgent environmental problems commanding immediate attention. Solvent technologies for CO
2
capture have become some of
the most promising solutions, with aqueous amines being the industrial benchmark system. However, their high regeneration costs
render them prohibitive for many of the flue gas applications. The U. S. Department of Energy has invested in the development of
different classes of solvents in an effort to reduce parasitic loads and fully deploy these technologies by 2030. In the present talk,
synchronized computational, experimental and engineering efforts directed towards the deliberate design of single-molecule, CO
2
-
bidining organic liquids will be described. The PNNL developed CO
2
capture technology are an attractive alternative to amine-based
solvents, but they are plagued by high viscosities at high CO
2
loadings. Using state-of-the-art computational methods and large
models we describe the key structure parameters that allowed us to create reduced models for fast screening of potential candidates
with low viscosity. Additionally,
ab initio
molecular dynamics and enhanced sampling methods made possible the computation of
reaction free energetics for CO
2
binding and proton transfer that control important acid/base equilibrium. Consequently, we were
able to make tangible hypotheses towards synthetic targets with appreciable viscosity reductions especially at high CO
2
loadings.
These efforts have led to a fundamental understanding of the underlying factors controlling viscosity and the development of several
classes of green solvents.
Figure1:
Molecular simulation has enabled the discovery of new chemistries resulting in a significant reduction of viscosity in CO
2
capture solvents.
Biography
Vassiliki-Alexandra Glezakou is a Senior Scientist at Pacific Northwest National Laboratory with 20+ years of experience in theoretical/computational methods and
simulations techniques. Her research aims towards the understanding, prediction and control of materials relevant to new technologies. Current interests include
transition metal chemistry with applications in catalysis and hierarchical materials, materials development for radionuclide remediation, design of CO2 capture and
transformation solvents and development of reduced order models to accelerate materials discovery.
Vanda.Glezakou@pnnl.govVassiliki-Alexandra Glezakou, Trends in Green chem, 3:2
DOI: 10.21767/2471-9889-C1-002