Trends in Green Chemistry Open Access

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Molecular simulations turn green: An integrated approach to accelerate the development of CO2 capture solvents

Joint Event: 5th International Conference on Green Chemistry and Technology & 6th International Conference on Environmental Chemistry and Engineering
July 24-26, 2017 Rome, Italy

Vassiliki-Alexandra Glezakou

Pacific Northwest National Laboratory, USA

Scientific Tracks Abstracts: Trends in Green chem

Abstract:

The 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 CO2 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, CO2- bidining organic liquids will be described. The PNNL developed CO2 capture technology are an attractive alternative to amine-based solvents, but they are plagued by high viscosities at high CO2 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 CO2 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 CO2 loadings. These efforts have led to a fundamental understanding of the underlying factors controlling viscosity and the development of several classes of green 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.

Email: Vanda.Glezakou@pnnl.gov