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Predicting the Properties of Carbonaceous Pitches via Molecular Modeling (AdvCarbonMatls)
Start date: 01 Mar 2009, End date: 31 Aug 2011 PROJECT  FINISHED 

The dramatic escalation in energy prices over the past year has brought a new sense of urgency to the development of strong but lightweight advanced materials for increased fuel efficiency. With one-fifth the weight of steel and equal or superior properties, advanced carbon materials are clearly a key solution to today’s energy problems. Because of their exceptional stiffness and ultra-high thermal conductivity (4 times that of copper), the potential market and value to society of inexpensive, pitch-based carbon fiber with a good balance of properties is enormous. Unfortunately, the current processes for converting pitches into graphitic structures are much more of an art than a science, with the molecular composition of the starting pitches, a broad mol wt distribution (MWD) of polycyclic aromatic hydrocarbons (PAHs), being largely unknown. We propose a collaborative effort between Clemson University (USA) and NTUA (Greece), with experimental work at Clemson University providing critical input into the development at NTUA of experimentally validated atomistic and mesoscale models for carbonaceous, pitch-derived oligomers. The objectives for the proposed work at NTUA are as follows: 1. Use Clemson’s unique dense-gas extraction (DGE) technique to isolate oligomeric fractions (i.e., monomer through tetramer) of narrow and well-defined MWD from raw carbonaceous pitches. 2. With the experimentally obtained molecular structures and number distributions from Clemson as input, use molecular dynamics (MD) and replica exchange MD (REMD) to predict the experimentally measured phase densities, softening points, and heat capacities for each oligomeric fraction of pitch. 3. Use the above atomistic MD work to guide the development of mesoscale models for carbonaceous oligomers. 4. Use mesoscale models to predict the relationship between the oligomeric composition of pitches and their thermodynamic and transport properties.
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