Final Report Summary - ADVCARBONMATLS (Predicting the Properties of Carbonaceous Pitches via Molecular Modeling)
As we strive to develop more efficient and renewable means of providing for the world's energy needs, carbon is becoming an increasingly important advanced engineering material. Carbonaceous pitches have significant potential as starting materials for high thermal conductivity carbon fibers (3x that of copper) because of their low cost and high carbon content, but the molecular composition and liquid crystalline (i. e., mesophase)
properties of these pitches need to be tailored for a given product application (e. g., for heat dissipation in power semiconductor devices in hybrid and electric automobiles).
This project was a synergistic effort between experiment and modeling, with experimental data on the molecular composition of pitches providing input into the development of an atomistic,
molecular-mechanics-based (MMB) model for these oligomeric materials.
Over the course of this project, we significantly advanced our understanding of the composition of petroleum pitches on a molecular level. A key breakthrough was the development of a two-step, sequential fractionation technique for isolation of the individual oligomeric constituents of pitches for subsequent analysis and identification (Burgess and Thies, Carbon, 2011).
The peaks highlighted by the colored symbols (e. g., red triangles) are individual pitch species separated by 14-mol-wt increments, created by methyl groups distributed on the same polycyclic aromatic hydrocarbon (PAH) backbone. For example, the signal at 694. 9 is a penta-methylated trimer consisting of the monomers phenanthrene, pyrene, and benzo[a]pyrene connected by 5-membered rings. This work was deemed significant enough to receive a Best Paper Award in the Petroleum Chemistry Division at the Spring 2010 annual meeting of the American Chemical Society (ACS).
Thus, we recommend that OPLS parameters be used for future simulation work with pitches.
In summary, this project delivers to the molecular modeling community a set of force-field parameters valid for PAH systems, with these parameters now being available for the molecular design of carbonaceous pitches that will serve as ideal precursors for advanced carbon fibers with superior properties.
properties of these pitches need to be tailored for a given product application (e. g., for heat dissipation in power semiconductor devices in hybrid and electric automobiles).
This project was a synergistic effort between experiment and modeling, with experimental data on the molecular composition of pitches providing input into the development of an atomistic,
molecular-mechanics-based (MMB) model for these oligomeric materials.
Over the course of this project, we significantly advanced our understanding of the composition of petroleum pitches on a molecular level. A key breakthrough was the development of a two-step, sequential fractionation technique for isolation of the individual oligomeric constituents of pitches for subsequent analysis and identification (Burgess and Thies, Carbon, 2011).
The peaks highlighted by the colored symbols (e. g., red triangles) are individual pitch species separated by 14-mol-wt increments, created by methyl groups distributed on the same polycyclic aromatic hydrocarbon (PAH) backbone. For example, the signal at 694. 9 is a penta-methylated trimer consisting of the monomers phenanthrene, pyrene, and benzo[a]pyrene connected by 5-membered rings. This work was deemed significant enough to receive a Best Paper Award in the Petroleum Chemistry Division at the Spring 2010 annual meeting of the American Chemical Society (ACS).
Thus, we recommend that OPLS parameters be used for future simulation work with pitches.
In summary, this project delivers to the molecular modeling community a set of force-field parameters valid for PAH systems, with these parameters now being available for the molecular design of carbonaceous pitches that will serve as ideal precursors for advanced carbon fibers with superior properties.
