ADVCARBONMATLS · Predicting the Properties of Carbonaceous Pitches via Molecular Modeling
7РП — „Хора“ (Действия „Мария Кюри“)
- Период
- 2009-03-01 → 2011-08-31
- Финансиране от ЕС
- 100 110 €
- Участници
- 1
- Схема
- MC-IIF
Линиите свързват координатора с партньорите.
Накратко на български
Въглеродните смоли се анализират чрез молекулярно моделиране, за да се разбере съставът им от полициклични ароматни въглеводороди. Това помага за създаването на въглеродни влакна с висока топлопроводимост, които могат да отвеждат топлината в силовите полупроводници на електрическите автомобили.
Кратко обяснение, генерирано от езиков модел по текста на CORDIS. Оригиналът е по-долу.
Резултати накратко
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.
Текст от CORDIS, на английски · Данни: CORDIS, © Европейски съюз
Цел на проекта
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.
Оригинален текст от CORDIS (на английски).
Участници
- ETHNICON METSOVION POLYTECHNION · ATHINAКоординаторГърция
Връзки
Данни: CORDIS, © Европейски съюз