Thermodynamic modeling and numerical simulation for the development of high-performance mesophase pitch-based carbon fibers

• Grant number: 16/08563-2
• Support Opportunities: Scholarships in Brazil - Post-Doctoral
• Start date: August 01, 2016
• End date: January 31, 2019
• Field of knowledge: Engineering - Mechanical Engineering - Thermal Engineering
• Principal Investigator: Adalberto Bono Maurizio Sacchi Bassi
• Grantee: Caio César Ferreira Florindo
• Host Institution: Instituto de Química (IQ). Universidade Estadual de Campinas (UNICAMP). Campinas , SP, Brazil

Abstract

Carbon fibers are fundamental components for the development of advanced composite materials. Their physical, thermal, and electrical properties, combined with a low density, make the carbon fibers a great interest material in various industrial branches. This project aims to propose a continuous mesoscopic model to study and describe the thermodynamic and mechanical properties of mesophase pitch-based fibers. In general, this study will attempt to cover all fiber production processes, but with special emphasis on the melt spinning stage of the mesophasic mixture. In addition, numerical simulations involving crystals orientation distribution functions will be performed in order to optimize thermodynamic and mechanical properties of the fibers. The continuum mesoscopic thermodynamics (CMT) will be used to describe the thermodynamic and mechanical behavior of the mesophasic mixture. In this approach, unlike traditional continuum thermodynamics, microscopic characteristics of the material are taken into account during the theoretical modeling and, consequently, a greater amount of information can be obtained. Thermodynamic restrictions for the mesophasic mixture will be determined by evaluating the second law of thermodynamics, together with the constitutive and balance equations. For this purpose, the Lagrange multipliers method proposed by Liu will be employed. The analysis of the crystals orientation distribution functions will be carried out through the resolution of the mesoscopic distribution function equation. Based on a method proposed in recent works, the calculations will be performed on the Wolfram Mathematica computer program. The initial and boundary conditions employed at the numerical simulation should be in accordance with the thermodynamic constraints obtained by CMT for the mesophasic mixture, because the validity of the proposed theoretical model will be first confirmed considering this accordance. Therefore, this project pioneers a novel and different thermodynamic approach in order to describe and predict the thermodynamic and mechanical properties of the mesophasic mixture. It is expected that the success of this new approach will optimize the experimental techniques employed in the production process stages, in order to reduce the manufacturing costs and to provide excellent material properties to high-performance carbon fibers. It is noteworthy that the proposed activities in this project will be conducted in scientific cooperation with Professor Christina Papenfuss at the University of Applied Sciences-Berlin (Hochschule für Technik und Wirtschaft Berlin) and at the Technische Universität Berlin. Professor Christina Papenfuss developed the continuum mesoscopic theory for liquid crystals and other complex materials.

Scientific publications

(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)

FERREIRA FLORINDO, CAIO CESAR; PAPENFUSS, CHRISTINA; SACCHI BASSI, ADALBERTO BONO MAURIZIO. On the description of the microdomains within carbon fiber precursory mesophase pitch: a mesoscopic continuum approach. JOURNAL OF MATHEMATICAL CHEMISTRY, v. 60, n. 9, p. 19-pg., 2022-08-13. (16/08563-2)

FLORINDO, CAIO CESAR FERREIRA; PAPENFUSS, CHRISTINA; BASSI, ADALBERTO BONO MAURIZIO SACCHI. Mesoscopic continuum thermodynamics for mixtures of particles with orientation. JOURNAL OF MATHEMATICAL CHEMISTRY, v. 55, n. 10, p. 1985-2003, NOV 2017. (16/08563-2)