Determination of the Diffusion Coefficients of Binary CH4 and C2H6 in a Supercritical CO2 Environment (500–2000 K and 100–1000 atm) by Molecular Dynamics Simulations

Author:

Wang Chun-Hung12ORCID,Manikantachari (Raghu) K. R. V.3,Masunov Artëm E.24,Vasu Subith S.3ORCID

Affiliation:

1. Department of Science, Northland Pioneer College, Little Colorado Campus, Winslow, AZ 86047, USA

2. NanoScience Technology Center, University of Central Florida, Orlando, FL 32826, USA

3. Center for Advanced Turbomachinery and Energy Research (CATER), Department of Mechanical and Aerospace Engineering, University of Central Florida, Orlando, FL 32816, USA

4. School of Modeling, Simulation, and Training, University of Central Florida, Orlando, FL 32826, USA

Abstract

The self-diffusion coefficients of carbonaceous fuels in a supercritical CO2 environment provide transport information that can help us understand the Allam Cycle mechanism at a high pressure of 300 atm. The diffusion coefficients of pure CO2 and binary CO2/CH4 and CO2/C2H6 at high temperatures (500 K~2000 K) and high pressures (100 atm~1000 atm) are determined by molecular dynamics simulations in this study. Increasing the temperature leads to an increase in the diffusion coefficient, and increasing the pressure leads to a decrease in the diffusion coefficients for both methane and ethane. The diffusion coefficient of methane at 300 atm is approximately 0.012 cm2/s at 1000 K and 0.032 cm2/s at 1500 K. The diffusion coefficient of ethane at 300 atm is approximately 0.016 cm2/s at 1000 K and 0.045 cm2/s at 1500 K. The understanding of diffusion coefficients potentially leads to the reduction in fuel consumption and minimization of greenhouse gas emissions in the Allam Cycle.

Funder

Department of Energy

UCF

Publisher

MDPI AG

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