Title:
Simulation Study on Structure, Transport Proprerties, and Dielectric Properties of Aqueous Solutions of Bio-Molecules Used in Biofuel Cells
Author(s):
Matsunaga, S.
Document(s):
Paper
Abstract:
The structure, transport properties, and dielectric properties of bio-molecules, glucose, lactic acid, and glycolic acid, aqueous solution as a model for the anode of biofuel cells are investigated by molecular dynamics. The molecular structure of components of the solution and the atomic charges are optimized by the density functional theory (DFT) using Gaussian09. The distribution of constituent ions of the solution is investigated by a radial distribution function. The concentration dependence of dielectric constant for gluconolactone and gluconic acid anion in the solution are also examined.
Keywords:
modelling, liquid biofuel, green chemistry, biopolymers, molecular dynamics
Topic:
Bioenergy Integration
Subtopic:
Alternative Renewable Fuels and Hydrogen
Event:
29th European Biomass Conference and Exhibition
Session:
5CV.2.20
Pages:
1392 - 1395
ISBN:
978-88-89407-21-9
Paper DOI:
10.5071/29thEUBCE2021-5CV.2.20
Price:
FREE
