Open AccessLocal Ordered Structure of Propylene Carbonate in Slit-Shaped Carbon Nanopores by GCMC Simulation
Author(s) -
Tomonori Ohba,
Katsumi Kaneko,
Hirofumi Kanoh
Publication year - 2011
Publication title -
isrn nanotechnology
Language(s) - English
Resource type - Journals
eISSN - 2090-6072
pISSN - 2090-6064
DOI - 10.5402/2011/708927
Subject(s) - nanopore , propylene carbonate , materials science , electrolyte , molecule , chemical physics , adsorption , intermolecular force , carbon fibers , supercapacitor , chemical engineering , electric double layer capacitor , molecular dynamics , nanotechnology , computational chemistry , chemistry , composite material , electrode , electrochemistry , organic chemistry , composite number , engineering
An electric double-layer capacitor (EDLC) has high potential for storing electrical energy at a high power density. It was reported that a narrow nanopore system provides higher performance of EDLCs. In such a system, propylene carbonate (PC) is generally used as a solvent in EDLCs. Hence, the structure of PC in the slit-shaped carbon nanopores should be investigated to reveal the EDLC mechanism. In this paper, grand canonical Monte Carlo simulation of PC adsorbed in nanopores was performed to elucidate molecular-level understanding of the influence of PC on the EDLC performance. PC molecules have a highly ordered structure and longer intermolecular distances in nanopores of a pore width less than 0.7 nm. Thus, the highly ordered and low-density structure formation of the adsorbed PC molecules in narrow nanopores provides a permeation path for electrolytes through nanopores, indicating high-performance EDLCs.
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