Table 1

Parameters for carbon-carbon, carbon-water, and water-water interactions are chosen according to Guo et al. [40] and Walther et al. [41]

Carbon-carbon interactions


47890 kJ·mol-1·nm-2

562.2 kJ·mol-1

25.12 kJ·mol-1

ϵCC

0.4396 kJ·mol-1

σCC

3.851 Å


Carbon-oxygen interactions


ϵCO

0.3126 kJ·mol-1

σCO

3.19 Å


Oxygen-oxygen interactions


ϵOO

0.6502 kJ·mol-1

σOO

3.166 Å


Oxygen-hydrogen interactions


qO

-0.82e

qH

0.41 e


Chiavazzo and Asinari Nanoscale Research Letters 2011 6:249   doi:10.1186/1556-276X-6-249

Open Data