1 Introduction
2 Methods
2.1 Theoretical considerations
2.2 Computational details
3 Results and discussion
3.1 Applicability of the ISM
System | NP material | CNT material | Solvent |
---|---|---|---|
Co | Cobalt | Carbon OPLS-AA | Water TIP3P+0.145 mol L−1 NaCl |
A
cc
= 50 × 10−20 J |
\(\varepsilon_C = 0.2929\) kJ mol−1
|
A
ww
= 3.7 × 10−20 J | |
σ = 2.22 Å |
σ
C
= 3.55 Å |
\(\varepsilon_w =\) 0.155 kJ mol−1
| |
Uncharged |
\(144 \varepsilon_C=7 \times 10^{-20}\) J |
σ
w
= 2.9 Å | |
SiO2
| Silica | As above | As above |
A
cc
= 6.5 × 10−20 J | |||
σ = 3.36 Å | |||
Charge density: 0.1 C m−2
|