Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Theoretical analysis on the stability of 1-pyrenebutanoic acid,
  succinimidyl ester adsorbed on graphene   In this study, the adsorbed structure of 1-pyrenebutanoic acid, succinimidyl
ester (PASE) on graphene was theoretically investigated based on density
functional theory (DFT). We found two locally stable structures: a straight
structure with the chain-like part of butanoic acid succinimidyl ester (BSE)
lying down and a bent structure with the BSE part directing away from the
graphene surface keeping the pyrene (Py) part adsorbed on graphene. We
estimated the contribution of each part, i.e., the Py and BSE parts, to the
entire PASE adsorption to elucidate the adsorption mechanism. The BSE
contribution to the entire adsorption was found to be nonnegligible compared
with that of Py; however, the adsorption effect of the BSE part was secondary.
Kinematics analysis demonstrates that the direction of the BSE part can easily
change at the room temperature. Considering the hydration effect on the PASE
molecule, we applied a three dimensional reference interaction site model. The
solvent environment was found to contribute to the stabilization of the bent
PASE structure relative to the straight PASE structure. In a DFT simulation
including glycines, the contribution to stabilizing the bent PASE structure was
also found. Therefore, the effect of external environment around PASE is of
importance when the standing up process of the BSE part from the graphene
surface is considered.

23
The categories of this paper are: solv-int
10
The categories of this paper are: q-bio
28
The categories of this paper are: alg-geom
24
The categories of this paper are: dg-ga
2
The categories of this paper are: math
29
The categories of this paper are: funct-an
16
The categories of this paper are: stat
9
The categories of this paper are: nlin
3
The categories of this paper are: physics
19
The categories of this paper are: eess
22
The categories of this paper are: chao-dyn
0
The categories of this paper are: hep-ph
36
The categories of this paper are: cmp-lg
6
The categories of this paper are: astro-ph
33
The categories of this paper are: plasm-ph
20
The categories of this paper are: acc-phys