Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: A simple function for calculating the interaction between a molecule and
  a graphene sheet   We present a novel potential model for calculating the interaction between a
molecule and a single graphene sheet. The dispersion/repulsion, induction,
dipole-quadrupole, quadrupole-quadrupole interactions between a fluid molecule
and a graphene sheet are described by integrated functions that are only
dependent on the separation between the molecule and the graphene along its
planar normal. The derived potential functions are in excellent agreement with
the computationally demanding atom-explicit summation method. Typical errors of
the integrated potential are less than 2% in the energy minimum compared with
the exact atom-explicit summation. To examine the practical effectiveness of
the newly developed functions, Monte Carlo simulations were performed to model
the adsorption of two representative gases in graphene sheets using both the
integrated and atom-explicit potentials. The integrated potential results in
same adsorption isotherms and density profiles for the adsorbed phase while it
only requires negligible computing time compared with that using the
atom-explicit method. The newly developed potential functions provide a simple
and accurate approach to calculating the physical interaction between molecules
and graphene sheets.

32
The categories of this paper are: atom-ph
24
The categories of this paper are: dg-ga
36
The categories of this paper are: cmp-lg
18
The categories of this paper are: econ
21
The categories of this paper are: adap-org
1
The categories of this paper are: cs
29
The categories of this paper are: funct-an
2
The categories of this paper are: math
20
The categories of this paper are: acc-phys
0
The categories of this paper are: hep-ph
6
The categories of this paper are: astro-ph
3
The categories of this paper are: physics
12
The categories of this paper are: nucl-th
17
The categories of this paper are: q-fin
33
The categories of this paper are: plasm-ph
10
The categories of this paper are: q-bio