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update the doc file

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oywg11
2023-12-21 10:44:03 +08:00
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doc/src/pair_aip_water_2dm.rst
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@ -22,13 +22,24 @@ Examples
.. code-block:: LAMMPS
pair_style hybrid/overlay aip/water/2dm 16.0 1
pair_coeff * * aip/water/2dm COH.aip.water.2dm C Ow Hw
pair_coeff * * aip/water/2dm CBNOH.aip.water.2dm C Ow Hw
pair_style hybrid/overlay aip/water/2dm 16.0 lj/cut/tip4p/long 2 3 1 1 0.1546 10 8.5
pair_coeff 2 2 lj/cut/tip4p/long 8.0313e-3 3.1589 # O-O
pair_coeff 2 3 lj/cut/tip4p/long 0.0 0.0 # O-H
pair_coeff 3 3 lj/cut/tip4p/long 0.0 0.0 # H-H
pair_coeff * * aip/water/2dm COH.aip.water.2dm C Ow Hw
pair_coeff 2 2 lj/cut/tip4p/long 8.0313e-3 3.1589 # O-O
pair_coeff 2 3 lj/cut/tip4p/long 0.0 0.0 # O-H
pair_coeff 3 3 lj/cut/tip4p/long 0.0 0.0 # H-H
pair_coeff * * aip/water/2dm CBNOH.aip.water.2dm C Ow Hw
pair_style hybrid/overlay aip/water/2dm 16.0 lj/cut/tip4p/long 3 4 1 1 0.1546 10 8.5 coul/shield 16.0 1
pair_coeff 1*2 1*2 none
pair_coeff 3 3 lj/cut/tip4p/long 8.0313e-3 3.1589 # O-O
pair_coeff 3 4 lj/cut/tip4p/long 0.0 0.0 # O-H
pair_coeff 4 4 lj/cut/tip4p/long 0.0 0.0 # H-H
pair_coeff * * aip/water/2dm CBNOH.aip.water.2dm i B N Ow Hw
pair_coeff 1 3 coul/shield 1.333
pair_coeff 1 4 coul/shield 1.333
pair_coeff 2 3 coul/shield 1.333
pair_coeff 2 4 coul/shield 1.333
Description
"""""""""""
@ -37,7 +48,7 @@ Description
The *aip/water/2dm* style computes the anisotropic interfacial potential
(AIP) potential for interfaces of water with two-dimensional (2D)
materials as described in :ref:`(Feng) <Feng>`.
materials as described in :ref:`(Feng1) <Feng1>` and :ref:`(Feng2) <Feng2>`.
.. math::
@ -67,7 +78,7 @@ larger than :math:`r_c` :doc:`pair_style ilp_graphene_hbn
oxygen-hydrogen bonds and the normal vector of the central oxygen
atom is defined as their average.
The provided parameter file, ``COH.aip.water.2dm``, is intended for use
The provided parameter file, ``CBNOH.aip.water.2dm``, is intended for use
with *metal* :doc:`units <units>`, with energies in meV. Two additional
parameters, *S*, and *rcut* are included in the parameter file. *S* is
designed to facilitate scaling of energies; *rcut* is the cutoff for an
@ -77,7 +88,7 @@ the calculation of the normals for all atom pairs.
.. note::
The parameters presented in the provided parameter file,
``COH.aip.water.2dm``, are fitted with the taper function enabled by
``CBNOH.aip.water.2dm``, are fitted with the taper function enabled by
setting the cutoff equal to 16.0 Angstrom. Using a different cutoff
or taper function setting should be carefully checked as they can
lead to significant errors. These parameters provide a good
@ -134,7 +145,7 @@ if LAMMPS was built with that package. See the :doc:`Build package
This pair style requires the newton setting to be *on* for pair
interactions.
The ``COH.aip.water.2dm`` potential file provided with LAMMPS is
The ``CBNOH.aip.water.2dm`` potential file provided with LAMMPS is
parameterized for *metal* units. You can use this pair style with any
LAMMPS units, but you would need to create your own potential file with
parameters in the appropriate units, if your simulation does not use
@ -162,6 +173,10 @@ tap_flag = 1
----------
.. _Feng:
.. _Feng1:
**(Feng)** Z. Feng and W. Ouyang et al., J. Phys. Chem. C. 127, 8704-8713 (2023).
**(Feng1)** Z. Feng, ..., and W. Ouyang, J. Phys. Chem. C. 127(18), 8704-8713 (2023).
.. _Feng2:
**(Feng2)** Z. Feng, ..., and W. Ouyang, Langmuir 39(50), 18198-18207 (2023).