diff --git a/doc/src/pair_aip_water_2dm.rst b/doc/src/pair_aip_water_2dm.rst index 5cee40edda..f480819ae4 100644 --- a/doc/src/pair_aip_water_2dm.rst +++ b/doc/src/pair_aip_water_2dm.rst @@ -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) `. +materials as described in :ref:`(Feng1) ` and :ref:`(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 `, 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).