183 lines
6.8 KiB
ReStructuredText
183 lines
6.8 KiB
ReStructuredText
.. index:: pair_style aip/water/2dm
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.. index:: pair_style aip/water/2dm/opt
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pair_style aip/water/2dm command
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===================================
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Accelerator Variant: *aip/water/2dm/opt*
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Syntax
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""""""
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.. code-block:: LAMMPS
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pair_style [hybrid/overlay ...] aip/water/2dm cutoff tap_flag
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* cutoff = global cutoff (distance units)
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* tap_flag = 0/1 to turn off/on the taper function
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Examples
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""""""""
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.. code-block:: LAMMPS
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pair_style hybrid/overlay aip/water/2dm 16.0 1
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pair_coeff * * aip/water/2dm CBNOH.aip.water.2dm C Ow Hw
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pair_style hybrid/overlay aip/water/2dm 16.0 lj/cut/tip4p/long 2 3 1 1 0.1546 10 8.5
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pair_coeff 2 2 lj/cut/tip4p/long 8.0313e-3 3.1589 # O-O
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pair_coeff 2 3 lj/cut/tip4p/long 0.0 0.0 # O-H
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pair_coeff 3 3 lj/cut/tip4p/long 0.0 0.0 # H-H
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pair_coeff * * aip/water/2dm CBNOH.aip.water.2dm C Ow Hw
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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
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pair_coeff 1*2 1*2 none
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pair_coeff 3 3 lj/cut/tip4p/long 8.0313e-3 3.1589 # O-O
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pair_coeff 3 4 lj/cut/tip4p/long 0.0 0.0 # O-H
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pair_coeff 4 4 lj/cut/tip4p/long 0.0 0.0 # H-H
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pair_coeff * * aip/water/2dm CBNOH.aip.water.2dm B N Ow Hw
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pair_coeff 1 3 coul/shield 1.333
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pair_coeff 1 4 coul/shield 1.333
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pair_coeff 2 3 coul/shield 1.333
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pair_coeff 2 4 coul/shield 1.333
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Description
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"""""""""""
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.. versionadded:: 15Jun2023
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The *aip/water/2dm* style computes the anisotropic interfacial potential
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(AIP) potential for interfaces of water with two-dimensional (2D)
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materials as described in :ref:`(Feng1) <Feng1>` and :ref:`(Feng2) <Feng2>`.
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.. math::
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E = & \frac{1}{2} \sum_i \sum_{j \neq i} V_{ij} \\
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V_{ij} = & \mathrm{Tap}(r_{ij})\left \{ e^{-\alpha (r_{ij}/\beta -1)}
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\left [ \epsilon + f(\rho_{ij}) + f(\rho_{ji})\right ] -
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\frac{1}{1+e^{-d\left [ \left ( r_{ij}/\left (s_R \cdot r^{eff} \right ) \right )-1 \right ]}}
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\cdot \frac{C_6}{r^6_{ij}} \right \}\\
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\rho_{ij}^2 = & r_{ij}^2 - (\mathbf{r}_{ij} \cdot \mathbf{n}_i)^2 \\
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\rho_{ji}^2 = & r_{ij}^2 - (\mathbf{r}_{ij} \cdot \mathbf{n}_j)^2 \\
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f(\rho) = & C e^{ -( \rho / \delta )^2 } \\
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\mathrm{Tap}(r_{ij}) = & 20\left ( \frac{r_{ij}}{R_{cut}} \right )^7 -
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70\left ( \frac{r_{ij}}{R_{cut}} \right )^6 +
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84\left ( \frac{r_{ij}}{R_{cut}} \right )^5 -
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35\left ( \frac{r_{ij}}{R_{cut}} \right )^4 + 1
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Where :math:`\mathrm{Tap}(r_{ij})` is the taper function which provides
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a continuous cutoff (up to third derivative) for interatomic separations
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larger than :math:`r_c` :doc:`pair_style ilp_graphene_hbn
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<pair_ilp_graphene_hbn>`.
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.. note::
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This pair style uses the atomic normal vector definition from
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:ref:`(Feng1) <Feng1>`), where the atomic normal vectors of the
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hydrogen atoms are assumed to lie along the corresponding
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oxygen-hydrogen bonds and the normal vector of the central oxygen
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atom is defined as their average.
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The provided parameter file, ``CBNOH.aip.water.2dm``, is intended for use
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with *metal* :doc:`units <units>`, with energies in meV. Two additional
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parameters, *S*, and *rcut* are included in the parameter file. *S* is
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designed to facilitate scaling of energies; *rcut* is the cutoff for an
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internal, short distance neighbor list that is generated for speeding up
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the calculation of the normals for all atom pairs.
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.. note::
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The parameters presented in the provided parameter file,
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``CBNOH.aip.water.2dm``, are fitted with the taper function enabled by
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setting the cutoff equal to 16.0 Angstrom. Using a different cutoff
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or taper function setting should be carefully checked as they can
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lead to significant errors. These parameters provide a good
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description in both short- and long-range interaction regimes. This
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is essential for simulations in high pressure regime (i.e., the
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interlayer distance is smaller than the equilibrium distance).
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This potential must be used in combination with hybrid/overlay. Other
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interactions can be set to zero using :doc:`pair_coeff settings
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<pair_coeff>` with the pair style set to *none*\ .
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This pair style tallies a breakdown of the total interlayer potential
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energy into sub-categories, which can be accessed via the :doc:`compute
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pair <compute_pair>` command as a vector of values of length 2. The 2
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values correspond to the following sub-categories:
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1. *E_vdW* = vdW (attractive) energy
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2. *E_Rep* = Repulsive energy
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To print these quantities to the log file (with descriptive column
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headings) the following commands could be included in an input script:
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.. code-block:: LAMMPS
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compute 0 all pair aip/water/2dm
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variable Evdw equal c_0[1]
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variable Erep equal c_0[2]
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thermo_style custom step temp epair v_Erep v_Evdw
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----------
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.. include:: accel_styles.rst
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----------
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Mixing, shift, table, tail correction, restart, rRESPA info
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"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
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This pair style does not support the pair_modify mix, shift, table, and
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tail options.
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This pair style does not write their information to binary restart
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files, since it is stored in potential files. Thus, you need to
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re-specify the pair_style and pair_coeff commands in an input script
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that reads a restart file.
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Restrictions
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""""""""""""
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This pair style is part of the INTERLAYER package. It is only enabled
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if LAMMPS was built with that package. See the :doc:`Build package
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<Build_package>` page for more info.
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This pair style requires the newton setting to be *on* for pair
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interactions.
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The ``CBNOH.aip.water.2dm`` potential file provided with LAMMPS is
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parameterized for *metal* units. You can use this pair style with any
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LAMMPS units, but you would need to create your own potential file with
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parameters in the appropriate units, if your simulation does not use
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*metal* units.
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Related commands
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""""""""""""""""
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:doc:`pair_coeff <pair_coeff>`,
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:doc:`pair_none <pair_none>`,
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:doc:`pair_style hybrid/overlay <pair_hybrid>`,
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:doc:`pair_style drip <pair_drip>`,
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:doc:`pair_style ilp_tmd <pair_ilp_tmd>`,
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:doc:`pair_style saip_metal <pair_saip_metal>`,
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:doc:`pair_style ilp_graphene_hbn <pair_ilp_graphene_hbn>`,
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:doc:`pair_style pair_kolmogorov_crespi_z <pair_kolmogorov_crespi_z>`,
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:doc:`pair_style pair_kolmogorov_crespi_full <pair_kolmogorov_crespi_full>`,
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:doc:`pair_style pair_lebedeva_z <pair_lebedeva_z>`,
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:doc:`pair_style pair_coul_shield <pair_coul_shield>`.
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Default
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"""""""
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tap_flag = 1
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----------
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.. _Feng1:
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**(Feng1)** Z. Feng, ..., and W. Ouyang, J. Phys. Chem. C. 127(18), 8704-8713 (2023).
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.. _Feng2:
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**(Feng2)** Z. Feng, ..., and W. Ouyang, Langmuir 39(50), 18198-18207 (2023).
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