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b/doc/src/Eqs/pair_drip.tex new file mode 100644 index 0000000000..3b7a3ea991 --- /dev/null +++ b/doc/src/Eqs/pair_drip.tex @@ -0,0 +1,15 @@ +\documentclass[12pt]{article} +\usepackage{amsmath} +\usepackage{bm} + +\begin{document} + +\begin{eqnarray*} +E &=& \frac{1}{2} \sum_{i} \sum_{j\notin\text{layer}\,i} (\phi_{ij} + \phi_{ji}) \\ +\phi_{ij} &=& f_\text{c}(x_r) \left[ e^{-\lambda(r_{ij} - z_0 )} \left[C+f(\rho_{ij})+ g(\rho_{ij}, \{\alpha_{ij}^{(m)}\}) \right]- A\left (\frac{z_0}{r_{ij}} \right)^6 \right] \\ +\end{eqnarray*} + + + + +\end{document} \ No newline at end of file diff --git a/doc/src/pair_drip.txt b/doc/src/pair_drip.txt new file mode 100644 index 0000000000..fada61a329 --- /dev/null +++ b/doc/src/pair_drip.txt @@ -0,0 +1,139 @@ +"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Commands_all.html) + +:line + +pair_style drip command :h3 + +[Syntax:] + +pair_style hybrid/overlay drip \[styles ...\] :pre + +styles = other styles to be overlayed with drip (optional) :ul + +[Examples:] + +pair_style hybrid/overlay drip +pair_coeff * * none +pair_coeff * * drip C.drip C :pre + +pair_style hybrid/overlay drip rebo +pair_coeff * * drip C.drip C +pair_coeff * * rebo CH.airebo C :pre + +pair_style hybrid/overlay drip rebo +pair_coeff * * drip C.drip C NULL +pair_coeff * * rebo CH.airebo C H :pre + + +[Description:] + +Style {drip} computes the interlayer interactions of layered materials using +the dihedral-angle-corrected registry-dependent (DRIP) potential as described +in "(Wen)"_#Wen1, which is based on the "(Kolmogorov)"_#Kolmogorov1 potential +and provides an improvded prediction for forces. +The total potential energy of a system is + +:c,image(Eqs/pair_drip.jpg) + +where the {r^-6} term models the attractive London dispersion, +the exponential term is designed to capture the registry effect due to +overlapping {pi} bonds, and {fc} is a cutoff function. + + +This potential (DRIP) only provides the interlayer interactions between +graphene layers. So, to perform a realistic simulation, it should be used in +combination with an intralayer potential such as "REBO"_pair_airebo.html and +"Tersoff"_pair_tersoff.html. +To keep the intralayer interactions unaffected, we should avoid applying DRIP +to contribute energy to intralayer interactions. This can be achieved by +assigning different molecular IDs to atoms in different layers, and DRIP is +implemented such that only atoms with different molecular ID can interact with +each other. For this purpose, "atom style"_atom_style.html "molecular" or +"full" has to be used. + +On the other way around, "REBO"_pair_airebo.html ("Tersoff"_pair_tersoff.html +or any other potential used to provide the intralayer interactions) should not +interfere with the interlayer interactions described by DRIP. This is typically +automatically achieved using the commands provided in the {Examples} section +above, since the cutoff distance for carbon-carbon interaction in the intralayer +potentials (e.g. 2 Angstrom for "REBO"_pair_airebo.html) is much smaller than +the equilibrium layer distance of graphene layers (about 3.4 Angstrom). +If you want, you can enforce this by assigning different atom types to atoms in +different layers, and apply an intralayer potential to one atom type. +See "pair_hybrid"_pair_hybrid.html for details. + +:line + +The "pair_coeff"_pair_coeff.html command for DRIP takes {4+N} arguments, where +{N} is the number of LAMMPS atom types. The fist three arguments must be fixed +to be {* * drip}, the fourth argument is the path to the DRIP parameter file, +and the remaining N arguments specifying the mapping between element in the +parameter file and atom types. For example, if your LAMMPS simulation has 3 atom +types and you want all of them to be C, you would use the following pair_coeff +command: + +pair_coeff * * drip C.drip C C C :pre + +If a mapping value is specified as NULL, the mapping is not performed. This +could be useful when DRIP is used to model part of the system where other +element exists. Suppose you have a hydrocarbon system, with C of atom type 1 +and H of atom type 2, you can use the following command to inform DRIP not to +model H atoms: + +pair_style hybrid/overlay drip rebo +pair_coeff * * drip C.drip C NULL +pair_coeff * * rebo CH.airebo C H :pre + +NOTE: The parameter file developed in "(Wen)"_#Wen1 is provided with LAMMPS (see +the "potentials" directory). + + + +:line + +[Mixing, shift, table, tail correction, and restart info]: + +This pair style does not support the pair_modify mix, shift, table, +and tail options. + +This pair style does not write their information to binary restart files, since +it is stored in potential files. Thus, you need to re-specify the pair_style and +pair_coeff commands in an input script that reads a restart file. + +[Restrictions:] + +This pair style is part of the USER-MISC package. It is only enabled if LAMMPS +was built with that package. See the "Build package"_Build_package.html doc +page for more info. + +This pair potential requires the "newton"_newton.html setting to be "on" for +pair interactions. + + +The {C.drip} parameter file provided with LAMMPS (see the "potentials" +directory) is parameterized for metal "units"_units.html. You can use the DRIP +potential with any LAMMPS units, but you would need to create your own cutstom +parameter file with coefficients listed in the appropriate units, if your +simulation doesn't use "metal" units. + + +[Related commands:] + +"pair_style lebedeva_z"_pair_lebedeva_z.html, +"pair_style kolmogorov/crespi/z"_pair_kolmogorov_crespi_z.html, +"pair_style kolmogorov/crespi/full"_pair_kolmogorov_crespi_full.html, +"pair_style ilp/graphene/hbn"_pair_ilp_graphene_hbn.html. + + +:line + +:link(Wen1) +[(Wen)] M. Wen, S. Carr, S. Fang, E. Kaxiras, and E. B. Tadmor, Phys. Rev. B, 98, 235404 (2018) + +:link(Kolmogorov1) +[(Kolmogorov)] A. N. Kolmogorov, V. H. Crespi, Phys. Rev. B 71, 235415 (2005) + diff --git a/doc/src/pairs.txt b/doc/src/pairs.txt index 30dcc8fd4b..fc9ad974bc 100644 --- a/doc/src/pairs.txt +++ b/doc/src/pairs.txt @@ -31,6 +31,7 @@ Pair Styles :h1 pair_dipole pair_dpd pair_dpd_fdt + pair_drip pair_dsmc pair_eam pair_edip diff --git a/src/USER-MISC/README b/src/USER-MISC/README index 9adc817986..a9d8f8a4a7 100644 --- a/src/USER-MISC/README +++ b/src/USER-MISC/README @@ -70,6 +70,7 @@ pair_style buck/mdf, Paolo Raiteri, p.raiteri at curtin.edu.au, 2 Dec 15 pair_style coul/diel, Axel Kohlmeyer, akohlmey at gmail.com, 1 Dec 11 pair_style coul/shield, Wengen Ouyang (Tel Aviv University), w.g.ouyang at gmail dot com, 30 Mar 18 pair_style dipole/sf, Mario Orsi, orsimario at gmail.com, 8 Aug 11 +pair_style drip, Mingjian Wen, University of Minnesota, wenxx151 at umn.edu, 17 Apr 19 pair_style edip, Luca Ferraro, luca.ferraro at caspur.it, 15 Sep 11 pair_style extep, Jaap Kroes (Radboud U), jaapkroes at gmail dot com, 28 Nov 17 pair_style gauss/cut, Axel Kohlmeyer, akohlmey at gmail.com, 1 Dec 11