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"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
:link(lws,http://lammps.sandia.gov)
:link(ld,Manual.html)
:link(lc,Section_commands.html#comm)
:line
pair_style edpd command :h3
pair_style mdpd command :h3
pair_style mdpd/rhosum command :h3
pair_style tdpd command :h3
[Syntax:]
pair_style style args :pre
style = {edpd} or {mdpd} or {mdpd/rhosum} or {tdpd} :ulb,l
args = list of arguments for a particular style :l
{edpd} args = cutoff seed
cutoff = global cutoff for eDPD interactions (distance units)
seed = random # seed (integer) (if <= 0, eDPD will use current time as the seed)
{mdpd} args = T cutoff seed
T = temperature (temperature units)
cutoff = global cutoff for mDPD interactions (distance units)
seed = random # seed (integer) (if <= 0, mDPD will use current time as the seed)
{mdpd/rhosum} args =
{tdpd} args = T cutoff seed
T = temperature (temperature units)
cutoff = global cutoff for tDPD interactions (distance units)
seed = random # seed (integer) (if <= 0, tDPD will use current time as the seed) :pre
:ule
[Examples:]
pair_style edpd 1.58 9872598
pair_coeff * * 18.75 4.5 0.41 1.58 1.42E-5 2.0 1.58
pair_coeff 1 1 18.75 4.5 0.41 1.58 1.42E-5 2.0 1.58 power 10.54 -3.66 3.44 -4.10
pair_coeff 1 1 18.75 4.5 0.41 1.58 1.42E-5 2.0 1.58 power 10.54 -3.66 3.44 -4.10 kappa -0.44 -3.21 5.04 0.00 :pre
pair_style hybrid/overlay mdpd/rhosum mdpd 1.0 1.0 65689
pair_coeff 1 1 mdpd/rhosum 0.75
pair_coeff 1 1 mdpd -40.0 25.0 18.0 1.0 0.75 :pre
pair_style tdpd 1.0 1.58 935662
pair_coeff * * 18.75 4.5 0.41 1.58 1.58 1.0 1.0E-5 2.0
pair_coeff 1 1 18.75 4.5 0.41 1.58 1.58 1.0 1.0E-5 2.0 3.0 1.0E-5 2.0 :pre
[Description:]
The {edpd} style computes the pairwise interactions and heat fluxes
for eDPD particles following the formulations in
"(Li2014_JCP)"_#Li2014_JCP and "Li2015_CC"_#Li2015_CC. The time
evolution of an eDPD particle is governed by the conservation of
momentum and energy given by
:c,image(Eqs/pair_edpd_gov.jpg)
where the three components of <font size="4">F<sub>i</sub></font>
including the conservative force <font
size="4">F<sub>ij</sub><sup>C</sup></font>, dissipative force <font
size="4">F<sub>ij</sub><sup>D</sup></font> and random force <font
size="4">F<sub>ij</sub><sup>R</sup></font> are expressed as
:c,image(Eqs/pair_edpd_force.jpg)
in which the exponent of the weighting function <font
size="4"><i>s</i></font> can be defined as a temperature-dependent
variable. The heat flux between particles accounting for the
collisional heat flux <font size="4">q<sup>C</sup></font>, viscous
heat flux <font size="4">q<sup>V</sup></font>, and random heat flux
<font size="4">q<sup>R</sup></font> are given by
:c,image(Eqs/pair_edpd_heat.jpg)
where the mesoscopic heat friction <font size="4">&kappa;</font> is given by
:c,image(Eqs/pair_edpd_kappa.jpg)
with <font size="4">&upsilon;</font> being the kinematic
viscosity. For more details, see Eq.(15) in "(Li2014_JCP)"_#Li2014_JCP.
The following coefficients must be defined in eDPD system for each
pair of atom types via the "pair_coeff"_pair_coeff.html command as in
the examples above.
A (force units)
gamma (force/velocity units)
power_f (positive real)
cutoff (distance units)
kappa (thermal conductivity units)
power_T (positive real)
cutoff_T (distance units)
optional keyword = power or kappa :ul
The keyword {power} or {kappa} is optional. Both "power" and "kappa"
require 4 parameters <font size="4">c<sub>1</sub>, c<sub>2</sub>,
c<sub>4</sub>, c<sub>4</sub></font> showing the temperature dependence
of the exponent <center><font size="4"> <i>s</i>(<i>T</i>) =
power_f*(1+c<sub>1</sub>*(T-1)+c<sub>2</sub>*(T-1)<sup>2</sup>
+c<sub>3</sub>*(T-1)<sup>3</sup>+c<sub>4</sub>*(T-1)<sup>4</sup>)</font></center>
and of the mesoscopic heat friction <center><font size="4">
<i>s<sub>T</sub>(T)</i> =
kappa*(1+c<sub>1</sub>*(T-1)+c<sub>2</sub>*(T-1)<sup>2</sup>
+c<sub>3</sub>*(T-1)<sup>3</sup>+c<sub>4</sub>*(T-1)<sup>4</sup>)</font></center>
If the keyword {power} or {kappa} is not specified, the eDPD system
will use constant power_f and kappa, which is independent to
temperature changes.
:line
The {mdpd/rhosum} style computes the local particle mass density rho
for mDPD particles by kernel function interpolation.
The following coefficients must be defined for each pair of atom types
via the "pair_coeff"_pair_coeff.html command as in the examples above.
cutoff (distance units) :ul
:line
The {mdpd} style computes the many-body interactions between mDPD
particles following the formulations in
"(Li2013_POF)"_#Li2013_POF. The dissipative and random forces are in
the form same as the classical DPD, but the conservative force is
local density dependent, which are given by
:c,image(Eqs/pair_mdpd_force.jpg)
where the first term in <font size="4">F<sup>C</sup></font> with a
negative coefficient A < 0 stands for an attractive force within an
interaction range <font size="4">r<sub>c</sub></font>, and the second
term with B > 0 is the density-dependent repulsive force within an
interaction range <font size="4">r<sub>d</sub></font>.
The following coefficients must be defined for each pair of atom types via the
"pair_coeff"_pair_coeff.html command as in the examples above.
A (force units)
B (force units)
gamma (force/velocity units)
cutoff_c (distance units)
cutoff_d (distance units) :ul
:line
The {tdpd} style computes the pairwise interactions and chemical
concentration fluxes for tDPD particles following the formulations in
"(Li2015_JCP)"_#Li2015_JCP. The time evolution of a tDPD particle is
governed by the conservation of momentum and concentration given by
:c,image(Eqs/pair_tdpd_gov.jpg)
where the three components of <font size="4">F<sub>i</sub></font>
including the conservative force <font
size="4">F<sub>ij</sub><sup>C</sup></font>, dissipative force <font
size="4">F<sub>ij</sub><sup>D</sup></font> and random force <font
size="4">F<sub>ij</sub><sup>R</sup></font> are expressed as
:c,image(Eqs/pair_tdpd_force.jpg)
The concentration flux between two tDPD particles includes the Fickian
flux <font size="4">Q<sub>ij</sub><sup>D</sup></font> and random flux
<font size="4">Q<sub>ij</sub><sup>R</sup></font>, which are given by
:c,image(Eqs/pair_tdpd_flux.jpg)
where the parameters kappa and epsilon determine the strength of the
Fickian and random fluxes. <font size="4"><i>m</i><sub>s</sub></font>
is the mass of a single solute molecule. In general, <font
size="4"><i>m</i><sub>s</sub></font> is much smaller than the mass of
a tDPD particle <font size="4"><i>m</i></font>. For more details, see
"(Li2015_JCP)"_#Li2015_JCP.
The following coefficients must be defined for each pair of atom types via the
"pair_coeff"_pair_coeff.html command as in the examples above.
A (force units)
gamma (force/velocity units)
power_f (positive real)
cutoff (distance units)
cutoff_CC (distance units)
kappa_i (diffusivity units)
epsilon_i (diffusivity units)
power_cc_i (positive real) :ul
The last 3 values must be repeated Nspecies times, so that values for
each of the Nspecies chemical species are specified, as indicated by
the "I" suffix. In the first pair_coeff example above for pair_style
tdpd, Nspecies = 1. In the second example, Nspecies = 2, so 3
additional coeffs are specified (for species 2).
:line
[Example scripts]
There are example scripts for using all these pair styles in
examples/USER/meso. The example for an eDPD simulation models heat
conduction with source terms analog of periodic Poiseuille flow
problem. The setup follows Fig.12 in "(Li2014_JCP)"_#Li2014_JCP. The
output of the short eDPD simulation (about 2 minutes on a single core)
gives a temperature and density profiles as
:c,image(JPG/examples_edpd.jpg)
The example for a mDPD simulation models the oscillations of a liquid
droplet started from a liquid film. The mDPD parameters are adopted
from "(Li2013_POF)"_#Li2013_POF. The short mDPD run (about 2 minutes
on a single core) generates a particle trajectory which can
be visualized as follows.
:c,image(JPG/examples_mdpd_first.jpg,JPG/examples_mdpd.gif)
:c,image(JPG/examples_mdpd_last.jpg)
The first image is the initial state of the simulation. If you
click it a GIF movie should play in your browser. The second image
is the final state of the simulation.
The example for a tDPD simulation computes the effective diffusion
coefficient of a tDPD system using a method analogous to the periodic
Poiseuille flow. The tDPD system is specified with two chemical
species, and the setup follows Fig.1 in
"(Li2015_JCP)"_#Li2015_JCP. The output of the short tDPD simulation
(about one and a half minutes on a single core) gives the
concentration profiles of the two chemical species as
:c,image(JPG/examples_tdpd.jpg)
:line
[Mixing, shift, table, tail correction, restart, rRESPA info]:
The styles {edpd}, {mdpd}, {mdpd/rhosum} and {tdpd} do not support
mixing. Thus, coefficients for all I,J pairs must be specified explicitly.
The styles {edpd}, {mdpd}, {mdpd/rhosum} and {tdpd} do not support
the "pair_modify"_pair_modify.html shift, table, and tail options.
The styles {edpd}, {mdpd}, {mdpd/rhosum} and {tdpd} do not write
information to "binary restart files"_restart.html. Thus, you need
to re-specify the pair_style and pair_coeff commands in an input script
that reads a restart file.
[Restrictions:]
The pair styles {edpd}, {mdpd}, {mdpd/rhosum} and {tdpd} are part of
the USER-MESO package. It is only enabled if LAMMPS was built with
that package. See the "Making LAMMPS"_Section_start.html#start_3
section for more info.
[Related commands:]
"pair_coeff"_pair_coeff.html, "fix mvv/dpd"_fix_mvv_dpd.html,
"fix mvv/edpd"_fix_mvv_dpd.html, "fix mvv/tdpd"_fix_mvv_dpd.html,
"fix edpd/source"_fix_dpd_source.html, "fix tdpd/source"_fix_dpd_source.html,
"compute edpd/temp/atom"_compute_edpd_temp_atom.html,
"compute tdpd/cc/atom"_compute_tdpd_cc_atom.html
[Default:] none
:line
:link(Li2014_JCP)
[(Li2014_JCP)] Li, Tang, Lei, Caswell, Karniadakis, J Comput Phys,
265: 113-127 (2014). DOI: 10.1016/j.jcp.2014.02.003.
:link(Li2015_CC)
[(Li2015_CC)] Li, Tang, Li, Karniadakis, Chem Commun, 51: 11038-11040
(2015). DOI: 10.1039/C5CC01684C.
:link(Li2013_POF)
[(Li2013_POF)] Li, Hu, Wang, Ma, Zhou, Phys Fluids, 25: 072103 (2013).
DOI: 10.1063/1.4812366.
:link(Li2015_JCP)
[(Li2015_JCP)] Li, Yazdani, Tartakovsky, Karniadakis, J Chem Phys,
143: 014101 (2015). DOI: 10.1063/1.4923254.
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