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compute surf command

Syntax:

compute ID surf group-ID mix-ID value1 value2 ... 

Examples:

compute 1 surf all all n press eng
compute mine surf sphere species press shx shy shz 

These commands will dump time averages for each species and each surface element to a dump file every 1000 steps:

compute 1 surf all species n press shx shy shz
fix 1 ave/surf all 10 100 1000 c_1[*]
dump 1 surf all 1000 tmp.surf id f_1[*] 

These commands will time-average the force on each surface element then sum them across element to compute drag (fx) and lift (fy) on the body:

compute 1 surf all all fx fy
fix 1 ave/surf all 10 100 1000 c_1[*]
compute 2 reduce sum f_1[1] f_1[2]
stats 1000
stats_style step cpu np c_2[1] c_2[2] 

Description:

Define a computation that calculates one or more values for each surface element in a surface element group, based on the particles that collide with that element. The values are summed for each group of species in the specified mixture. See the mixture command for how a set of species can be partitioned into groups. Only surface elements in the surface group specified by group-ID are included in the calculations. See the group surf command for info on how surface elements can be assigned to surface groups.

Surface elements are triangles for 3d simulations and line segments for 2d simulations. See the read_surf command for details.

Note that when a particle collides with a surface element, it can bounce off (possibly as a different species), be captured by the surface (vanish), or a 2nd particle can also be emitted. The formulas below account for all the possible outcomes. For example, the kinetic energy flux ke onto a suface element for a single collision includes a positive contribution from the incoming particle and negative contributions from 0, 1, or 2 outgoing particles. The exception is the n and nwt values which simply tally counts of particles colliding with the surface element.

Also note that all values for a collision are tallied based on the species group of the incident particle. Quantities associated with outgoing particles are part of the same tally, even if they are in different species groups.

The results of this compute can be used by different commands in different ways. The values for a single timestep can be output by the dump surf command.

The values over many sampling timesteps can be averaged by the fix ave/surf command. It does its averaging as if the particles striking the surface element at each sampling timestep were combined together into one large set to compute the formulas below. The answer is then divided by the number of sampling timesteps if it is not otherwise normalized by the number of particles. Note that in general this is a different normalization than taking the values produced by the formulas below for a single timestep, summing them over the sampling timesteps, and then dividing by the number of sampling steps. However for the current values listed below, the two normalization methods are the same.

NOTE: If particle weighting is enabled via the global weight command, then all of the values below are scaled by the weight assigned to the grid cell in which the particle collision with the surface element occurs. The only exception is the the n value, which is NOT scaled by the weight; it is a simple count of particle collisions with the surface element.


The n value counts the number of particles in the group striking the surface element.

The nwt value counts the number of particles in the group striking the surface element and weights the count by the weight assigned to the grid cell in which the particle collision with the surface element occurs. The nwt quantity will only be different than n if particle weighting is enabled via the global weight command.

The mflux value calculates the mass flux imparted to the surface element by particles in the group. This is computed as

Mflux = Sum_i (mass_i) / (A * dt / fnum) 

where the sum is over all contributing particle masses, normalized by A = the area of the surface element, dt = the timestep, and fnum = the real/simulated particle ratio set by the global fnum command.

The fx, fy, fz values calculate the components of force extered on the surface element by particles in the group, with respect to the x, y, z coordinate axes. These are computed as

p_delta = mass * (V_post - V_pre)
Px = - Sum_i (p_delta_x) / (dt / fnum)
Py = - Sum_i (p_delta_y) / (dt / fnum)
Pz = - Sum_i (p_delta_z) / (dt / fnum) 

where p_delta is the change in momentum of a particle, whose velocity changes from V_pre to V_post when colliding with the surface element. The force exerted on the surface element is the sum over all contributing p_delta, normalized by dt and fnum as defined before.

The press value calculates the pressure P exerted on the surface element in the normal direction by particles in the group, such that outward pressure is positive. This is computed as

p_delta = mass * (V_post - V_pre)
P = Sum_i (p_delta_i dot N) / (A * dt / fnum) 

where p_delta, V_pre, V_post, dt, fnum are defined as before. The pressure exerted on the surface element is the sum over all contributing p_delta dotted into the outward normal N of the surface element, also normalized by A = the area of the surface element.

The px, py, pz values calculate the normal pressure Px, Py, Pz extered on the surface element in the direction of its normal by particles in the group, with respect to the x, y, z coordinate axes. These are computed as

p_delta = mass * (V_post - V_pre)
p_delta_n = (p_delta dot N) N
Px = - Sum_i (p_delta_n_x) / (A * dt / fnum)
Py = - Sum_i (p_delta_n_y) / (A * dt / fnum)
Pz = - Sum_i (p_delta_n_z) / (A * dt / fnum) 

where p_delta, V_pre, V_post, N, A, and dt are defined as before. P_delta_n is the normal component of the change in momentum vector p_delta of a particle. P_delta_n_x (and y,z) are its x, y, z components.

The shx, shy, shz values calculate the shear pressure Sx, Sy, Sz extered on the surface element in the tangential direction to its normal by particles in the group, with respect to the x, y, z coordinate axes. These are computed as

p_delta = mass * (V_post - V_pre)
p_delta_t = p_delta - (p_delta dot N) N
Sx = - Sum_i (p_delta_t_x) / (A * dt / fnum)
Sy = - Sum_i (p_delta_t_y) / (A * dt / fnum)
Sz = - Sum_i (p_delta_t_z) / (A * dt / fnum) 

where p_delta, V_pre, V_post, N, A, and dt are defined as before. P_delta_t is the tangential component of the change in momentum vector p_delta of a particle. P_delta_t_x (and y,z) are its x, y, z components.

The ke value calculates the kinetic energy flux Eflux imparted to the surface element by particles in the group, such that energy lost by a particle is a positive flux. This is computed as

e_delta = 1/2 mass (V_post^2 - V_pre^2)
Eflux = - Sum_i (e_delta) / (A * dt / fnum) 

where e_delta is the kinetic energy change in a particle, whose velocity changes from V_pre to V_post when colliding with the surface element. The energy flux imparted to the surface element is the sum over all contributing e_delta, normalized by A = the area of the surface element and dt = the timestep and fnum = the real/simulated particle ratio set by the global fnum command.

The erot value calculates the rotational energy flux Eflux imparted to the surface element by particles in the group, such that energy lost by a particle is a positive flux. This is computed as

e_delta = Erot_post - Erot_pre
Eflux = - Sum_i (e_delta) / (A * dt / fnum) 

where e_delta is the rotational energy change in a particle, whose internal rotational energy changes from Erot_pre to Erot_post when colliding with the surface element. The flux equation is the same as for the ke value.

The evib value calculates the vibrational energy flux Eflux imparted to the surface element by particles in the group, such that energy lost by a particle is a positive flux. This is computed as

e_delta = Evib_post - Evib_pre
Eflux = - Sum_i (e_delta) / (A * dt / fnum) 

where e_delta is the vibrational energy change in a particle, whose internal vibrational energy changes from Evib_pre to Evib_post when colliding with the surface element. The flux equation is the same as for the ke value.

The etot value calculates the total energy flux imparted to the surface element by particles in the group, such that energy lost by a particle is a positive flux. This is simply the sum of kinetic, rotational, and vibrational energies. Thus the total energy flux is the sum of what is computed by the ke, erot, and evib values.


Output info:

This compute calculates a per-surf array, with the number of columns equal to the number of values times the number of groups. The ordering of columns is first by values, then by groups. I.e. if the n and u values were specified as keywords, then the first two columns would be n and u for the first group, the 3rd and 4th columns would be n and u for the second group, etc.

Surface elements not in the specified group-ID will output zeroes for all their values.

The array can be accessed by any command that uses per-surf values from a compute as input. See Section 4.4 for an overview of SPARTA output options.

The per-surf array values will be in the units appropriate to the individual values as described above. N is unitless. Press, px, py, pz, shx, shy, shz are in in pressure units. Ke, erot, evib, and etot are in energy/area-time units for 3d simulations and energy/length-time units for 2d simulations.

Restrictions: none

Related commands:

fix ave/surf, dump surf

Default: none