For style wall/colloid, the energy E is given by an integrated form of -the pair_style colloid potential: +
For style wall/colloid, the energy E is given by an integrated form +of the pair_style colloid potential:
For the wall/colloid style, epsilon is effectively a Hamaker -constant with energy units for the colloid-wall interaction, R is -the radius of the colloid particle, D is the distance from the -surface of the colloid particle to the wall (r-R), and sigma is the -size of a constituent LJ particle inside the colloid particle. Note -that the cutoff distance Rc in this case is the distance from the -colloid particle center to the wall. +
For the wall/colloid style, R is the radius of the colloid +particle, D is the distance from the surface of the colloid particle +to the wall (r-R), and sigma is the size of a constituent LJ +particle inside the colloid particle and wall. Note that the cutoff +distance Rc in this case is the distance from the colloid particle +center to the wall. The prefactor epsilon can be thought of as an +effective Hamaker constant with energy units for the strength of the +colloid-wall interaction. More specifically, the epsilon pre-factor += 4 * pi^2 * rho_wall * rho_colloid * epsilon * sigma^6, where epsilon +and sigma are the LJ parameters for the constituent LJ +particles. Rho_wall and rho_colloid are the number density of the +constituent particles, in the wall and colloid respectively, in units +of 1/volume.
The wall/colloid interaction is derived by integrating over constituent LJ particles of size sigma within the colloid particle and a 3d half-lattice of Lennard-Jones 12/6 particles of size sigma -in the wall. +in the wall. As mentioned in the preceeding paragraph, the density of +particles in the wall and colloid can be different, as specified by +the epsilon pre-factor.
For the wall/harmonic style, epsilon is effectively the spring constant K, and has units (energy/distance^2). The input parameter diff --git a/doc/fix_wall.txt b/doc/fix_wall.txt index fa3e319797..332c65aecc 100644 --- a/doc/fix_wall.txt +++ b/doc/fix_wall.txt @@ -64,8 +64,8 @@ For style {wall/lj126}, the energy E is given by the 12/6 potential: :c,image(Eqs/pair_lj.jpg) -For style {wall/colloid}, the energy E is given by an integrated form of -the "pair_style colloid"_pair_colloid.html potential: +For style {wall/colloid}, the energy E is given by an integrated form +of the "pair_style colloid"_pair_colloid.html potential: :c,image(Eqs/fix_wall_colloid.jpg) @@ -112,18 +112,26 @@ The {wall/lj93} interaction is derived by integrating over a 3d half-lattice of Lennard-Jones 12/6 particles. The {wall/lj126} interaction is effectively a harder, more repulsive wall interaction. -For the {wall/colloid} style, {epsilon} is effectively a Hamaker -constant with energy units for the colloid-wall interaction, {R} is -the radius of the colloid particle, {D} is the distance from the -surface of the colloid particle to the wall (r-R), and {sigma} is the -size of a constituent LJ particle inside the colloid particle. Note -that the cutoff distance Rc in this case is the distance from the -colloid particle center to the wall. +For the {wall/colloid} style, {R} is the radius of the colloid +particle, {D} is the distance from the surface of the colloid particle +to the wall (r-R), and {sigma} is the size of a constituent LJ +particle inside the colloid particle and wall. Note that the cutoff +distance Rc in this case is the distance from the colloid particle +center to the wall. The prefactor {epsilon} can be thought of as an +effective Hamaker constant with energy units for the strength of the +colloid-wall interaction. More specifically, the {epsilon} pre-factor += 4 * pi^2 * rho_wall * rho_colloid * epsilon * sigma^6, where epsilon +and sigma are the LJ parameters for the constituent LJ +particles. Rho_wall and rho_colloid are the number density of the +constituent particles, in the wall and colloid respectively, in units +of 1/volume. The {wall/colloid} interaction is derived by integrating over constituent LJ particles of size {sigma} within the colloid particle and a 3d half-lattice of Lennard-Jones 12/6 particles of size {sigma} -in the wall. +in the wall. As mentioned in the preceeding paragraph, the density of +particles in the wall and colloid can be different, as specified by +the {epsilon} pre-factor. For the {wall/harmonic} style, {epsilon} is effectively the spring constant K, and has units (energy/distance^2). The input parameter diff --git a/doc/pair_eff.html b/doc/pair_eff.html index 06f5455ce2..c183a434ca 100644 --- a/doc/pair_eff.html +++ b/doc/pair_eff.html @@ -37,7 +37,7 @@ pair_style eff/cut 40.0 ecp 1 Si 3 C pair_coeff * * pair_coeff 2 2 20.0 pair_coeff 1 s 0.320852 2.283269 0.814857 -pair_coeff 3 22.721015 0.728733 1.103199 17.695345 6.693621 +pair_coeff 3 p 22.721015 0.728733 1.103199 17.695345 6.693621
Description:
diff --git a/doc/units.html b/doc/units.html index ebf4dd9048..8fc0774c19 100644 --- a/doc/units.html +++ b/doc/units.html @@ -138,7 +138,7 @@ by the number of atoms, i.e. energy/atom. This can be changed via the