Classes | |
| class | AnisotropicVDWContact |
| anisotropic vdW contact More... | |
| class | IntegratedVDWContact |
| vdW Contact with integration More... | |
| class | IsotropicVDWContact |
| Isotropic vdW contact model. More... | |
| class | VBondContact |
| VBond interaction model. More... | |
| class | ViscousDamping |
| class | WallContact |
| Repulsive wall interaction kernel. More... | |
Variables | |
| constexpr auto | dT = 20_r |
| timestep is fixed to 20 fs. More... | |
| constexpr auto | CutoffFactor = 4_r |
| vdW interaction radius w/r to inertial segment radius More... | |
| constexpr auto | mm = 10_r |
| constexpr auto | nn = 10_r |
| constexpr auto | En = 1029_r |
| CNT Young modulus in GPa based on atomistic simulations. More... | |
| constexpr auto | Gs = 459_r |
| CNT shear modulus in GPa based on atomistic simulations. More... | |
| constexpr auto | a_CC = 1.42_r |
| Equilibrium distance of a covalent C-C bond. More... | |
| constexpr auto | a_VD = 3.35_r |
| Equilibrium vdW separation of two CNT surfaces. More... | |
| constexpr auto | R_CNT = 6.78_r |
| CNT radius. More... | |
| constexpr auto | R_1 = R_CNT + 0.5_r * a_VD |
| external radius of an idealized hollow cylindrical shell More... | |
| constexpr auto | R_2 = R_CNT - 0.5_r * a_VD |
| internal radius of an idealized hollow cylindrical shell More... | |
| constexpr auto | T = 2_r * R_CNT |
| height of a cylindrical segment More... | |
| constexpr auto | ro = 4_r * mm / ( math::root_three * a_CC ) |
| linear density in atoms per A More... | |
| constexpr auto | M_C = 12.011_r |
| Atomic mass of Carbon in AMU. More... | |
| constexpr auto | mass_T = ro * T * M_C * 104.397_r |
| Mass of the repetitive cell in AMU. More... | |
| const double | vol_capsule = (4_r/3_r) * math::pi * (R_CNT * R_CNT * R_CNT) + math::pi * R_CNT * R_CNT * T |
| Volume of a capsule. More... | |
| const double | dens_capsule = mass_T / vol_capsule |
| Density of a capsule. More... | |
| constexpr auto | knorm = (En * 0.006242_r) / T |
| V-bond parameter. More... | |
| constexpr auto | kshear = (Gs * 0.006242_r) / T |
| V-bond parameter. More... | |
| constexpr auto | margin = 10.e-10_r |
| constexpr auto | outer_radius = CutoffFactor * R_CNT |
| constexpr auto | inner_radius = 1.5811_r * R_CNT |
| constexpr auto | vol_sphere = (4_r/3_r) * math::pi * (inner_radius * inner_radius * inner_radius) |
| volume of a sphere More... | |
| constexpr auto | dens_sphere = mass_T / vol_sphere |
| density of a sphere More... | |
|
constexpr |
Equilibrium distance of a covalent C-C bond.
|
constexpr |
Equilibrium vdW separation of two CNT surfaces.
|
constexpr |
vdW interaction radius w/r to inertial segment radius
| const double walberla::mesa_pd::kernel::cnt::dens_capsule = mass_T / vol_capsule |
Density of a capsule.
|
constexpr |
density of a sphere
|
constexpr |
timestep is fixed to 20 fs.
|
constexpr |
CNT Young modulus in GPa based on atomistic simulations.
|
constexpr |
CNT shear modulus in GPa based on atomistic simulations.
|
constexpr |
V-bond parameter.
V-bond parameter.
|
constexpr |
Atomic mass of Carbon in AMU.
|
constexpr |
Mass of the repetitive cell in AMU.
|
constexpr |
|
constexpr |
|
constexpr |
external radius of an idealized hollow cylindrical shell
internal radius of an idealized hollow cylindrical shell
|
constexpr |
CNT radius.
|
constexpr |
linear density in atoms per A
|
constexpr |
height of a cylindrical segment
| const double walberla::mesa_pd::kernel::cnt::vol_capsule = (4_r/3_r) * math::pi * (R_CNT * R_CNT * R_CNT) + math::pi * R_CNT * R_CNT * T |
Volume of a capsule.
|
constexpr |
volume of a sphere