walberla::mesa_pd::kernel::cnt Namespace Reference

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...
 

Variable Documentation

◆ a_CC

constexpr auto walberla::mesa_pd::kernel::cnt::a_CC = 1.42_r
constexpr

Equilibrium distance of a covalent C-C bond.

◆ a_VD

constexpr auto walberla::mesa_pd::kernel::cnt::a_VD = 3.35_r
constexpr

Equilibrium vdW separation of two CNT surfaces.

◆ CutoffFactor

constexpr auto walberla::mesa_pd::kernel::cnt::CutoffFactor = 4_r
constexpr

vdW interaction radius w/r to inertial segment radius

◆ dens_capsule

const double walberla::mesa_pd::kernel::cnt::dens_capsule = mass_T / vol_capsule

Density of a capsule.

◆ dens_sphere

constexpr auto walberla::mesa_pd::kernel::cnt::dens_sphere = mass_T / vol_sphere
constexpr

density of a sphere

◆ dT

constexpr auto walberla::mesa_pd::kernel::cnt::dT = 20_r
constexpr

timestep is fixed to 20 fs.

◆ En

constexpr auto walberla::mesa_pd::kernel::cnt::En = 1029_r
constexpr

CNT Young modulus in GPa based on atomistic simulations.

◆ Gs

constexpr auto walberla::mesa_pd::kernel::cnt::Gs = 459_r
constexpr

CNT shear modulus in GPa based on atomistic simulations.

◆ inner_radius

constexpr auto walberla::mesa_pd::kernel::cnt::inner_radius = 1.5811_r * R_CNT
constexpr

◆ knorm

constexpr auto walberla::mesa_pd::kernel::cnt::knorm = (En * 0.006242_r) / T
constexpr

V-bond parameter.

◆ kshear

constexpr auto walberla::mesa_pd::kernel::cnt::kshear = (Gs * 0.006242_r) / T
constexpr

V-bond parameter.

◆ M_C

constexpr auto walberla::mesa_pd::kernel::cnt::M_C = 12.011_r
constexpr

Atomic mass of Carbon in AMU.

◆ margin

constexpr auto walberla::mesa_pd::kernel::cnt::margin = 10.e-10_r
constexpr

◆ mass_T

constexpr auto walberla::mesa_pd::kernel::cnt::mass_T = ro * T * M_C * 104.397_r
constexpr

Mass of the repetitive cell in AMU.

◆ mm

constexpr auto walberla::mesa_pd::kernel::cnt::mm = 10_r
constexpr

◆ nn

constexpr auto walberla::mesa_pd::kernel::cnt::nn = 10_r
constexpr

◆ outer_radius

constexpr auto walberla::mesa_pd::kernel::cnt::outer_radius = CutoffFactor * R_CNT
constexpr

◆ R_1

constexpr auto walberla::mesa_pd::kernel::cnt::R_1 = R_CNT + 0.5_r * a_VD
constexpr

external radius of an idealized hollow cylindrical shell

◆ R_2

constexpr auto walberla::mesa_pd::kernel::cnt::R_2 = R_CNT - 0.5_r * a_VD
constexpr

internal radius of an idealized hollow cylindrical shell

◆ R_CNT

constexpr auto walberla::mesa_pd::kernel::cnt::R_CNT = 6.78_r
constexpr

CNT radius.

◆ ro

constexpr auto walberla::mesa_pd::kernel::cnt::ro = 4_r * mm / ( math::root_three * a_CC )
constexpr

linear density in atoms per A

◆ T

constexpr auto walberla::mesa_pd::kernel::cnt::T = 2_r * R_CNT
constexpr

height of a cylindrical segment

◆ vol_capsule

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.

◆ vol_sphere

constexpr auto walberla::mesa_pd::kernel::cnt::vol_sphere = (4_r/3_r) * math::pi * (inner_radius * inner_radius * inner_radius)
constexpr

volume of a sphere