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

Classes

Variables

Variable Documentation

◆ a_CC

◆ a_VD

◆ CutoffFactor

◆ dens_capsule

◆ dens_sphere

◆ dT

◆ En

◆ Gs

◆ inner_radius

◆ knorm

◆ kshear

◆ M_C

◆ margin

◆ mass_T

◆ mm

◆ nn

◆ outer_radius

◆ R_1

◆ R_2

◆ R_CNT

◆ ro

◆ T

◆ vol_capsule

◆ vol_sphere