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.
constexpr auto	CutoffFactor = 4_r
	vdW interaction radius w/r to inertial segment radius
constexpr auto	mm = 10_r
constexpr auto	nn = 10_r
constexpr auto	En = 1029_r
	CNT Young modulus in GPa based on atomistic simulations.
constexpr auto	Gs = 459_r
	CNT shear modulus in GPa based on atomistic simulations.
constexpr auto	a_CC = 1.42_r
	Equilibrium distance of a covalent C-C bond.
constexpr auto	a_VD = 3.35_r
	Equilibrium vdW separation of two CNT surfaces.
constexpr auto	R_CNT = 6.78_r
	CNT radius.
constexpr auto	R_1 = R_CNT + 0.5_r * a_VD
	external radius of an idealized hollow cylindrical shell
constexpr auto	R_2 = R_CNT - 0.5_r * a_VD
	internal radius of an idealized hollow cylindrical shell
constexpr auto	T = 2_r * R_CNT
	height of a cylindrical segment
constexpr auto	ro = 4_r * mm / ( math::root_three * a_CC )
	linear density in atoms per A
constexpr auto	M_C = 12.011_r
	Atomic mass of Carbon in AMU.
constexpr auto	mass_T = ro * T * M_C * 104.397_r
	Mass of the repetitive cell in AMU.
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.
const double	dens_capsule = mass_T / vol_capsule
	Density of a capsule.
constexpr auto	knorm = (En * 0.006242_r) / T
	V-bond parameter.
constexpr auto	kshear = (Gs * 0.006242_r) / T
	V-bond parameter.
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
constexpr auto	dens_sphere = mass_T / vol_sphere
	density of a sphere

Variable Documentation

a_CC

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

constexpr

Equilibrium distance of a covalent C-C bond.

a_VD

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

constexpr

Equilibrium vdW separation of two CNT surfaces.

CutoffFactor

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

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

constexpr

density of a sphere

dT

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

constexpr

timestep is fixed to 20 fs.

En

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

constexpr

CNT Young modulus in GPa based on atomistic simulations.

Gs

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

constexpr

CNT shear modulus in GPa based on atomistic simulations.

inner_radius

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

constexpr

knorm

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

constexpr

V-bond parameter.

kshear

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

constexpr

V-bond parameter.

M_C

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

constexpr

Atomic mass of Carbon in AMU.

margin

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

constexpr

mass_T

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

constexpr

Mass of the repetitive cell in AMU.

mm

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

constexpr

nn

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

constexpr

outer_radius

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

constexpr

R_1

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

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

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

constexpr

CNT radius.

ro

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

constexpr

linear density in atoms per A

T

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

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