Parameters.h File Reference

Detailed Description

Author

Igor Ostanin i.ost.nosp@m.anin.nosp@m.@skol.nosp@m.tech.nosp@m..ru

Grigorii Drozdov drozd.nosp@m.013@.nosp@m.umn.e.nosp@m.du

Sebastian Eibl sebas.nosp@m.tian.nosp@m..eibl.nosp@m.@fau.nosp@m..de

#include "core/DataTypes.h"
#include "core/math/Constants.h"

Namespaces
namespace	walberla
	Storage for detected contacts which can be used to perform actions for all contacts, e.g.
namespace	walberla::mesa_pd
namespace	walberla::mesa_pd::kernel
namespace	walberla::mesa_pd::kernel::cnt

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