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. 2022 Oct 20;14(20):4435. doi: 10.3390/polym14204435
AMO Amorphous
BCC Body-Centered Cubic
CCAMs Chain-Connectivity-Altering Moves
CCE Characteristic Crystallographic Element (norm)
FCC Face Centered Cubic
FIV Fivefold
HCP Hexagonal Close Packed
HS Hard Sphere
KMC Kinetic Monte Carlo
MC Monte Carlo
MD Molecular Dynamics
PBC Periodic Boundary Condition
rHCP Random Hexagonal Close Packed
VC Voronoi Cell
List of variables
b asphericity
blen bond length
b0 Kuhn length
c acylindricity
dl mumerical tolerance in bond length
G second-order gyration tensor
I position index
k Boltzmann constant
l,lave,lmin,lmax chain length, average, minimum-, maximum chain length
ndis number of trials in configurational bias schemes
nFIV number of fivefold sites
N number of polymer chains
Nframes number of frames
Nsites total number of monomeric sites
NV number of vertices of the Voronoi polyhedron
rij distance between monomers i and j
rm position vector of a monomer.
R displacement from Voronoi Cell centroid vector
Rg radius of gyration
Ree end-to-end distance
s entropy
SX order parameter for crystal type X
T temperature
uHS hard sphere interaction energy
U internal energy
V,Vac,Vsph,VVC volume, accessible volume, monomer volume, Voronoi cell volume
Va accessible volume
Greek symbols    
Δsmconf conformational entropy difference per monomer
Δsmtrans translational entropy difference per monomer
εX CCE-norm with respect to crystal type X
ϕ torsion angle
κ2 relative shape anisotropy
λ12,λ22,λ32 eigenvalues of G
φ volume fraction
φ* volume fraction relative to maximum HS packing density (0.7405)
σ monomer diameter
μ chemical potential
ν Flory exponent
τc total crystallinity
θ bending angle