LI Xiaoyi, LI Xin, WU Dacheng, ZHAO Delu. ADSORPTION AND COLLAPSE OF A POLYMER CHAIN MODELED BY A SELF-AVOIDING WALK ON THE CUBIC LATTICE[J]. Acta Polymerica Sinica, 2001,(5):618-624.
LI Xiaoyi, LI Xin, WU Dacheng, ZHAO Delu. ADSORPTION AND COLLAPSE OF A POLYMER CHAIN MODELED BY A SELF-AVOIDING WALK ON THE CUBIC LATTICE[J]. Acta Polymerica Sinica, 2001,(5):618-624.DOI:
The thermodynamic properties of a polymer chain with a length of N=100 near an adsorbed surface
modeled by a self-avoiding walk on the simple cubic lattice in addition to both the vertex-plane interaction energy ε1 and the vertex-vertex interaction energy ε2
were calculated by means of the multiple Markov chains method.These two interaction energy terms ε1 and ε2 were related to the vertex-plane interaction parameter α and the vertex-vertex interaction parameter β.The statistical physical quantities obtained by Mont Carlo simulations include the free energy FN(α
β)
the heat capacities а2FN(α
β)/а2 α and а2 FN (α
β)/а2 β
the mean number of visits per edge m〉/N.the mean number of contacts per edge〈n〉/N and the mean square z-component Rz2 of the end-to-end distance.It suggests a new method to eonstruct the α-β phase diagram by structure parameters〈m〉/N
〈n〉/N and RZ2
which is very similar to that obtained by the traditional method using peaks of the heat capacity.The α-β phase diagrams indicated that there are four regions of phases
which are desorbed-expanded (DE)
adsorbed-expanded (AE)
desorbed-compact (DC) and adsorbed-compact (AC).In both expanded phase and compact phase
there were adsorption transitions as the surface interaction increased.In both desorbed and adsorbed phases
there were collapse transitions as the nearest-neighbor interaction increased.It is also found that there are two triple points in the α-β phase diagram
which represent the coexistance of the three phases AE-AC-DC and AE-DE-DC