ICCAS OpenIR
Adsorption and collapse of a polymer chain modeled by a self-avoiding walk on the cubic lattice
Li, XY; Li, X; Wu, DC; Zhao, DL
2001-10-01
Source PublicationACTA POLYMERICA SINICA
ISSN1000-3304
Issue5Pages:618-624
AbstractThe 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 epsilon (1) and the vertex-vertex interaction energy epsilon (2), were calculated by means of the multiple Markov chains method. These two interaction energy terms epsilon (1) and epsilon (2) were related to the vertex-plane interaction parameter alpha and the vertex-vertex interaction parameter beta. The statistical physical quantities obtained by Mont Carlo simulations include the free energy F-N (alpha, beta), the heat capacities partial derivative F-2(N) (alpha, beta)/partial derivative (2) alpha and partial derivative F-2(N) (alpha, beta)/partial derivative (2)beta, the mean number of visits per edge (m)/N, the mean number of contacts per edge (n)/N and the mean square z-component R-z(2) of the end-to-end distance. It suggests a new method to construct the alpha-beta phase diagram by structure parameters [m]/N, [n]/N and R-z(2) which is very similar to that obtained by the traditional method using peaks of the heat capacity. The alpha-beta 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 alpha-beta phase diagram, which represent the coexistance of the three phases AE-AC-DC and AE-DE-DC, respectively, and AE-DE-DC, respectively.
KeywordSelf-avoiding Adsorption Collapse Nearest-neighbor Interacting Phases Diagram
Indexed BySCI
Language英语
WOS IDWOS:000171853600013
PublisherSCIENCE PRESS
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Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/76718
Collection中国科学院化学研究所
Corresponding AuthorLi, XY
Affiliation1.Sichuan Univ, Coll Text, Chengdu 610065, Peoples R China
2.Chinese Acad Sci, Inst Chem, State Key Lab Polymer Phys & Chem, Beijing 100080, Peoples R China
Recommended Citation
GB/T 7714
Li, XY,Li, X,Wu, DC,et al. 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.
APA Li, XY,Li, X,Wu, DC,&Zhao, DL.(2001).Adsorption and collapse of a polymer chain modeled by a self-avoiding walk on the cubic lattice.ACTA POLYMERICA SINICA(5),618-624.
MLA Li, XY,et al."Adsorption and collapse of a polymer chain modeled by a self-avoiding walk on the cubic lattice".ACTA POLYMERICA SINICA .5(2001):618-624.
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