You need JavaScript to view this

Phase transitions in polymeric systems: a challenge for Monte Carlo simulation

Abstract

Polymers are more difficult to simulate than small molecule systems, due to the large size of random polymer coils (and their slow relaxation, that is observed when dynamic simulation algorithms are used). However, variation of the chain length N of a flexible polymer chain provides a very useful additional control parameter, allowing stringent tests of theories, and new physical phenomena may emerge.As an example of these concepts, critical phenomena in polymer mixtures are described. It is shown that unmixing of symmetrical mixtures (N{sub A}=N{sub B}=N) is described by an equation for the critical temperature T`{sub c}(N)=aN+b rather than T{sub c}{proportional_to}{radical}(N) as claimed by some theories. While for finite N the critical behavior is Ising-like, for N{yields}{infinity} it becomes mean-field like, and this crossover creates interesting problems for the finite size scaling analysis of Monte Carlo data. Special problems occur also for asymmetric mixtures (semi-grandcanonical algorithms involve chain splitting and fusion, and finite size scaling analyses must take ``field mixing`` into account). Finally, studies of interfaces between coexisting phases require huge systems (>10million lattice sizes), but can be handled on parallel computers.Less well understood, however, are ordering phenomena in block copolymers: type and wavelength of the resulting mesophases change with temperature  More>>
Authors:
Binder, K; [1]  Deutsch, H P; [1]  Micka, U; [1]  Mueller, M [1] 
  1. Mainz Univ. (Germany). Inst. fuer Physik
Publication Date:
Apr 01, 1995
Product Type:
Journal Article
Report Number:
CONF-9409269-
Reference Number:
SCA: 990200; PA: AIX-26:064186; EDB-95:133378; SN: 95001458244
Resource Relation:
Journal Name: Nuclear Physics B, Proceedings Supplements; Journal Volume: 42; Conference: Lattice `94, Bielefeld (Germany), 25 Sep - 1 Oct 1994; Other Information: PBD: Apr 1995
Subject:
99 MATHEMATICS, COMPUTERS, INFORMATION SCIENCE, MANAGEMENT, LAW, MISCELLANEOUS; MONTE CARLO METHOD; COMPUTERIZED SIMULATION; PHASE TRANSFORMATIONS; POLYMERS; ALGORITHMS; ASYMPTOTIC SOLUTIONS; BOUNDARY CONDITIONS; COPOLYMERS; CRITICAL TEMPERATURE; INTERFACES; ISING MODEL; MEAN-FIELD THEORY; MIXING; MIXTURES; MOLECULAR STRUCTURE; ORDER PARAMETERS; ORDER-DISORDER TRANSFORMATIONS; PARALLEL PROCESSING; PHASE STUDIES; SCALING LAWS; TEMPERATURE DEPENDENCE
OSTI ID:
101006
Country of Origin:
Netherlands
Language:
English
Other Identifying Numbers:
Journal ID: NPBSE7; ISSN 0920-5632; TRN: NL95FF596064186
Submitting Site:
NLN
Size:
pp. 27-41
Announcement Date:
Oct 05, 1995

Citation Formats

Binder, K, Deutsch, H P, Micka, U, and Mueller, M. Phase transitions in polymeric systems: a challenge for Monte Carlo simulation. Netherlands: N. p., 1995. Web. doi:10.1016/0920-5632(95)00184-B.
Binder, K, Deutsch, H P, Micka, U, & Mueller, M. Phase transitions in polymeric systems: a challenge for Monte Carlo simulation. Netherlands. doi:10.1016/0920-5632(95)00184-B.
Binder, K, Deutsch, H P, Micka, U, and Mueller, M. 1995. "Phase transitions in polymeric systems: a challenge for Monte Carlo simulation." Netherlands. doi:10.1016/0920-5632(95)00184-B. https://www.osti.gov/servlets/purl/10.1016/0920-5632(95)00184-B.
@misc{etde_101006,
title = {Phase transitions in polymeric systems: a challenge for Monte Carlo simulation}
author = {Binder, K, Deutsch, H P, Micka, U, and Mueller, M}
abstractNote = {Polymers are more difficult to simulate than small molecule systems, due to the large size of random polymer coils (and their slow relaxation, that is observed when dynamic simulation algorithms are used). However, variation of the chain length N of a flexible polymer chain provides a very useful additional control parameter, allowing stringent tests of theories, and new physical phenomena may emerge.As an example of these concepts, critical phenomena in polymer mixtures are described. It is shown that unmixing of symmetrical mixtures (N{sub A}=N{sub B}=N) is described by an equation for the critical temperature T`{sub c}(N)=aN+b rather than T{sub c}{proportional_to}{radical}(N) as claimed by some theories. While for finite N the critical behavior is Ising-like, for N{yields}{infinity} it becomes mean-field like, and this crossover creates interesting problems for the finite size scaling analysis of Monte Carlo data. Special problems occur also for asymmetric mixtures (semi-grandcanonical algorithms involve chain splitting and fusion, and finite size scaling analyses must take ``field mixing`` into account). Finally, studies of interfaces between coexisting phases require huge systems (>10million lattice sizes), but can be handled on parallel computers.Less well understood, however, are ordering phenomena in block copolymers: type and wavelength of the resulting mesophases change with temperature and composition, and since the ordering is typically incommensurate with the lattice linear dimension, no simple finite-size behavior emerges. ((orig.)).}
doi = {10.1016/0920-5632(95)00184-B}
journal = {Nuclear Physics B, Proceedings Supplements}
volume = {42}
journal type = {AC}
place = {Netherlands}
year = {1995}
month = {Apr}
}