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Phase behavior and structure formation in linear multiblock copolymer solutions by Monte Carlo simulation
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10.1063/1.2905231
/content/aip/journal/jcp/128/16/10.1063/1.2905231
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/16/10.1063/1.2905231

Figures

Image of FIG. 1.
FIG. 1.

Critical micelle concentration as a function of reciprocal temperature for selected aggregate forming multiblocks as indicated in legend. Points are from simulations, with estimated statistical uncertainties in measured data represented by error bars. Lines are fitted to points according to Eq. (1).

Image of FIG. 2.
FIG. 2.

Parameter values as determined from Eq. (1) as a function of total solvophobic monomers per chain for multiblocks (◼, ◻) (this work) and diblocks (○) (Ref. 42). Points are from simulations, with estimated statistical uncertainties in measured data represented by error bars. Linear regression fit of data represented by solid line for and dashed line for and systems (for ).

Image of FIG. 3.
FIG. 3.

Representative aggregate size distributions for (A) and (B) systems at the conditions of Table II, calculated as a function of solvophobic monomer number and number of chains . All points are from simulations.

Image of FIG. 4.
FIG. 4.

Root mean squared radius of gyration [see Eq. (4)] of (◼) and (◻) systems of aggregate forming multiblocks as a function of . Values are calculated for aggregates in the vicinity of and at the conditions of Table II. Estimated uncertainties in values are represented by error bars.

Image of FIG. 5.
FIG. 5.

(A) Principal radii of gyration of multiblocks in the vicinity of (circles) and (triangles), calculated at the conditions of Table II. Corresponding root mean squared radii of gyration for each aggregate type are reported in legend, with estimated statistical uncertainties in the last digit reported in parentheses. (B) Representative configuration of aggregates in the vicinity of at the conditions of Table II and a simulation box size of .

Image of FIG. 6.
FIG. 6.

(A) Volume fraction distributions of total solvophobic monomers (open symbols) and total solvophilic monomers (filled symbols) as a function of the distance to the center of mass for aggregate forming systems at the conditions of Table II (B) Radially averaged probability distributions as a function of for systems at the conditions of (A). Only aggregates in the vicinity of are considered in these analyses.

Image of FIG. 7.
FIG. 7.

Representative snapshots and chain distributions of multiblock for simulations at the following conditions: (A) , , , and and (B) , , , and .

Image of FIG. 8.
FIG. 8.

Representative snapshots and aggregate size distributions of multiblocks for simulations at (A) , , , and , (B) , , , and , and (C) , , , and . Points are from simulations, with lines drawn for visual clarity.

Tables

Generic image for table
Table I.

Micellization vs phase separation for systems studied. Cells in bold type correspond to systems that from aggregates, while cells in nonbold type designate systems undergoing macroscopic phase separation.

Generic image for table
Table II.

Properties of aggregating multiblock systems. is the temperature and is the critical micelle concentration. Micellar aggregate size distributions were measured at and volume fraction of copolymer . is the number of solvophobic sites corresponding to the maximum of the monomer aggregate distribution, while is the number of chains corresponding to the maximum in the chain aggregate distribution. Estimated statistical uncertainties in units of the last digit reported are given in parentheses.

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/content/aip/journal/jcp/128/16/10.1063/1.2905231
2008-04-24
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Phase behavior and structure formation in linear multiblock copolymer solutions by Monte Carlo simulation
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/16/10.1063/1.2905231
10.1063/1.2905231
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