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受限于两平行板间的对称星形共聚物A
m Bm 熔体相行为的格子自洽场理论研究Lattice Self-consistent Field Calculations of Phase Behavior of Symmetric Star Block Copolymers A
m Bm Confined between Two Parallel Surfaces- 高分子学报 2021年52卷第1期 页码：102-112
- 作者机构：
1.教育部功能高分子材料重点实验室 南开大学物理科学学院 天津 300071
2.Department of Chemical and Biological Engineering, Colorado State University, USA CO 80523-1370
- 作者简介：
E-mail: baohui@nankai.edu.cn Bao-hui Li, E-mail: baohui@nankai.edu.cn
- 基金信息：国家自然科学基金(基金号 21574071, 21774066，21528401, 21829301)、教育部创新团队发展计划(项目号 IRT1257)、高等学校学科创新引智111计划(项目号 B16027)项目和外国文化教育专家项目(项目号 G20190002001)资助()
DOI：10.11777/j.issn1000-3304.2020.20119
中图分类号：纸质出版日期：2021-1-3，
网络出版日期：2020-8-25，
收稿日期：2020-5-12，
修回日期：2020-6-3，
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张景雪, 吴佳坪, 王强, 李宝会. 受限于两平行板间的对称星形共聚物A
m Bm 熔体相行为的格子自洽场理论研究[J]. 高分子学报, 2021,52(1):102-112.Jing-xue Zhang, Jia-ping Wu, Qiang Wang, Bao-hui Li. Lattice Self-consistent Field Calculations of Phase Behavior of Symmetric Star Block Copolymers A
m Bm Confined between Two Parallel Surfaces[J]. Acta Polymerica Sinica, 2021,52(1):102-112.张景雪, 吴佳坪, 王强, 李宝会. 受限于两平行板间的对称星形共聚物A
m Bm 熔体相行为的格子自洽场理论研究[J]. 高分子学报, 2021,52(1):102-112. DOI： 10.11777/j.issn1000-3304.2020.20119.Jing-xue Zhang, Jia-ping Wu, Qiang Wang, Bao-hui Li. Lattice Self-consistent Field Calculations of Phase Behavior of Symmetric Star Block Copolymers A
m Bm Confined between Two Parallel Surfaces[J]. Acta Polymerica Sinica, 2021,52(1):102-112. DOI： 10.11777/j.issn1000-3304.2020.20119.
摘要
采用格子自洽场理论计算研究了受限于2个平行板间的对称星形共聚物A
m
B
m
(
m
= 1，2，3，4，5)熔体形成的层状相结构. 在给定的相互作用下(
χN
AB
不变，
χ
为Flory-Huggins相互作用参数，
N
AB
= (
N
− 1)/
m
为单个聚合物分子中一对AB臂的总链节数目)，针对平行板间距为体相周期的情况，系统考察了共聚物链长
N
和单个聚合物分子中A(或B)臂数目
m
对受限层结构细节及层取向的影响. 由计算结果，当
N
或
N
AB
不变时，受限层的归一化界面宽度随
m
的增大而减小. 受限板为中性时，垂直层结构的单链自由能比平行层结构的低. 随着板对共聚物中一种嵌段的选择作用
Λ
的增大，体系发生垂直层到平行层的转变，该转变为一阶相变. 当
m
不变时，
N
越小，上述转变出现在越大的
Λ
值处，体系越容易保持垂直层结构. 并且
N
越小，层状结构周期越小. 当
N
或
N
AB
不变时，
m
越大体系越容易保持垂直层结构. 总之，星形共聚物的链长越短、臂数越多时，垂直层稳定的
Λ
区间越大、层状结构的界面宽度越小. 这些结论可以指导刻蚀应用中对体系参数的选择.
Abstract
We studied the lamellar structures formed by incompressible melts of symmetric star block copolymer (BCP) A
m
B
m
confined between two identical
homogeneous and parallel surfaces with their separation equal to the bulk lamellar period
using the self-consistent field calculations on a simple cubic lattice. All the star BCPs have the same
χN
AB
value
where
χ
is the Flory-Huggins parameter characterizing the repulsion between two nearest-neighbor A and B segments
and
N
AB
is the number of segments on one pair of A- and B-arms. The effects of total chain length
N
and the number of A or B arms
m
in each A
m
B
m
chain on the lamellar structure and orientation were investigated in detail. We found that the normalized A-B interfacial widths of the confined lamellae increase with decreasing
m
at fixed
N
or
N
AB
= (
N
− 1)/
m
. The calculated Helmholtz free energy per chain shows that perpendicular lamellae are stable over parallel lamellae when the two confining surfaces are neutral. As the surface preference
Λ
(
e.g.
for B-segments) increases
all systems exhibit a first-order phase transition from perpendicular to parallel lamellae. At a fixed
m
value
the star BCPs with smaller
N
have larger
Λ
range to form perpendicular lamellae. At a fixed
N
(or
N
AB
)
the star BCPs with larger
m
have larger
Λ
range to form perpendicular lamellae. These findings may provide useful information for the lithographic applications of BCPs.
关键词
星形共聚物格子自洽场理论平行板受限层状结构
Keywords
Star block copolymersLattice self-consistent field theoryConfined between two parallel surfacesLamellar phase
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