Nonequilibrium Simulations of Lamellae Forming Block Copolymers under Steady Shear: A Comparison of Dissipative Particle Dynamics and Brownian Dynamics

被引：37

作者：

Peters, Brandon L. ^{[1
]}

Ramirez-Hernandez, Abelardo ^{[1
]}

Pike, Darin Q. ^{[2
]}

Mueller, Marcus ^{[3
]}

de Pablo, Juan J. ^{[1
,4
]}

机构：

[1] Univ Wisconsin, Dept Chem & Biol Engn, Madison, WI 53706 USA

[2] Sandia Natl Labs, Albuquerque, NM 87185 USA

[3] Univ Gottingen, Inst Theoret Phys, D-37077 Gottingen, Germany

[4] Univ Chicago, Inst Mol Engn, Chicago, IL 60637 USA

来源：

MACROMOLECULES | 2012年 / 45卷 / 19期

基金：

美国国家科学基金会;

关键词：

DIBLOCK COPOLYMER; THIN-FILMS; MOLECULAR-DYNAMICS; STATISTICAL-MECHANICS; INDUCED ALIGNMENT; ORIENTATION; ARRAYS; FLOW; NANOSTRUCTURES; LITHOGRAPHY;

D O I：

10.1021/ma301541f

中图分类号：

O63 [高分子化学（高聚物）];

学科分类号：

070305 ; 080501 ; 081704 ;

摘要：

Nonequilibrium simulations of lamellae-forming block copolymers are investigated by means of theoretically informed coarse-grained Brownian dynamics simulations and dissipative particle dynamics. Three lamellar orientations are subjected to steady shear, which differ in the direction of the microstructure with respect to the shear plane. The stable orientations are identified as a function of shear rate. It is found that for Brownian dynamics simulations the transition from parallel to perpendicular does not occur; however, by including local conservation of momentum, the lamellae exhibit this transition. The velocity profiles, stresses, and angles of the blocks in the system were analyzed to yield insights into why parallel orientations are less stable at higher shear rates.

引用

页码：8109 / 8116

页数：8

共 50 条

[1] Hard discs under steady shear: comparison of Brownian dynamics simulations and mode coupling theory
Henrich, Oliver
Weysser, Fabian
Cates, Michael E.
Fuchs, Matthias
[J]. PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 2009, 367 (1909): : 5033 - 5050
[2] Brownian dynamics simulations of telechelic polymer - latex suspensions under steady shear
Krishnamurthy, Sriram
Parthasarathy, Gopal
Larson, Ronald G.
Mani, Ethayaraja
[J]. SOFT MATTER, 2023, 19 (16) : 2949 - 2961
[3] Dissipative particle dynamics simulations of polymer brushes: Comparison with molecular dynamics simulations
Pal, Sandeep
Seidel, Christian
[J]. MACROMOLECULAR THEORY AND SIMULATIONS, 2006, 15 (09) : 668 - 673
[4] NONEQUILIBRIUM BROWNIAN DYNAMICS SIMULATIONS OF SHEAR THINNING IN CONCENTRATED COLLOIDAL SUSPENSIONS
WILEMSKI, G
[J]. JOURNAL OF STATISTICAL PHYSICS, 1991, 62 (5-6) : 1239 - 1253
[5] Brownian dynamics simulations of nanosheet solutions under shear
Xu, Yueyi
Green, Micah J.
[J]. JOURNAL OF CHEMICAL PHYSICS, 2014, 141 (02):
[6] Brownian dynamics simulations of dendrimers under shear flow
Lyulin, AV
Davies, GR
Adolf, DB
[J]. MACROMOLECULES, 2000, 33 (09) : 3294 - 3304
[7] Dissipative particle dynamics simulations of the morphologies and dynamics of linear ABC triblock copolymers in solutions
Zhou, Chun
Xia, Honggang
Zhou, Yang
Xue, Xianggui
Luo, Shikai
[J]. RSC ADVANCES, 2015, 5 (71) : 58024 - 58031
[8] Shear flow behaviors of rod-coil diblock copolymers in solution: A nonequilibrium dissipative particle dynamics simulation
Xu, Pengxiang
Lin, Jiaping
Wang, Liquan
Zhang, Liangshun
[J]. JOURNAL OF CHEMICAL PHYSICS, 2017, 146 (18):
[9] NONEQUILIBRIUM MOLECULAR AND BROWNIAN DYNAMICS SIMULATIONS OF SHEAR THINNING OF INVERSE POWER FLUIDS
HEYES, DM
MITCHELL, PJ
[J]. MOLECULAR PHYSICS, 1995, 84 (02) : 261 - 280
[10] Dissipative particle dynamics for directed self-assembly of block copolymers
Huang, Hejin
Alexander-Katz, Alfredo
[J]. JOURNAL OF CHEMICAL PHYSICS, 2019, 151 (15):

← 1 2 3 4 5 →